Chemical Components in the PDB

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PIA : Summary

Code

PIA

One-letter code

AYG

Molecule name

[(4Z)-2-[(1S)-1-aminoethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(4Z)-2-[(1S)-1-aminoethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
OpenEye OEToolkits 1.7.6 2-[(4Z)-2-[(1S)-1-azanylethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

Formula

C14 H15 N3 O4

Formal charge

0

Molecular weight

289.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(\N=C(N1CC(=O)O)C(N)C)=C\c2ccc(O)cc2
SMILES CACTVS 3.370 C[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N
Canonical SMILES CACTVS 3.370 C[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N

IUPAC InChI

InChI=1S/C14H15N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,19,20)/b11-6-/t8-/m0/s1

IUPAC InChI key

UMPNJELZAAOGQG-OITNDJBGSA-N
PIA

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ALA TYR GLY

Defined at

2001-06-22

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned