BioLiP

PDB

BioLiP

PDB CCD ID:

SN5

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O5 S

InChI:

InChI=1S/C8H15NO5S/c1-3(15)9-5-7(12)6(11)4(2-10)14-8(5)13/h4-8,10-13H,2H2,1H3,(H,9,15)/t4-,5-,6-,7-,8-/m1/s1

InChIKey:

BIHKKHHUWVSGSD-FMDGEEDCSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(=S)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
ACDLabs 10.04	S=C(NC1C(O)C(O)C(OC1O)CO)C
OpenEye OEToolkits 1.6.1	CC(=S)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
OpenEye OEToolkits 1.6.1	CC(=S)NC1C(C(C(OC1O)CO)O)O
CACTVS 3.352	CC(=S)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O

Name:

2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose;
N-ethanethioyl-beta-D-glucosamine;
2-deoxy-2-(ethanethioylamino)-beta-D-glucose;
2-deoxy-2-(ethanethioylamino)-D-glucose;
2-deoxy-2-(ethanethioylamino)-glucose

ZINC:

ZINC000013510277

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).