Molecule FYI-1002111

A

Molecule Summary:

ID: FYI-1002111
Names:
InChIKey: WELQJJBXNVRLBC-GCRMGGTCSA-N
SMILES: CC(C)[C@H]4CC[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc3cccs3)CC4

Received at FYIcenter.com on: 2023-01-31

Molecule ID: FYI-1002111 Edit

Molecule Structure InChIKey: WELQJJBXNVRLBC-GCRMGGTCSA-N

Molecule Structure SMILES String: CC(C)[C@H]4CC[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc3cccs3)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002111
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
   17.9774    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2779    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4281    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.8077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  0  0  0  0
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 22 21  1  1  0  0  0
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 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 37 33  1  0  0  0  0
 38 30  2  0  0  0  0
 39 20  2  0  0  0  0
 40 10  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002111-3D
FYIcenter.com

 81 84  0  0  1  0  0  0  0  0999 V2000
    5.1541   10.9466   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   11.8131   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179   13.2701   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   11.6744   -0.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1141   10.2485   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    9.3172    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    9.9321    2.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9186    8.9317    3.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    9.1588    4.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    7.7590    3.4633 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    6.7058    4.4682 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9118    5.3243    3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    4.8185    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    5.1110    2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    4.7171    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.9903    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    3.6146    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1637    6.8019    5.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    7.9525    6.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    8.5183    7.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
$$$$

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2023-07-11, 2298👍, 0💬