BioLiP

PDB

BioLiP

PDB CCD ID:

YYZ

Number of entries in BioLiP:

Chemical formula:

C9 H6 Cl2 O3

InChI:

InChI=1S/C9H6Cl2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,14H,(H,12,13)/b2-1+

InChIKey:

YCWRKUFHHMQSOU-OWOJBTEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1c(cc(c(c1Cl)O)Cl)/C=C/C(=O)O
ACDLabs 12.01	C([C@H]=Cc1cc(Cl)c(O)c(c1)Cl)(O)=O
CACTVS 3.385	OC(=O)C=Cc1cc(Cl)c(O)c(Cl)c1
OpenEye OEToolkits 2.0.6	c1c(cc(c(c1Cl)O)Cl)C=CC(=O)O
CACTVS 3.385	OC(=O)/C=C/c1cc(Cl)c(O)c(Cl)c1

Name:

(2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid

ZINC:

ZINC000033847518

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).