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BioLiP

PDB CCD ID: 31S
Number of entries in BioLiP: 1
Chemical formula: C23 H19 Cl O2
InChI: InChI=1S/C23H19ClO2/c24-22-14-7-17(8-15-22)6-9-21(16-23(25)26)20-12-10-19(11-13-20)18-4-2-1-3-5-18/h1-5,7-8,10-16H,6,9H2,(H,25,26)/b21-16-
InChIKey: KXEKGLNMBLODQT-PGMHBOJBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C=C(CCc1ccc(Cl)cc1)c2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)C(=CC(=O)O)CCc3ccc(cc3)Cl
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)/C(=C\C(=O)O)/CCc3ccc(cc3)Cl
CACTVS 3.385OC(=O)\C=C(\CCc1ccc(Cl)cc1)c2ccc(cc2)c3ccccc3
ACDLabs 12.01Clc1ccc(cc1)CCC(\c3ccc(c2ccccc2)cc3)=C\C(=O)O
Name:(2Z)-3-(biphenyl-4-yl)-5-(4-chlorophenyl)pent-2-enoic acid;
PS315
ZINC: ZINC000098208375
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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