BioLiP

PDB

BioLiP

PDB CCD ID:

MSX

Number of entries in BioLiP:

Chemical formula:

C7 H14 O4 S2

InChI:

InChI=1S/C7H14O4S2/c1-13-7-6(10)5(9)4(8)3(2-12)11-7/h3-10,12H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1

InChIKey:

VSIIBZKFQKUEEH-ULQPCXBYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC1C(O)C(O)C(OC1SC)CS
OpenEye OEToolkits 1.7.6	CS[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CS)O)O)O
CACTVS 3.385	CS[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6	CSC1C(C(C(C(O1)CS)O)O)O
CACTVS 3.385	CS[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O

Name:

methyl 1,6-dithio-alpha-D-mannopyranoside;
1,6-DIDEOXY-DITHIO-METHYL-ALPHA-D-MANNOSE;
methyl 1,6-dithio-alpha-D-mannoside;
methyl 1,6-dithio-D-mannoside;
methyl 1,6-dithio-mannoside

ZINC:

ZINC000230505756

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).