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BioLiP

PDB CCD ID: DP5
Number of entries in BioLiP: 0
Chemical formula: C18 H32 O12 S4
InChI: InChI=1S/C18H32O12S4/c19-1-4-13(31)7(22)11(26)17(29-4)34-15-6(3-21)30-18(12(27)9(15)24)33-14-5(2-20)28-16(32)10(25)8(14)23/h4-27,31-32H,1-3H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1
InChIKey: WBVXJPVNEKGLBK-FBMSAYSMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)SC3C(OC(C(C3O)O)S)CO)CO)O)O)S)O
CACTVS 3.341OC[C@H]1O[C@@H](S[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)S[C@H]3[C@H](O)[C@@H](O)[C@H](S)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1S
ACDLabs 10.04S(C1C(OC(S)C(O)C1O)CO)C3OC(C(SC2OC(CO)C(S)C(O)C2O)C(O)C3O)CO
CACTVS 3.341OC[CH]1O[CH](S[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)S[CH]3[CH](O)[CH](O)[CH](S)O[CH]3CO)[CH](O)[CH](O)[CH]1S
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)S[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)S)CO)CO)O)O)S)O
Name:1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMERCAPTO-BETA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMERCAPTO-BETA-D-GLUCOP YRANOSE
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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