Chemical Components in the PDB

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CH7 : Summary

Code

CH7

One-letter code

KYG

Molecule name

[(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-2-(3,4,5,6-TETRAHYDROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID

Synonyms

CHROMOPHORE (LYS-TYR-GLY)

Systematic names

ProgramVersionName
ACDLabs 10.04 [(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-(3,4,5,6-tetrahydropyridin-2-yl)-4,5-dihydro-1H-imidazol-1-yl]acetic acid
OpenEye OEToolkits 1.5.0 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-(3,4,5,6-tetrahydropyridin-2-yl)imidazol-1-yl]ethanoic acid

Formula

C17 H17 N3 O4

Formal charge

0

Molecular weight

327.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C(\N=C(C1=NCCCC1)N2CC(=O)O)=C\c3ccc(O)cc3
SMILES CACTVS 3.341 OC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)N=C1C3=NCCCC3
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=C2C(=O)N(C(=N2)C3=NCCCC3)CC(=O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)CN1C(=O)C(=C/c2ccc(O)cc2)/N=C1C3=NCCCC3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1\C=C/2\C(=O)N(C(=N2)C3=NCCCC3)CC(=O)O)O

IUPAC InChI

InChI=1S/C17H17N3O4/c21-12-6-4-11(5-7-12)9-14-17(24)20(10-15(22)23)16(19-14)13-3-1-2-8-18-13/h4-7,9,21H,1-3,8,10H2,(H,22,23)/b14-9-

IUPAC InChI key

KWTZIKNBXSFKTQ-ZROIWOOFSA-N
CH7

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

LYS TYR GLY

Defined at

2004-08-31

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned