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BioLiP

PDB CCD ID: P47
Number of entries in BioLiP: 1
Chemical formula: C17 H15 Cl O2
InChI: InChI=1S/C17H15ClO2/c18-16-10-7-13(8-11-16)6-9-15(12-17(19)20)14-4-2-1-3-5-14/h1-5,7-8,10-12H,6,9H2,(H,19,20)/b15-12-
InChIKey: LLJYFDRQFPQGNY-QINSGFPZSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1ccc(cc1)CCC(\c2ccccc2)=C\C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)/C(=C\C(=O)O)/CCc2ccc(cc2)Cl
CACTVS 3.341OC(=O)C=C(CCc1ccc(Cl)cc1)c2ccccc2
CACTVS 3.341OC(=O)\C=C(CCc1ccc(Cl)cc1)/c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=CC(=O)O)CCc2ccc(cc2)Cl
Name:(2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid
ChEMBL: CHEMBL539134
ZINC: ZINC000042923782
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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