A1A6L

N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(2-ethylhydrazine-1-carbonyl)phenyl]methyl}benzamide

Created:	2024-09-13
Last modified:	2025-02-26

Find Related PDB Entry
1 entries where A1A6L is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	0
Bond Count	71
Aromatic Bond Count	18

2D diagram of A1A6L

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(2-ethylhydrazine-1-carbonyl)phenyl]methyl}benzamide
Systematic Name (OpenEye OEToolkits)	4-(dimethylamino)-~{N}-[[4-(ethylaminocarbamoyl)phenyl]methyl]-~{N}-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]benzamide
Formula	C₂₈ H₃₃ N₅ O₃
Molecular Weight	487.593
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)c1ccc(cc1)C(=O)N(Cc1ccc(cc1)C(=O)NNCC)CC(=O)NCc1ccccc1
SMILES	CACTVS	3.385	CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c3ccc(cc3)N(C)C)cc1
SMILES	OpenEye OEToolkits	2.0.7	CCNNC(=O)c1ccc(cc1)CN(CC(=O)NCc2ccccc2)C(=O)c3ccc(cc3)N(C)C
Canonical SMILES	CACTVS	3.385	CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c3ccc(cc3)N(C)C)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCNNC(=O)c1ccc(cc1)CN(CC(=O)NCc2ccccc2)C(=O)c3ccc(cc3)N(C)C
InChI	InChI	1.06	InChI=1S/C28H33N5O3/c1-4-30-31-27(35)23-12-10-22(11-13-23)19-33(20-26(34)29-18-21-8-6-5-7-9-21)28(36)24-14-16-25(17-15-24)32(2)3/h5-17,30H,4,18-20H2,1-3H3,(H,29,34)(H,31,35)
InChIKey	InChI	1.06	CEUILOOLSJTSTF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172675270

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.