Chemical Components in the PDB

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MCG : Summary

Code

MCG

One-letter code

X

Molecule name

(S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE

Synonyms

4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(1S)-1-amino-1-carboxyethyl]benzoic acid
OpenEye OEToolkits 1.5.0 4-[(2S)-2-amino-1-hydroxy-1-oxo-propan-2-yl]benzoic acid

Formula

C10 H11 N O4

Formal charge

0

Molecular weight

209.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)(c1ccc(C(=O)O)cc1)C
SMILES CACTVS 3.341 C[C](N)(C(O)=O)c1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(c1ccc(cc1)C(=O)O)(C(=O)O)N
Canonical SMILES CACTVS 3.341 C[C@@](N)(C(O)=O)c1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@](c1ccc(cc1)C(=O)O)(C(=O)O)N

IUPAC InChI

InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

IUPAC InChI key

DNCAZYRLRMTVSF-JTQLQIEISA-N
MCG

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

2002-01-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned