BioLiP

PDB

BioLiP

PDB CCD ID:

9H8

Number of entries in BioLiP:

Chemical formula:

C6 H11 F3 N2 O2 S

InChI:

InChI=1S/C6H11F3N2O2S/c7-6(8,9)14(12,13)11-4-5-2-1-3-10-5/h5,10-11H,1-4H2/t5-/m0/s1

InChIKey:

RIWFUAUXWIEOTK-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1CC(NC1)CNS(=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6	C1C[C@H](NC1)CNS(=O)(=O)C(F)(F)F
CACTVS 3.385	FC(F)(F)[S](=O)(=O)NC[CH]1CCCN1
CACTVS 3.385	FC(F)(F)[S](=O)(=O)NC[C@@H]1CCCN1

Name:

1,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]methyl]methanesulfonamide

ZINC:

ZINC000034511078

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).