BioLiP

PDB

BioLiP

PDB CCD ID:

E29

Number of entries in BioLiP:

Chemical formula:

C10 H7 Cl N4 O2

InChI:

InChI=1S/C10H7ClN4O2/c11-8-2-3-9(15-6-12-13-14-15)7(5-8)1-4-10(16)17/h1-6H,(H,16,17)/b4-1+

InChIKey:

GSAATTZBRNUOQM-DAFODLJHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(cc1Cl)C=CC(=O)O)n2cnnn2
CACTVS 3.385	OC(=O)C=Cc1cc(Cl)ccc1n2cnnn2
OpenEye OEToolkits 1.7.6	c1cc(c(cc1Cl)/C=C/C(=O)O)n2cnnn2
ACDLabs 12.01	O=C(O)\C=C\c1cc(Cl)ccc1n2nnnc2
CACTVS 3.385	OC(=O)\C=C\c1cc(Cl)ccc1n2cnnn2

Name:

(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoic acid

ZINC:

ZINC000113916835

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).