BioLiP

PDB

BioLiP

PDB CCD ID:

KOH

Number of entries in BioLiP:

Chemical formula:

C12 H11 Cl N2 O3

InChI:

InChI=1S/C12H11ClN2O3/c13-9-7-8(12-14-4-5-15-12)1-2-10(9)18-6-3-11(16)17/h1-2,4-5,7H,3,6H2,(H,14,15)(H,16,17)

InChIKey:

JDFUCVHWLSVLIA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCOc1ccc(cc1Cl)c2[nH]ccn2
OpenEye OEToolkits 2.0.5	c1cc(c(cc1c2[nH]ccn2)Cl)OCCC(=O)O

Name:

3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid

ZINC:

ZINC000584905567

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).