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BioLiP

PDB CCD ID: XOU
Number of entries in BioLiP: 2
Chemical formula: C32 H30 N2 O4 S
InChI: InChI=1S/C32H30N2O4S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-39-21-25-8-4-2-5-9-25/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
InChIKey: DCCZUUDOXXRWAG-LJAQVGFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)N[C@@H](CSCc4ccccc4)C(=O)O
ACDLabs 12.01N(C(NC(CSCc1ccccc1)C(O)=O)=O)(Cc2ccc(C)cc2)C(=O)c4ccc(c3ccccc3)cc4
CACTVS 3.385Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)NC(CSCc4ccccc4)C(=O)O
CACTVS 3.385Cc1ccc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1
Name:(2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
ChEMBL: CHEMBL5077486
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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