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BioLiP

PDB CCD ID: NJ0
Number of entries in BioLiP: 1
Chemical formula: C31 H32 N4 O2 S
InChI: InChI=1S/C31H32N4O2S/c36-30(19-26-13-7-15-32-20-26)35-28(17-24-9-3-1-4-10-24)23-38-29(18-25-11-5-2-6-12-25)31(37)34-22-27-14-8-16-33-21-27/h1-16,20-21,28-29H,17-19,22-23H2,(H,34,37)(H,35,36)/t28-,29+/m0/s1
InChIKey: VWKVVAQTDPSAGA-URLMMPGGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Cc1cccnc1)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCc1cccnc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCc3cccnc3)NC(=O)Cc4cccnc4
CACTVS 3.385O=C(Cc1cccnc1)N[CH](CS[CH](Cc2ccccc2)C(=O)NCc3cccnc3)Cc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3)NC(=O)Cc4cccnc4
CACTVS 3.385O=C(Cc1cccnc1)N[C@H](CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3)Cc4ccccc4
Name:(2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl)methyl]propanamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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