BioLiP

PDB

BioLiP

PDB CCD ID:

3U7

Number of entries in BioLiP:

Chemical formula:

C16 H16 Cl2 N2 O4

InChI:

InChI=1S/C16H16Cl2N2O4/c17-15-10(11(21)4-6-13-19-7-8-20-13)3-5-12(16(15)18)24-9-1-2-14(22)23/h3,5,7-8H,1-2,4,6,9H2,(H,19,20)(H,22,23)

InChIKey:

LHJXZHKKMFVTIF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(c(c1C(=O)CCc2[nH]ccn2)Cl)Cl)OCCCC(=O)O
ACDLabs 12.01	O=C(c1ccc(OCCCC(=O)O)c(Cl)c1Cl)CCc2nccn2
CACTVS 3.385	OC(=O)CCCOc1ccc(C(=O)CCc2[nH]ccn2)c(Cl)c1Cl

Name:

4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid

ZINC:

ZINC000263620701

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).