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BioLiP

PDB CCD ID: KTB
Number of entries in BioLiP: 0
Chemical formula: C23 H39 N O20
InChI: InChI=1S/C23H39NO20/c25-2-7(30)12(32)18-11(24-10(31)5-28)6(29)1-23(43-18,22(38)39)44-19-13(33)8(3-26)41-21(16(19)36)42-17-9(4-27)40-20(37)15(35)14(17)34/h6-9,11-21,25-30,32-37H,1-5H2,(H,24,31)(H,38,39)/t6-,7+,8+,9+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20+,21-,23-/m0/s1
InChIKey: FGYWXADXUBZTCC-RRDLSPBXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O
OpenEye OEToolkits 2.0.7C1C(C(C(OC1(C(=O)O)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)CO)O)C(C(CO)O)O)NC(=O)CO)O
CACTVS 3.385OC[CH](O)[CH](O)[CH]1O[C](C[CH](O)[CH]1NC(=O)CO)(O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH]2O)C(O)=O
CACTVS 3.385OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)C(O)=O
Name:NeuGc GM3
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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