BioLiP

PDB

BioLiP

PDB CCD ID:

NTF

Number of entries in BioLiP:

Chemical formula:

C8 H12 F3 N O6

InChI:

InChI=1S/C8H12F3NO6/c9-8(10,11)7(17)12-6-5(16)4(15)3(14)2(1-13)18-6/h2-6,13-16H,1H2,(H,12,17)/t2-,3-,4+,5-,6-/m1/s1

InChIKey:

XMUBEPVSEUVEBW-VFUOTHLCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)C(F)(F)F)O)O)O)O
CACTVS 3.341	OC[C@H]1O[C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	C(C1C(C(C(C(O1)NC(=O)C(F)(F)F)O)O)O)O
CACTVS 3.341	OC[CH]1O[CH](NC(=O)C(F)(F)F)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	O=C(NC1OC(C(O)C(O)C1O)CO)C(F)(F)F

Name:

N-(trifluoroacetyl)-beta-D-glucopyranosylamine;
N-TRIFLURO-ACETYL-BETA-D-GLUCOPYRANOSYLAMINE;
N-(trifluoroacetyl)-beta-D-glucosylamine;
N-(trifluoroacetyl)-D-glucosylamine;
N-(trifluoroacetyl)-glucosylamine

ChEMBL:

CHEMBL1234850

ZINC:

ZINC000013863726

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).