Chemical Components in the PDB

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1S4 : Summary

Code

1S4

One-letter code

X

Molecule name

alpha-muramic acid

Synonyms

muramic acid
2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose
OpenEye OEToolkits 1.7.6 (2R)-2-[(2R,3S,4R,5R,6S)-5-azanyl-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoic acid

Formula

C9 H17 N O7

Formal charge

0

Molecular weight

251.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C
SMILES CACTVS 3.370 C[CH](O[CH]1[CH](N)[CH](O)O[CH](CO)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N
Canonical SMILES CACTVS 3.370 C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)N

IUPAC InChI

InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1

IUPAC InChI key

MSFSPUZXLOGKHJ-GLPGPYIRSA-N
1S4

wwPDB Information

Atom count

34 (17 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-15

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned