Molecule FYI-1008230

A

Molecule Summary:

ID: FYI-1008230
Names:
InChIKey: MOMDDQMIDWRHNC-IUCAKERBSA-O
SMILES: COC(=O)CNC(=O)[C@H](C[S+](C)C)NC(=O)CC[C@H](N)C(=O)O

Received at FYIcenter.com on: 2024-04-25

Molecule ID: FYI-1008230 Edit

Molecule Structure InChIKey: MOMDDQMIDWRHNC-IUCAKERBSA-O

Molecule Structure SMILES String: COC(=O)CNC(=O)[C@H](C[S+](C)C)NC(=O)CC[C@H](N)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008230
FYIcenter.com

 23 22  0  0  1  0  0  0  0  0999 V2000
    1.2105    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    3.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    1.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9141    2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3351    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455    1.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3351    3.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    4.2016    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    9.6924    5.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5475    4.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008230-3D
FYIcenter.com

 47 46  0  0  1  0  0  0  0  0999 V2000
   15.3351   -1.8466   -3.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2648   -0.8204   -4.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6819    0.2660   -4.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4821    0.3925   -5.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7243    1.3205   -5.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0704    2.4688   -5.8700 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7681    3.5728   -6.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9698    3.7180   -6.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723    4.6568   -6.9414 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5800    5.3935   -8.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0776    4.3080   -9.4747 S   0  3  0  0  0  0  0  0  0  0  0  0
   15.4395    3.7003   -9.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1668    5.5982  -10.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4733    5.6098   -5.9002 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3800    5.3979   -5.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5906    4.4647   -5.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1254    6.4842   -4.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2111    7.5646   -4.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8330    7.0724   -5.1343 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1060    8.2351   -5.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0080    6.4600   -3.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449    7.0982   -3.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2080    5.1298   -3.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8911   -2.6753   -3.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8129   -2.2195   -4.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6205   -1.4708   -3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4410    0.9117   -5.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2394    1.6519   -4.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0505    2.4924   -5.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9601    4.1843   -7.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9172    6.1769   -8.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4920    5.8894   -7.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1131    2.9793   -9.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5070    3.1828  -10.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7177    4.5170   -9.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0326    6.2354  -10.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2604    6.2088  -10.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2901    5.1206  -11.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1611    6.2996   -5.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0775    6.9328   -3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6979    6.0289   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7251    8.0398   -5.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0823    8.3386   -3.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9195    6.3399   -5.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9583    8.9120   -4.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1562    7.9357   -5.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8506    4.7189   -4.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9  7  1  0  0  0  0
  9 30  1  6  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 18  1  0  0  0  0
 19 44  1  6  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
$$$$

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2024-07-15, 1661👍, 0💬