BioLiP

PDB

BioLiP

PDB CCD ID:

W8X

Number of entries in BioLiP:

Chemical formula:

C16 H13 Br Cl N O4

InChI:

InChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21)

InChIKey:

PAOIFRPAIJVWIK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2
ACDLabs 12.01	Brc1ccc(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
OpenEye OEToolkits 1.7.6	c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)Br

Name:

{2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid

ChEMBL:

CHEMBL4128992

ZINC:

ZINC000096174853

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).