BioLiP

PDB

BioLiP

PDB CCD ID:

BN5

Number of entries in BioLiP:

Chemical formula:

C20 H20 Cl2 N2 O5

InChI:

InChI=1S/C20H20Cl2N2O5/c1-12-16(5-4-6-17(12)29-10-3-2-7-18(25)26)23-20(28)24-19(27)14-9-8-13(21)11-15(14)22/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,25,26)(H2,23,24,27,28)

InChIKey:

NJJIFGCFUDDBSP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCCCCC(O)=O
ACDLabs 10.04	O=C(c1ccc(Cl)cc1Cl)NC(=O)Nc2cccc(OCCCCC(=O)O)c2C
OpenEye OEToolkits 1.5.0	Cc1c(cccc1OCCCCC(=O)O)NC(=O)NC(=O)c2ccc(cc2Cl)Cl

Name:

5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-METHYLPHENOXY]PENTANOIC ACID;
5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID

DrugBank:

DB04645

ZINC:

ZINC000012504448

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).