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BioLiP

PDB CCD ID: KDN
Number of entries in BioLiP: 8
Chemical formula: C9 H16 O9
InChI: InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1
InChIKey: CLRLHXKNIYJWAW-YOQZMRDMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1O)C(O)=O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(O)C(O)C1
Name:deamino-beta-neuraminic acid;
beta-deaminoneuraminic acid;
3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid;
sialic acid
ZINC: ZINC000013436054
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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