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BioLiP Library

PDB CCD ID: GTM
Number of entries in BioLiP: 4
Chemical formula: C7 H14 O5 S
InChI: InChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7-/m1/s1
InChIKey: PFROTWRHYMLGHR-NYMZXIIRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC1C(C(C(C(O1)CO)S)O)O
OpenEye OEToolkits 1.5.0CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)S)O)O
CACTVS 3.341CO[CH]1O[CH](CO)[CH](S)[CH](O)[CH]1O
CACTVS 3.341CO[C@@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O
ACDLabs 10.04OC1C(O)C(S)C(OC1OC)CO
Name:methyl 4-thio-beta-D-glucopyranoside;
O1-METHYL-4-DEOXY-4-THIO-BETA-D-GLUCOSE;
methyl 4-thio-beta-D-glucoside;
methyl 4-thio-D-glucoside;
methyl 4-thio-glucoside
DrugBank: DB01648
ZINC: ZINC000005888013
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)(download the PDF file).
  • 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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