BioLiP

PDB

BioLiP

PDB CCD ID:

14T

Number of entries in BioLiP:

Chemical formula:

C14 H15 F4 N O6

InChI:

InChI=1S/C14H15F4NO6/c15-6-2-1-5(3-7(6)16)24-14-9(19-13(23)12(17)18)11(22)10(21)8(4-20)25-14/h1-3,8-12,14,20-22H,4H2,(H,19,23)/t8-,9-,10-,11-,14-/m1/s1

InChIKey:

YFQSDCPFGCAUBD-GOBQNSBTSA-N

SMILES:

Software	SMILES
CACTVS 3.352	OC[C@H]1O[C@@H](Oc2ccc(F)c(F)c2)[C@H](NC(=O)C(F)F)[C@@H](O)[C@@H]1O
CACTVS 3.352	OC[CH]1O[CH](Oc2ccc(F)c(F)c2)[CH](NC(=O)C(F)F)[CH](O)[CH]1O
OpenEye OEToolkits 1.6.1	c1cc(c(cc1OC2C(C(C(C(O2)CO)O)O)NC(=O)C(F)F)F)F
OpenEye OEToolkits 1.6.1	c1cc(c(cc1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C(F)F)F)F
ACDLabs 10.04	FC(F)C(=O)NC2C(O)C(O)C(OC2Oc1cc(F)c(F)cc1)CO

Name:

3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-beta-D-glucopyranoside;
3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-beta-D-glucoside;
3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-D-glucoside;
3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-glucoside

ZINC:

ZINC000058632992

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).