BioLiP

PDB

BioLiP

PDB CCD ID:

S2L

Number of entries in BioLiP:

Chemical formula:

C14 H11 Cl O3

InChI:

InChI=1S/C14H11ClO3/c15-14-8-11(16)4-3-10(14)2-1-9-5-12(17)7-13(18)6-9/h1-8,16-18H/b2-1+

InChIKey:

YSKUNWVWMAIANA-OWOJBTEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(Cl)c1
CACTVS 3.385	Oc1ccc(C=Cc2cc(O)cc(O)c2)c(Cl)c1
OpenEye OEToolkits 2.0.6	c1cc(c(cc1O)Cl)C=Cc2cc(cc(c2)O)O
OpenEye OEToolkits 2.0.6	c1cc(c(cc1O)Cl)/C=C/c2cc(cc(c2)O)O
ACDLabs 12.01	c1c(cc(cc1O)[C@H]=Cc2c(cc(cc2)O)Cl)O

Name:

5-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol

ChEMBL:

CHEMBL4099088

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).