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Summary Geometry Related PDB entries

FZJ

Summary

Name:	3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione
Formula:	C13 H13 N5 O2
Formal charge:	0
Formula weight:	271.275 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione
OpenEye OEToolkits	2.0.6	3,3-dimethyl-6-(pyrimidin-4-ylamino)-2~{H}-imidazo[1,5-a]pyridine-1,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1nccc(n1)NC2=CC=C3C(=O)NC(N3C2=O)(C)C
InChI	InChI	1.03	InChI=1S/C13H13N5O2/c1-13(2)17-11(19)9-4-3-8(12(20)18(9)13)16-10-5-6-14-7-15-10/h3-7H,1-2H3,(H,17,19)(H,14,15,16)
InChIKey	InChI	1.03	YUDKTFUCCPOVGR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12
SMILES	CACTVS	3.385	CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)C
SMILES	OpenEye OEToolkits	2.0.6	CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)C

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PDB entries from 2024-07-17

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