I62

~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide

Created:	2022-02-12
Last modified:	2022-08-22

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1 entries where I62 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	43
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	6

2D diagram of I62

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Chemical Component Summary
Name	~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide
Systematic Name (OpenEye OEToolkits)	[5-[[(~{E})-3-(diethylamino)prop-2-enyl]carbamoyl]-2-methyl-phenyl]-oxidanyl-oxidanylidene-azanium
Formula	C₁₅ H₂₂ N₃ O₃
Molecular Weight	292.353
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCN(CC)C=CCNC(=O)c1ccc(C)c(c1)[N+](O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)C=CCNC(=O)c1ccc(c(c1)[N+](=O)O)C
Canonical SMILES	CACTVS	3.385	CCN(CC)/C=C/CNC(=O)c1ccc(C)c(c1)[N+](O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)/C=C/CNC(=O)c1ccc(c(c1)[N+](=O)O)C
InChI	InChI	1.06	InChI=1S/C15H21N3O3/c1-4-17(5-2)10-6-9-16-15(19)13-8-7-12(3)14(11-13)18(20)21/h6-8,10-11H,4-5,9H2,1-3H3,(H-,16,19,20,21)/p+1/b10-6+
InChIKey	InChI	1.06	GTWFMEPPTBDZDY-UXBLZVDNSA-O

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.