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Summary Geometry Related PDB entries

8GS

Summary

Name:	2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
Formula:	C18 H17 N5 O
Formal charge:	0
Formula weight:	319.36 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	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	2.0.6	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	c4n(c(c3cccc(N2C(c1c(cccc1)C2)=O)n3)nn4)C(C)C
InChI	InChI	1.03	InChI=1S/C18H17N5O/c1-12(2)23-11-19-21-17(23)15-8-5-9-16(20-15)22-10-13-6-3-4-7-14(13)18(22)24/h3-9,11-12H,10H2,1-2H3
InChIKey	InChI	1.03	NDBJFFCSTXBTFV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O
SMILES	CACTVS	3.385	CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O

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