BioLiP

PDB

BioLiP

PDB CCD ID:

MK4

Number of entries in BioLiP:

Chemical formula:

C16 H11 Br3 Cl N O4

InChI:

InChI=1S/C16H11Br3ClNO4/c17-8-3-12(18)11(13(19)4-8)6-21-16(24)10-2-1-9(20)5-14(10)25-7-15(22)23/h1-5H,6-7H2,(H,21,24)(H,22,23)

InChIKey:

MOXQMGQGUBSXPN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1cc(Br)cc(Br)c1CNC(=O)c2ccc(Cl)cc2OCC(=O)O
OpenEye OEToolkits 1.9.2	c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(cc(cc2Br)Br)Br
CACTVS 3.385	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(Br)cc(Br)cc2Br

Name:

{5-chloro-2-[(2,4,6-tribromobenzyl)carbamoyl]phenoxy}acetic acid

ZINC:

ZINC000584905625

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).