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BioLiP

PDB CCD ID: SI3
Number of entries in BioLiP: 7
Chemical formula: C11 H19 N O9
InChI: InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1
InChIKey: KBGAYAKRZNYFFG-BOHATCBPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(=O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO
OpenEye OEToolkits 1.7.6CC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.370CC(=O)N[CH]([CH](O)CC(=O)C(O)=O)[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 1.7.6CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O)O)O
CACTVS 3.370CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO
Name:5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid;
N-acetylneuraminic acid, ketone form
ChEMBL: CHEMBL2105945
DrugBank: DB11797
ZINC: ZINC000004214715
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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