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BioLiP

PDB CCD ID: NJO
Number of entries in BioLiP: 1
Chemical formula: C33 H36 N4 O2 S
InChI: InChI=1S/C33H36N4O2S/c38-32(16-15-28-13-7-18-34-23-28)37-30(21-26-9-3-1-4-10-26)25-40-31(22-27-11-5-2-6-12-27)33(39)36-20-17-29-14-8-19-35-24-29/h1-14,18-19,23-24,30-31H,15-17,20-22,25H2,(H,36,39)(H,37,38)/t30-,31+/m0/s1
InChIKey: POMNLMWVULGBRT-IOWSJCHKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CCc4cccnc4
ACDLabs 12.01O=C(CCc1cccnc1)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1cccnc1
CACTVS 3.385O=C(CCc1cccnc1)N[C@H](CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3)Cc4ccccc4
CACTVS 3.385O=C(CCc1cccnc1)N[CH](CS[CH](Cc2ccccc2)C(=O)NCCc3cccnc3)Cc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CCc4cccnc4
Name:(2R)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]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).
  • 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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