Chemical Components in the PDB

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KDM : Summary

Code

KDM

One-letter code

X

Molecule name

deamino-alpha-neuraminic acid

Synonyms

alpha-deaminoneuraminic acid
3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
sialic acid
(2R,4S,5R,6R)-2,4,5-TRIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC-ACID

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2R,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Formula

C9 H16 O9

Formal charge

0

Molecular weight

268.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)O)O
Canonical SMILES CACTVS 3.352 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 1.6.1 C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)O)O

IUPAC 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

IUPAC InChI key

CLRLHXKNIYJWAW-LSRLBZCKSA-N
KDM

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-26

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned