BioLiP

PDB

BioLiP

PDB CCD ID:

W23

Number of entries in BioLiP:

Chemical formula:

C10 H10 F3 N O3 S

InChI:

InChI=1S/C10H10F3NO3S/c11-10(12,13)18(16,17)14-4-3-7-5-9(15)2-1-8(7)6-14/h1-2,5,15H,3-4,6H2

InChIKey:

HADUTEDIBIZUBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc2c(cc1O)CCN(C2)S(=O)(=O)C(F)(F)F
OpenEye OEToolkits 1.7.0	c1cc2c(cc1O)CC[N@](C2)S(=O)(=O)C(F)(F)F
CACTVS 3.370	Oc1ccc2CN(CCc2c1)[S](=O)(=O)C(F)(F)F
ACDLabs 12.01	FC(F)(F)S(=O)(=O)N2Cc1c(cc(O)cc1)CC2

Name:

2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol

ChEMBL:

CHEMBL1615276

ZINC:

ZINC000064754986

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).