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Summary Geometry Related PDB entries

A1A1A

Summary

Name:	4-[(1R)-1-aminopropyl]-6-methoxy-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
Formula:	C22 H26 N6 O2
Formal charge:	0
Formula weight:	406.481 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(1R)-1-aminopropyl]-6-methoxy-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-[(1~{R})-1-azanylpropyl]-6-methoxy-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(cc(cc2C(N)CC)OC)C1=O
InChI	InChI	1.06	InChI=1S/C22H26N6O2/c1-5-18(23)15-9-14(30-4)10-16-17(15)11-27(22(16)29)20-8-6-7-19(25-20)21-26-24-12-28(21)13(2)3/h6-10,12-13,18H,5,11,23H2,1-4H3/t18-/m1/s1
InChIKey	InChI	1.06	RZQJOYYOKXRGDK-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@H](N)c1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4C(C)C
SMILES	CACTVS	3.385	CC[CH](N)c1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](c1cc(cc2c1CN(C2=O)c3cccc(n3)c4nncn4C(C)C)OC)N
SMILES	OpenEye OEToolkits	2.0.7	CCC(c1cc(cc2c1CN(C2=O)c3cccc(n3)c4nncn4C(C)C)OC)N

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PDB entries from 2026-02-11

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