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BioLiP

PDB CCD ID: A1A4T
Number of entries in BioLiP: 1
Chemical formula: C37 H43 N3 O2 S
InChI: InChI=1S/C37H43N3O2S/c1-37(2,3)36(42)40-33(24-29-18-20-32(21-19-29)31-16-8-5-9-17-31)27-43-34(25-28-12-6-4-7-13-28)35(41)39-23-11-15-30-14-10-22-38-26-30/h4-10,12-14,16-22,26,33-34H,11,15,23-25,27H2,1-3H3,(H,39,41)(H,40,42)/t33-,34+/m0/s1
InChIKey: VUJBFMQSVIKJNY-SZAHLOSFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)C(=O)NC(Cc1ccc(cc1)c2ccccc2)CSC(Cc3ccccc3)C(=O)NCCCc4cccnc4
OpenEye OEToolkits 2.0.7CC(C)(C)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc4
ACDLabs 14.52CC(C)(C)C(=O)NC(Cc1ccc(cc1)c1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1
CACTVS 3.385CC(C)(C)C(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccc(cc3)c4ccccc4
CACTVS 3.385CC(C)(C)C(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccc(cc3)c4ccccc4
Name:N-[(2S)-1-([1,1'-biphenyl]-4-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]-2,2-dimethylpropanamide
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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