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Summary Geometry Related PDB entries

A1A1E

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
Formula:	C19 H20 N6 O
Formal charge:	0
Formula weight:	348.402 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	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
OpenEye OEToolkits	2.0.7	4-(aminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-3~{H}-isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cccc2CN)C1=O
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
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1cnnc1c2cccc(n2)N3Cc4c(CN)cccc4C3=O
SMILES	CACTVS	3.385	CC(C)n1cnnc1c2cccc(n2)N3Cc4c(CN)cccc4C3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)n1cnnc1c2cccc(n2)N3Cc4c(cccc4C3=O)CN
SMILES	OpenEye OEToolkits	2.0.7	CC(C)n1cnnc1c2cccc(n2)N3Cc4c(cccc4C3=O)CN

238582

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