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BioLiP

PDB CCD ID: QWJ
Number of entries in BioLiP: 3
Chemical formula: C15 H24 O9 S2
InChI: InChI=1S/C15H24O9S2/c1-2-3-25-5-7-9(18)11(20)13(22)15(24-7)26-14-12(21)10(19)8(17)6(4-16)23-14/h1,6-22H,3-5H2/t6-,7-,8+,9-,10+,11+,12-,13-,14+,15+/m1/s1
InChIKey: VMLLJSJIKUKSIE-PHOFNFIUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#CCSCC1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)O)O)O)O
CACTVS 3.385OC[CH]1O[CH](S[CH]2O[CH](CSCC#C)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C#CCSC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O
ACDLabs 12.01C1(C(O)C(C(OC1CO)SC2C(C(C(C(CSCC#C)O2)O)O)O)O)O
CACTVS 3.385OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCC#C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Name:6-S-(prop-2-yn-1-yl)-6-thio-beta-D-glucopyranosyl 1-thio-beta-D-galactopyranoside
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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