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BioLiP

PDB CCD ID: XS2
Number of entries in BioLiP: 0
Chemical formula: C26 H44 O17 S4
InChI: InChI=1S/C26H44O17S4/c1-38-22-17(33)13(29)8(3-39-22)44-24-19(35)15(31)10(5-41-24)46-26-21(37)16(32)11(6-43-26)47-25-20(36)14(30)9(4-42-25)45-23-18(34)12(28)7(27)2-40-23/h7-37H,2-6H2,1H3/t7?,8-,9?,10-,11-,12?,13+,14?,15+,16+,17-,18?,19-,20?,21-,22+,23?,24+,25?,26+/m1/s1
InChIKey: MQRAMLPDLLEUIE-FUWKBOSUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CO[C@H]1OC[C@@H](S[C@@H]2OC[C@@H](S[C@@H]3OC[C@@H](SC4OCC(SC5OCC(O)C(O)C5O)C(O)C4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0CO[C@@H]1[C@@H]([C@H]([C@@H](CO1)S[C@H]2[C@@H]([C@H]([C@@H](CO2)S[C@H]3[C@@H]([C@H]([C@@H](CO3)S[C@@H]4[C@H]([C@H]([C@H](CO4)S[C@H]5[C@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O)O)O)O)O
ACDLabs 10.04S(C2COC(SC1C(O)C(O)C(OC)OC1)C(O)C2O)C5OCC(SC4OCC(SC3OCC(O)C(O)C3O)C(O)C4O)C(O)C5O
OpenEye OEToolkits 1.5.0COC1C(C(C(CO1)SC2C(C(C(CO2)SC3C(C(C(CO3)SC4C(C(C(CO4)SC5C(C(C(CO5)O)O)O)O)O)O)O)O)O)O)O
CACTVS 3.341CO[CH]1OC[CH](S[CH]2OC[CH](S[CH]3OC[CH](SC4OCC(SC5OCC(O)C(O)C5O)C(O)C4O)[CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O
Name:METHYL4,4II,4III,4IV-TETRATHIO-BETA-D-XYLOPENTOSIDE
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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