Chemical Components in the PDB

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0GG : Summary

Code

0GG

One-letter code

X

Molecule name

3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine
OpenEye OEToolkits 1.7.6 (2R)-2-azanyl-3-[2-(3-methoxy-4-oxidanyl-phenyl)ethanoylamino]propanoic acid

Formula

C12 H16 N2 O5

Formal charge

0

Molecular weight

268.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CNC(=O)Cc1cc(OC)c(O)cc1
SMILES CACTVS 3.370 COc1cc(CC(=O)NC[CH](N)C(O)=O)ccc1O
SMILES OpenEye OEToolkits 1.7.6 COc1cc(ccc1O)CC(=O)NCC(C(=O)O)N
Canonical SMILES CACTVS 3.370 COc1cc(CC(=O)NC[C@@H](N)C(O)=O)ccc1O
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc(ccc1O)CC(=O)NC[C@H](C(=O)O)N

IUPAC InChI

InChI=1S/C12H16N2O5/c1-19-10-4-7(2-3-9(10)15)5-11(16)14-6-8(13)12(17)18/h2-4,8,15H,5-6,13H2,1H3,(H,14,16)(H,17,18)/t8-/m1/s1

IUPAC InChI key

MDFLYKRAUFGSSB-MRVPVSSYSA-N
0GG

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Amino Acid

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-10

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned