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BioLiP

PDB CCD ID: MSX
Number of entries in BioLiP: 2
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:
SoftwareSMILES
ACDLabs 12.01OC1C(O)C(O)C(OC1SC)CS
OpenEye OEToolkits 1.7.6CS[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CS)O)O)O
CACTVS 3.385CS[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6CSC1C(C(C(C(O1)CS)O)O)O
CACTVS 3.385CS[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, Peter L 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).

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