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BioLiP Library

PDB CCD ID: 7I0
Number of entries in BioLiP: 4
Chemical formula: C26 H20 Cl F N2 O2
InChI: InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)/C=C/c1ccc(cc1)C(/c1cc2c[NH]nc2cc1)=C(/CC)c1ccc(F)cc1Cl
OpenEye OEToolkits 2.0.7CC/C(=C(/c1ccc(cc1)/C=C/C(=O)O)\c2ccc3c(c2)c[nH]n3)/c4ccc(cc4Cl)F
CACTVS 3.385CC\C(c1ccc(F)cc1Cl)=C(c2ccc(\C=C\C(O)=O)cc2)/c3ccc4n[nH]cc4c3
CACTVS 3.385CCC(c1ccc(F)cc1Cl)=C(c2ccc(C=CC(O)=O)cc2)c3ccc4n[nH]cc4c3
OpenEye OEToolkits 2.0.7CCC(=C(c1ccc(cc1)C=CC(=O)O)c2ccc3c(c2)c[nH]n3)c4ccc(cc4Cl)F
Name:(2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid
ChEMBL: CHEMBL3581693
DrugBank: DB12253
ZINC: ZINC000114545220
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)(download the PDF file).
  • 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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