BioLiP

PDB

BioLiP

PDB CCD ID:

4O8

Number of entries in BioLiP:

Chemical formula:

C16 H11 Br Cl F2 N O4

InChI:

InChI=1S/C16H11BrClF2NO4/c17-8-3-12(19)11(13(20)4-8)6-21-16(24)10-2-1-9(18)5-14(10)25-7-15(22)23/h1-5H,6-7H2,(H,21,24)(H,22,23)

InChIKey:

ITCYRGAOHOZIOB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)cc(Br)cc2F
OpenEye OEToolkits 1.7.6	c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(cc(cc2F)Br)F
ACDLabs 12.01	Fc1c(c(F)cc(Br)c1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O

Name:

{2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid

ZINC:

ZINC000096174854

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).