A1A1E

4-(aminomethyl)-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one

Created:	2024-08-07
Last modified:	2024-12-18

Find Related PDB Entry
1 entries where A1A1E 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	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	17

2D diagram of A1A1E

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-(aminomethyl)-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
Systematic Name (OpenEye OEToolkits)	4-(aminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-3~{H}-isoindol-1-one
Formula	C₁₉ H₂₀ N₆ O
Molecular Weight	348.402
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cccc2CN)C1=O
SMILES	CACTVS	3.385	CC(C)n1cnnc1c2cccc(n2)N3Cc4c(CN)cccc4C3=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)n1cnnc1c2cccc(n2)N3Cc4c(cccc4C3=O)CN
Canonical SMILES	CACTVS	3.385	CC(C)n1cnnc1c2cccc(n2)N3Cc4c(CN)cccc4C3=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)n1cnnc1c2cccc(n2)N3Cc4c(cccc4C3=O)CN
InChI	InChI	1.06	InChI=1S/C19H20N6O/c1-12(2)25-11-21-23-18(25)16-7-4-8-17(22-16)24-10-15-13(9-20)5-3-6-14(15)19(24)26/h3-8,11-12H,9-10,20H2,1-2H3
InChIKey	InChI	1.06	BSNVVHMZMJKTCO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172636006

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.