BioLiP

PDB

BioLiP

PDB CCD ID:

FTS

Number of entries in BioLiP:

Chemical formula:

C13 H16 F4 N2 O2 S

InChI:

InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1

InChIKey:

BBUDQLKRZPRPFD-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)NCCC(F)(F)F
OpenEye OEToolkits 1.7.6	c1cc2c(cc1S(=O)(=O)NCCC(F)(F)F)CNC(C2)CF
ACDLabs 12.01	c2c1CNC(CF)Cc1ccc2S(=O)(=O)NCCC(F)(F)F
OpenEye OEToolkits 1.7.6	c1cc2c(cc1S(=O)(=O)NCCC(F)(F)F)CN[C@H](C2)CF
CACTVS 3.385	FC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)NCCC(F)(F)F

Name:

(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE;
3(R)-FLUOROMETHYL 7-TRIFLUOROPROPYLSULFONAMIDE 1,2,3,4-TETRAHYDROISOQUINOLINE

ChEMBL:

CHEMBL177101

DrugBank:

DB07798

ZINC:

ZINC000013581899

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).