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Summary Geometry Related PDB entries

8GY

Summary

Name:	2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-isoindol-1-one
Formula:	C21 H23 N5 O3
Formal charge:	0
Formula weight:	393.439 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits	2.0.6	2-[6-[4-[(2~{R})-1-oxidanylpropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-yl]-6-propan-2-yloxy-3~{H}-isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(OC(C)C)ccc4c(c1)C(N(c3cccc(c2n(cnn2)C(CO)C)n3)C4)=O
InChI	InChI	1.03	InChI=1S/C21H23N5O3/c1-13(2)29-16-8-7-15-10-25(21(28)17(15)9-16)19-6-4-5-18(23-19)20-24-22-12-26(20)14(3)11-27/h4-9,12-14,27H,10-11H2,1-3H3/t14-/m1/s1
InChIKey	InChI	1.03	ATENFOTVOKHAOY-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1ccc2CN(C(=O)c2c1)c3cccc(n3)c4nncn4[C@H](C)CO
SMILES	CACTVS	3.385	CC(C)Oc1ccc2CN(C(=O)c2c1)c3cccc(n3)c4nncn4[CH](C)CO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@H](CO)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OC(C)C
SMILES	OpenEye OEToolkits	2.0.6	CC(C)Oc1ccc2c(c1)C(=O)N(C2)c3cccc(n3)c4nncn4C(C)CO

218853

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