A1IJ6

(2S)-N-aminocarbonyl-2-[(4-cyano-6-cyclopropyl-cyclohexa-1,2,3,5-tetraen-1-yl)amino]propanamide

Created:	2024-08-06
Last modified:	2026-02-18

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1 entries where A1IJ6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	1
Bond Count	35
Aromatic Bond Count	6

2D diagram of A1IJ6

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Chemical Component Summary
Name	(2S)-N-aminocarbonyl-2-[(4-cyano-6-cyclopropyl-cyclohexa-1,2,3,5-tetraen-1-yl)amino]propanamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-~{N}-aminocarbonyl-2-[(4-cyano-6-cyclopropyl-cyclohexa-1,2,3,5-tetraen-1-yl)amino]propanamide
Formula	C₁₄ H₁₄ N₄ O₂
Molecular Weight	270.287
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](Nc1ccc(cc1C2CC2)C#N)C(=O)NC(N)=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)NC(=O)N)NC1=C=C=C(C=C1C2CC2)C#N
Canonical SMILES	CACTVS	3.385	C[C@H](Nc1ccc(cc1C2CC2)C#N)C(=O)NC(N)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](C(=O)NC(=O)N)NC1=C=C=C(C=C1C2CC2)C#N
InChI	InChI	1.06	InChI=1S/C14H14N4O2/c1-8(13(19)18-14(16)20)17-12-5-2-9(7-15)6-11(12)10-3-4-10/h6,8,10,17H,3-4H2,1H3,(H3,16,18,19,20)/t8-/m0/s1
InChIKey	InChI	1.06	BZGASCWVHGFRKP-QMMMGPOBSA-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.