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BioLiP

PDB CCD ID: JRV
Number of entries in BioLiP: 0
Chemical formula: C13 H24 O10 S
InChI: InChI=1S/C13H24O10S/c1-21-12-10(19)8(17)7(16)5(22-12)3-24-13-11(20)9(18)6(15)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10-,11-,12-,13+/m1/s1
InChIKey: WUUCBSYQRSZRQS-VHGSIDFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH]1O[CH](CS[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
CACTVS 3.385CO[C@@H]1O[C@H](CS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.6COC1C(C(C(C(O1)CSC2C(C(C(C(O2)CO)O)O)O)O)O)O
ACDLabs 12.01C1(OC(C(O)C(C1O)O)SCC2OC(C(C(C2O)O)O)OC)CO
Name:methyl 6-S-beta-D-glucopyranosyl-6-thio-beta-D-glucopyranoside;
METHYL 6-THIO-BETA-GENTIOBIOSIDE
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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