BioLiP

PDB

BioLiP

PDB CCD ID:

6H1

Number of entries in BioLiP:

Chemical formula:

C15 H11 F3 O3

InChI:

InChI=1S/C15H11F3O3/c16-15(17,18)11-3-1-9(2-4-11)5-10-6-13-14(7-12(10)19)21-8-20-13/h1-4,6-7,19H,5,8H2

InChIKey:

CZTARKWMYGFNTE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(ccc1Cc2cc3c(cc2O)OCO3)C(F)(F)F
CACTVS 3.385	Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F
ACDLabs 12.01	c1(ccc(cc1)C(F)(F)F)Cc3c(cc2OCOc2c3)O

Name:

6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol

ZINC:

ZINC000584904688

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).