Chemical Components in the PDB

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MUB : Summary

Code

MUB

One-letter code

X

Molecule name

N-ACETYLMURAMIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose
OpenEye OEToolkits 1.5.0 (2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

Formula

C11 H19 N O8

Formal charge

0

Molecular weight

293.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C
SMILES CACTVS 3.341 C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Canonical SMILES CACTVS 3.341 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C

IUPAC InChI

InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1

IUPAC InChI key

MNLRQHMNZILYPY-MDMHTWEWSA-N

Is part of

UML
MUB

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned