BioLiP

PDB

BioLiP

PDB CCD ID:

A1I0L

Number of entries in BioLiP:

Chemical formula:

C9 H16 F N O5

InChI:

InChI=1S/C9H16FNO5/c1-4(12)11-6-8(14)7(13)5(3-10)16-9(6)15-2/h5-9,13-14H,3H2,1-2H3,(H,11,12)/t5-,6-,7-,8-,9-/m1/s1

InChIKey:

VGKZAKQBHODFLA-JGKVKWKGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[C@@H]1O[C@H](CF)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
OpenEye OEToolkits 2.0.7	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CF)O)O
CACTVS 3.385	CO[CH]1O[CH](CF)[CH](O)[CH](O)[CH]1NC(C)=O
OpenEye OEToolkits 2.0.7	CC(=O)NC1C(C(C(OC1OC)CF)O)O

Name:

methyl 2-acetamido-2-deoxy-6-fluoro-6-deoxy-beta-D-glucopyranoside;
methyl 2-acetamido-2-deoxy-6-fluoro-6-deoxy-beta-D-glucoside;
methyl 2-acetamido-2-deoxy-6-fluoro-6-deoxy-D-glucoside;
methyl 2-acetamido-2-deoxy-6-fluoro-6-deoxy-glucoside;
N-[(2R,3R,4R,5S,6S)-6-(fluoranylmethyl)-2-methoxy-4,5-bis(oxidanyl)oxan-3-yl]ethanamide

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).