BioLiP

PDB

BioLiP

PDB CCD ID:

7HO

Number of entries in BioLiP:

Chemical formula:

C23 H18 Cl N O7

InChI:

InChI=1S/C23H18ClNO7/c24-15-10-8-14(9-11-15)12-31-19-7-3-5-17(23(29)30)21(19)25-22(28)16-4-1-2-6-18(16)32-13-20(26)27/h1-11H,12-13H2,(H,25,28)(H,26,27)(H,29,30)

InChIKey:

UUTYKXCXDYRGKN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(Oc1c(c(ccc1)C(=O)O)NC(=O)c2ccccc2OCC(O)=O)c3ccc(cc3)Cl
CACTVS 3.385	OC(=O)COc1ccccc1C(=O)Nc2c(OCc3ccc(Cl)cc3)cccc2C(O)=O
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C(=O)Nc2c(cccc2OCc3ccc(cc3)Cl)C(=O)O)OCC(=O)O

Name:

2-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-3-[(4-chlorophenyl)methoxy]benzoic acid

ChEMBL:

CHEMBL3957330

ZINC:

ZINC000584905453

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).