Molecule FYI-1007441

A

Molecule Summary:

ID: FYI-1007441
Names:
InChIKey: VNKFIYSJCAKPBP-OCTMGLTKSA-N
SMILES: C[C@@]15C=CC=C[C@]1(C)CN(C[C@@H](O)[C@H](Cc2cccc(N)c2)NC(=O)[C@H](CC(N)=O)NC(=O)c4ccc3cc([C@@H](N)CN)ccc3c4)[C@H](C(N)=O)C5.CC

Received at FYIcenter.com on: 2024-02-22

Molecule ID: FYI-1007441 Edit

Molecule Structure InChIKey: VNKFIYSJCAKPBP-OCTMGLTKSA-N

Molecule Structure SMILES String: C[C@@]15C=CC=C[C@]1(C)CN(C[C@@H](O)[C@H](Cc2cccc(N)c2)NC(=O)[C@H](CC(N)=O)NC(=O)c4ccc3cc([C@@H](N)CN)ccc3c4)[C@H](C(N)=O)C5.CC

Download SDF Download SVG Structure in 2D SDF:

FYI-1007441
FYIcenter.com

 54 57  0  0  0  0  0  0  0  0999 V2000
    8.5548   10.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5548   12.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225   12.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   12.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   10.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225    9.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7874    9.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199   10.6741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199   12.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7874   12.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2523    9.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2523    8.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4849    7.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4849    6.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2523    5.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2523    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4849    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4849    2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7174    1.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2523    1.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199    6.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9846    7.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964    9.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0989   13.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3998   12.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199    3.5585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7874    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5548    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5548    2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7874    5.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0231   14.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5363   13.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4950    8.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9500    7.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9500    6.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1825    5.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4148    6.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4148    7.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1825    8.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    0.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6272    8.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 21  2  0  0  0  0
 12 22  1  6  0  0  0
  1 23  1  6  0  0  0
  9 24  1  1  0  0  0
 24 25  2  0  0  0  0
 16 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  2  0  0  0  0
 28 30  2  0  0  0  0
 27 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 32 38  2  0  0  0  0
 31 35  2  0  0  0  0
 24 39  1  0  0  0  0
  2 40  1  6  0  0  0
 13 41  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 42 47  2  0  0  0  0
 42 43  1  0  0  0  0
 41 42  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  1  0  0  0
 46 52  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007441-3D
FYIcenter.com

110113  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  2  7  1  0  0  0  0
  2 52  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  2  0  0  0  0
  3 58  1  6  0  0  0
  4  5  1  1  0  0  0
  4 59  1  6  0  0  0
  5  6  2  0  0  0  0
  5 60  1  6  0  0  0
  6  7  1  1  0  0  0
  6 61  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 62  1  0  0  0  0
  8 63  1  0  0  0  0
  8 64  1  0  0  0  0
  9 10  1  0  0  0  0
  9 65  1  0  0  0  0
  9 66  1  0  0  0  0
 10 11  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 69  1  0  0  0  0
 13 70  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 71  1  0  0  0  0
 15 16  1  0  0  0  0
 15 72  1  0  0  0  0
 15 73  1  0  0  0  0
 16 22  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 74  1  0  0  0  0
 18 19  1  0  0  0  0
 18 75  1  0  0  0  0
 19 20  2  0  0  0  0
 19 76  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 22 79  1  0  0  0  0
 23 24  1  0  0  0  0
 23 80  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 26 81  1  0  0  0  0
 27 28  1  0  0  0  0
 27 82  1  0  0  0  0
 27 83  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 31 32  1  0  0  0  0
 31 86  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 47  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 87  1  0  0  0  0
 36 37  1  0  0  0  0
 36 88  1  0  0  0  0
 37 46  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 89  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 43  1  0  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 44 45  2  0  0  0  0
 44 97  1  0  0  0  0
 45 46  1  0  0  0  0
 45 98  1  0  0  0  0
 46 47  1  0  0  0  0
 47 99  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 48100  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50101  1  0  0  0  0
 50102  1  0  0  0  0
 52103  1  0  0  0  0
 52104  1  0  0  0  0
 53 54  1  0  0  0  0
 53105  1  0  0  0  0
 53106  1  0  0  0  0
 53107  1  0  0  0  0
 54108  1  0  0  0  0
 54109  1  0  0  0  0
 54110  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-07, 1006👍, 0💬