Chemical Components in the PDB

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NRP : Summary

Code

NRP

One-letter code

LYG

Molecule name

{4-[(4-hydroxyphenyl)methylidene]-2-[(1E)-3-methylbutanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

Synonyms

CHROMOPHORE (LEU-TYR-GLY)

Systematic names

ProgramVersionName
ACDLabs 12.01 {(4E)-4-(4-hydroxybenzylidene)-2-[(1E)-3-methylbutanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
OpenEye OEToolkits 1.7.0 2-[4-[(4-hydroxyphenyl)methylidene]-2-(3-methylbutanimidoyl)-5-oxo-imidazol-1-yl]ethanoic acid

Formula

C17 H19 N3 O4

Formal charge

0

Molecular weight

329.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(\N=C(C(=[N@H])CC(C)C)N1CC(=O)O)=C/c2ccc(O)cc2
SMILES CACTVS 3.370 CC(C)CC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(=N)C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O
Canonical SMILES CACTVS 3.370 CC(C)CC(=N)C1=NC(=C/c2ccc(O)cc2)/C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(\CC(C)C)/C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O

IUPAC InChI

InChI=1S/C17H19N3O4/c1-10(2)7-13(18)16-19-14(17(24)20(16)9-15(22)23)8-11-3-5-12(21)6-4-11/h3-6,8,10,18,21H,7,9H2,1-2H3,(H,22,23)/b14-8+,18-13+

IUPAC InChI key

BJIZAOIYQSFLFE-VHQTWSSFSA-N
NRP

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

LEU TYR GLY

Defined at

2010-04-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned