BioLiP

PDB

BioLiP

PDB CCD ID:

BN3

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl3 N2 O5

InChI:

InChI=1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)

InChIKey:

FYQVFMLCZJZZEM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c(cc1OCCCC(=O)O)Cl)NC(=O)NC(=O)c2ccc(cc2Cl)Cl
ACDLabs 10.04	Clc2cc(OCCCC(=O)O)ccc2NC(=O)NC(=O)c1ccc(Cl)cc1Cl
CACTVS 3.341	OC(=O)CCCOc1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1

Name:

4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOXY]BUTANOIC ACID;
4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID

DrugBank:

DB04643

ZINC:

ZINC000012504446

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).