KDN

deamino-beta-neuraminic acid

Created:	2008-09-18
Last modified:	2020-07-17

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4 entries where KDN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	6
Bond Count	34
Aromatic Bond Count	0

2D diagram of KDN

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Chemical Component Summary
Name	deamino-beta-neuraminic acid
Synonyms	beta-deaminoneuraminic acid; 3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid; sialic acid
Systematic Name (OpenEye OEToolkits)	(2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Formula	C₉ H₁₆ O₉
Molecular Weight	268.218
Type	D-SACCHARIDE, BETA LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C1(O)OC(C(O)C(O)CO)C(O)C(O)C1
SMILES	CACTVS	3.341	OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)O)O
Canonical SMILES	CACTVS	3.341	OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)O)O
InChI	InChI	1.03	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	InChI	1.03	CLRLHXKNIYJWAW-YOQZMRDMSA-N

Related Resource References

Resource Name	Reference
PubChem	10869261
ChEBI	CHEBI:131593

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.