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BioLiP

PDB CCD ID: 4P3
Number of entries in BioLiP: 4
Chemical formula: C23 H16 Cl2 F4 N2 O3
InChI: InChI=1S/C23H16Cl2F4N2O3/c1-31(22(33)20-16(25)3-2-4-17(20)26)18-8-6-12(10-19(18)34-11-23(27,28)29)14-9-13(21(30)32)5-7-15(14)24/h2-10H,11H2,1H3,(H2,30,32)
InChIKey: NVMQCZDBIJGVBJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1ccc(Cl)c(c1)c2ccc(c(c2)OCC(F)(F)F)N(C(c3c(cccc3F)Cl)=O)C)N
CACTVS 3.385CN(C(=O)c1c(F)cccc1Cl)c2ccc(cc2OCC(F)(F)F)c3cc(ccc3Cl)C(N)=O
OpenEye OEToolkits 1.9.2CN(c1ccc(cc1OCC(F)(F)F)c2cc(ccc2Cl)C(=O)N)C(=O)c3c(cccc3Cl)F
Name:6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide
ChEMBL: CHEMBL3596631
ZINC: ZINC000211220630
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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