BioLiP

PDB

BioLiP

PDB CCD ID:

VC1

Number of entries in BioLiP:

Chemical formula:

C23 H20 Cl F O4

InChI:

InChI=1S/C23H20ClFO4/c1-29-23(28)21-18(22(24)20(27)13-19(21)26)11-8-15-4-2-3-5-16(15)12-14-6-9-17(25)10-7-14/h2-7,9-10,13,26-27H,8,11-12H2,1H3

InChIKey:

IJGOZBLFBZMVDS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Oc1c(c(c(c(c1)O)Cl)CCc2ccccc2Cc3ccc(cc3)F)C(OC)=O
CACTVS 3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2ccccc2Cc3ccc(F)cc3
OpenEye OEToolkits 2.0.6	COC(=O)c1c(cc(c(c1CCc2ccccc2Cc3ccc(cc3)F)Cl)O)O

Name:

methyl 3-chloro-2-(2-{2-[(4-fluorophenyl)methyl]phenyl}ethyl)-4,6-dihydroxybenzoate

ChEMBL:

CHEMBL4159086

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).