Chemical Components in the PDB

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GMO : Summary

Code

GMO

One-letter code

TYG

Molecule name

{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

Synonyms

PEPTIDE DERIVED CHROMOPHORE

Systematic names

ProgramVersionName
ACDLabs 12.01 {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
OpenEye OEToolkits 2.0.6 2-[(4~{Z})-2-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-4-[(4-nitrophenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

Formula

C15 H16 N4 O6

Formal charge

0

Molecular weight

348.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(C2=NC(=[C@H]c1ccc(cc1)[N+]([O-])=O)C(N2CC(O)=O)=O)C(O)C
SMILES CACTVS 3.385 C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)[N+]([O-])=O)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C(C1=NC(=Cc2ccc(cc2)[N+](=O)[O-])C(=O)N1CC(=O)O)N)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(cc2)[N+]([O-])=O)/C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)[N+](=O)[O-])/C(=O)N1CC(=O)O)N)O

IUPAC InChI

InChI=1S/C15H16N4O6/c1-8(20)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(5-3-9)19(24)25/h2-6,8,13,20H,7,16H2,1H3,(H,21,22)/b11-6-/t8-,13+/m1/s1

IUPAC InChI key

JQDXBTBETHQVKZ-NGDPAIJVSA-N
GMO

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

THR TYR GLY

Defined at

2017-10-13

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned