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Summary Geometry Related PDB entries

GMO

Summary

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
Formula:	C15 H16 N4 O6
Formal charge:	0
Formula weight:	348.311 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(C2=NC(=[C@H]c1ccc(cc1)[N+]([O-])=O)C(N2CC(O)=O)=O)C(O)C
InChI	InChI	1.03	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
InChIKey	InChI	1.03	JQDXBTBETHQVKZ-NGDPAIJVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(cc2)[N+]([O-])=O)/C(=O)N1CC(O)=O
SMILES	CACTVS	3.385	C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)[N+]([O-])=O)C(=O)N1CC(O)=O
SMILES_CANONICAL	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
SMILES	OpenEye OEToolkits	2.0.6	CC(C(C1=NC(=Cc2ccc(cc2)[N+](=O)[O-])C(=O)N1CC(=O)O)N)O

222415

PDB entries from 2024-07-10

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