BioLiP

PDB

BioLiP

PDB CCD ID:

3U8

Number of entries in BioLiP:

Chemical formula:

C16 H17 Cl N2 O4

InChI:

InChI=1S/C16H17ClN2O4/c17-12-10-11(13(20)4-6-15-18-7-8-19-15)3-5-14(12)23-9-1-2-16(21)22/h3,5,7-8,10H,1-2,4,6,9H2,(H,18,19)(H,21,22)

InChIKey:

YQQKFBDTNKJUPT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(cc1C(=O)CCc2[nH]ccn2)Cl)OCCCC(=O)O
ACDLabs 12.01	O=C(c1ccc(OCCCC(=O)O)c(Cl)c1)CCc2nccn2
CACTVS 3.385	OC(=O)CCCOc1ccc(cc1Cl)C(=O)CCc2[nH]ccn2

Name:

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

ZINC:

ZINC000263621295

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).