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BioLiP

PDB CCD ID: WZ2
Number of entries in BioLiP: 0
Chemical formula: C19 H34 O15 S
InChI: InChI=1S/C19H34O15S/c1-30-17-15(29)16(35-19-14(28)12(26)9(23)6(3-21)34-19)10(24)7(33-17)4-31-18-13(27)11(25)8(22)5(2-20)32-18/h5-29H,2-4H2,1H3/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-/m1/s1
InChIKey: MECMOIIFPKBROO-OINXDFOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)SC3C(C(C(C(O3)CO)O)O)O)O
CACTVS 3.341CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]1O
OpenEye OEToolkits 1.5.0CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)S[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
CACTVS 3.341CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](S[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]1O
ACDLabs 10.04S(C2C(O)C(OC)OC(COC1OC(CO)C(O)C(O)C1O)C2O)C3OC(C(O)C(O)C3O)CO
Name:methyl alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-3-thio-alpha-D-mannopyranoside;
Methyl(alpha-D-mannopyranosyl)-(1->3)-S-[(alpha-D-mannopyranosyl)-(1->6)]-alpha-D-mannopyranoside
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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