BioLiP

PDB

BioLiP

PDB CCD ID:

27N

Number of entries in BioLiP:

Chemical formula:

C14 H11 Cl3 O2

InChI:

InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H

InChIKey:

IUGDILGOLSSKNE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(c2ccc(cc2)O)C(Cl)(Cl)Cl)O
ACDLabs 12.01	ClC(Cl)(Cl)C(c1ccc(O)cc1)c2ccc(O)cc2
CACTVS 3.385	Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl

Name:

4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol

ChEMBL:

CHEMBL196585

ZINC:

ZINC000000283101

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).