Molecule FYI-1007455

A

Molecule Summary:

ID: FYI-1007455
Names:
InChIKey: BUZMZDDKFCSKOT-CIUDSAMLSA-K
SMILES: [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]

Received at FYIcenter.com on: 2024-02-23

Molecule ID: FYI-1007455 Edit

Molecule Structure InChIKey: BUZMZDDKFCSKOT-CIUDSAMLSA-K

Molecule Structure SMILES String: [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1007455
FYIcenter.com

 28 27  0  0  1  0  0  0  0  0999 V2000
   12.1244    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3 23  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  6  0  0  0
 13 23  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  6  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007455-3D
FYIcenter.com

 48 47  0  0  1  0  0  0  0  0999 V2000
    2.1489    0.1710    1.7493 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8643    0.0519    0.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0351   -0.7054   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -2.1723   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -2.2586    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -2.3220    0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -2.0969    1.9798 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0996    1.4766   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    2.2894   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    1.7339   -0.5216 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203    3.0637   -0.8490 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4682    4.2096    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    3.9748    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    4.9611    2.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    6.1181    2.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    4.4738    3.6576 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4583    2.8795   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318    1.9936   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889    3.7459   -1.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6753    3.8818   -1.5503 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3795    2.5581   -1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    2.6276   -1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6744    1.3221   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9943    0.2845   -2.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9369    1.4191   -1.9995 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0809    5.0308   -2.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313    4.9603   -3.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7786    5.9719   -2.0691 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9112   -0.7776    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    0.6636    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    0.6863    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -0.4545    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -0.6753   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -0.1592   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -2.7509   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -2.6112   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    1.0109   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    3.2707   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    4.3830   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    5.1403   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    4.0223    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    2.9684    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    4.3976   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9585    4.1747   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748    2.2325   -2.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0494    1.7710   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964    2.9806   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.3642   -2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  1  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 38  1  6  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 44  1  1  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
$$$$

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2024-03-07, 1572👍, 0💬