PDB Chemical Component MDP

Ideal Model

Chemical Description

Name N-CARBOXY-N-METHYL-MURAMIC ACID
Formula C11 H19 N O9
Formal charge 0
Molecular weight 309.270 g/mol
Component type D-SACCHARIDE

Chemical features

Atom count 40
Chiral atom count 6
Chiral atoms C1 C2 C3 C4 C5 C7
Observed leaving atoms O1 O9 HO9
Bond count 40
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 3-O-[(1R)-1-carboxyethyl]-2-[carboxy(methyl)amino]-2-deoxy-alpha-D-glucopyranose
Systematic name (OpenEye OEToolkits) (2R)-2-[(2R,3R,4R,5S,6R)-3-[carboxy(methyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N(C)C(O)=O)C(O)=O
SMILES (CACTVS) C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1N(C)C(O)=O)C(O)=O
Stereo SMILES (OpenEye) C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)N(C)C(=O)O
InChI descriptor InChI=1S/C11H19NO9/c1-4(9(15)16)20-8-6(12(2)11(18)19)10(17)21-5(3-13)7(8)14/h4-8,10,13-14,17H,3H2,1-2H3,(H,15,16)(H,18,19)/t4-,5-,6-,7-,8-,10?/m1/s1
InChIKey descriptor PVOFHMJNZUCTDT-UCWANWGQSA-N

Status Information

Last modified 2009-10-19
Created 1999-07-08
Release status REL
Model PDB code 1LOC
Processing site RCSB