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Summary Geometry Related PDB entries

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Summary

Name:	[4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone
Formula:	C20 H21 N5 O
Formal charge:	0
Formula weight:	347.414 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone
OpenEye OEToolkits	2.0.7	[4-(1-azanylphthalazin-6-yl)piperazin-1-yl]-(2-methylphenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccccc1C)N1CCN(CC1)c1cc2cnnc(N)c2cc1
InChI	InChI	1.06	InChI=1S/C20H21N5O/c1-14-4-2-3-5-17(14)20(26)25-10-8-24(9-11-25)16-6-7-18-15(12-16)13-22-23-19(18)21/h2-7,12-13H,8-11H2,1H3,(H2,21,23)
InChIKey	InChI	1.06	COJCNHAXOZJCNU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(N)nncc4c3
SMILES	CACTVS	3.385	Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(N)nncc4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(c3)cnnc4N
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(c3)cnnc4N

222415

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