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CR2 : Summary

Code

CR2

One-letter code

GYG

Molecule name

{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 {(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
OpenEye OEToolkits 1.5.0 2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-1-yl]ethanoic acid

Formula

C13 H13 N3 O4

Formal charge

0

Molecular weight

275.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(\N=C(N1CC(=O)O)CN)=C\c2ccc(O)cc2
SMILES CACTVS 3.341 NCC1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=C2C(=O)N(C(=N2)CN)CC(=O)O)O
Canonical SMILES CACTVS 3.341 NCC1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1\C=C/2\C(=O)N(C(=N2)CN)CC(=O)O)O

IUPAC InChI

InChI=1S/C13H13N3O4/c14-6-11-15-10(13(20)16(11)7-12(18)19)5-8-1-3-9(17)4-2-8/h1-5,17H,6-7,14H2,(H,18,19)/b10-5-

IUPAC InChI key

IZZXWFHPOZIXIE-YHYXMXQVSA-N
CR2

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

GLY TYR GLY

Defined at

2003-01-03

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned