BioLiP

PDB

BioLiP

PDB CCD ID:

DQP

Number of entries in BioLiP:

Chemical formula:

C16 H9 Br5 Cl N O4

InChI:

InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)

InChIKey:

QYSFXUVFRUYJCZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(Br)c(Br)c(Br)c(Br)c2Br
ACDLabs 12.01	Brc1c(c(Br)c(Br)c(Br)c1Br)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
OpenEye OEToolkits 1.9.2	c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2Br)Br)Br)Br)Br

Name:

{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid

ChEMBL:

CHEMBL4092708

ZINC:

ZINC000584905552

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).