A1IJF

2-[(4Z)-2-(aminomethyl)-4-[(3-azanyl-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

Created:	2024-07-30
Last modified:	2025-05-21

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1 entries where A1IJF is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	6

2D diagram of A1IJF

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Chemical Component Summary
Name	2-[(4Z)-2-(aminomethyl)-4-[(3-azanyl-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[(4~{Z})-2-(aminomethyl)-4-[(3-azanyl-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula	C₁₃ H₁₄ N₄ O₄
Molecular Weight	290.275
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NCC1=NC(=Cc2ccc(O)c(N)c2)C(=O)N1CC(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C=C2C(=O)N(C(=N2)CN)CC(=O)O)N)O
Canonical SMILES	CACTVS	3.385	NCC1=NC(=C\c2ccc(O)c(N)c2)/C(=O)N1CC(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1/C=C\2/C(=O)N(C(=N2)CN)CC(=O)O)N)O
InChI	InChI	1.06	InChI=1S/C13H14N4O4/c14-5-11-16-9(13(21)17(11)6-12(19)20)4-7-1-2-10(18)8(15)3-7/h1-4,18H,5-6,14-15H2,(H,19,20)/b9-4-
InChIKey	InChI	1.06	PJDPWFYOLRZAMD-WTKPLQERSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.