BioLiP

PDB

BioLiP

PDB CCD ID:

6ZX

Number of entries in BioLiP:

Chemical formula:

C10 H9 Cl O2

InChI:

InChI=1S/C10H9ClO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)/b7-6+

InChIKey:

SINDTVUVNPIJMY-VOTSOKGWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=CC(=O)O)c1ccc(cc1)Cl
OpenEye OEToolkits 1.7.6	C/C(=C\C(=O)O)/c1ccc(cc1)Cl
CACTVS 3.385	CC(=CC(O)=O)c1ccc(Cl)cc1
CACTVS 3.385	CC(=C/C(O)=O)\c1ccc(Cl)cc1

Name:

(E)-3-(4-chlorophenyl)but-2-enoic acid

ZINC:

ZINC000011628506

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).