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Summary Geometry Related PDB entries

A1ADA

Summary

Name:	5-{[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one
Formula:	C14 H14 Cl N5 O
Formal charge:	0
Formula weight:	303.747 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits	2.0.7	5-[[5-chloranyl-2-(dimethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)c1ncc(Cl)c(n1)Nc1cc2CC(=O)Nc2cc1
InChI	InChI	1.06	InChI=1S/C14H14ClN5O/c1-20(2)14-16-7-10(15)13(19-14)17-9-3-4-11-8(5-9)6-12(21)18-11/h3-5,7H,6H2,1-2H3,(H,18,21)(H,16,17,19)
InChIKey	InChI	1.06	MDNVCBTZAJHKQF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ncc(Cl)c(Nc2ccc3NC(=O)Cc3c2)n1
SMILES	CACTVS	3.385	CN(C)c1ncc(Cl)c(Nc2ccc3NC(=O)Cc3c2)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ncc(c(n1)Nc2ccc3c(c2)CC(=O)N3)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ncc(c(n1)Nc2ccc3c(c2)CC(=O)N3)Cl

246704

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