BioLiP

PDB

BioLiP

PDB CCD ID:

7HM

Number of entries in BioLiP:

Chemical formula:

C22 H16 Cl N O4

InChI:

InChI=1S/C22H16ClNO4/c23-16-10-8-14(9-11-16)13-28-19-7-3-6-18(22(26)27)20(19)24-12-15-4-1-2-5-17(15)21(24)25/h1-11H,12-13H2,(H,26,27)

InChIKey:

CZTVXWXZRFSBPJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(Oc1c(c(ccc1)C(O)=O)N2Cc3c(C2=O)cccc3)c4ccc(cc4)Cl
CACTVS 3.385	OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1N3Cc4ccccc4C3=O
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)CN(C2=O)c3c(cccc3OCc4ccc(cc4)Cl)C(=O)O

Name:

3-[(4-chlorophenyl)methoxy]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid

ChEMBL:

CHEMBL3947576

ZINC:

ZINC000584905358

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).