Chemical Components in the PDB

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JBY : Summary

Code

JBY

One-letter code

X

Molecule name

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

Synonyms

Gly-Ala-Try Chromophore

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid
OpenEye OEToolkits 2.0.6 (2~{S})-2-[(4~{Z})-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]propanoic acid

Formula

C14 H15 N3 O4

Formal charge

0

Molecular weight

289.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(=NC(\C(=O)N1C(C(=O)O)C)=C/c2ccc(O)cc2)CN
SMILES CACTVS 3.385 C[CH](N1C(=NC(=Cc2ccc(O)cc2)C1=O)CN)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)O)N1C(=NC(=Cc2ccc(cc2)O)C1=O)CN
Canonical SMILES CACTVS 3.385 C[C@H](N1C(=NC(=C\c2ccc(O)cc2)/C1=O)CN)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](C(=O)O)N1C(=N/C(=C\c2ccc(cc2)O)/C1=O)CN

IUPAC InChI

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

IUPAC InChI key

KZUMQCZIDYKIEK-OITNDJBGSA-N
JBY

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-29

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned