Chemical Components in the PDB

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MNA : Summary

Code

MNA

One-letter code

X

Molecule name

2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid

Synonyms

2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURAMINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
OpenEye OEToolkits 1.5.0 (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Formula

C12 H21 N O9

Formal charge

0

Molecular weight

323.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1(OC)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
SMILES CACTVS 3.341 CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC)O
Canonical SMILES CACTVS 3.341 CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC)O

IUPAC InChI

InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)/t6-,7+,8+,9+,10+,12+/m0/s1

IUPAC InChI key

NJRVVFURCKKXOD-MIDKXNQYSA-N
MNA

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

SIA

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned