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QQA

Summary

Name:	1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one
Formula:	C23 H24 Cl2 N8 O3
Formal charge:	0
Formula weight:	531.394 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2P)-6-({2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}amino)-2-(2,4-dichlorophenyl)pyridin-3-yl]-4-methylpiperazin-2-one
OpenEye OEToolkits	2.0.7	1-[6-[2-[(6-azanyl-5-nitro-pyridin-2-yl)amino]ethylamino]-2-(2,4-dichlorophenyl)pyridin-3-yl]-4-methyl-piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CC(=O)N(CC1)c1ccc(NCCNc2ccc([N+]([O-])=O)c(N)n2)nc1c1ccc(Cl)cc1Cl
InChI	InChI	1.06	InChI=1S/C23H24Cl2N8O3/c1-31-10-11-32(21(34)13-31)17-4-6-19(29-22(17)15-3-2-14(24)12-16(15)25)27-8-9-28-20-7-5-18(33(35)36)23(26)30-20/h2-7,12H,8-11,13H2,1H3,(H,27,29)(H3,26,28,30)
InChIKey	InChI	1.06	KLSRELDSEJWOAS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(C(=O)C1)c2ccc(NCCNc3ccc(c(N)n3)[N+]([O-])=O)nc2c4ccc(Cl)cc4Cl
SMILES	CACTVS	3.385	CN1CCN(C(=O)C1)c2ccc(NCCNc3ccc(c(N)n3)[N+]([O-])=O)nc2c4ccc(Cl)cc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(C(=O)C1)c2ccc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(c(n4)N)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(C(=O)C1)c2ccc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(c(n4)N)[N+](=O)[O-]

218500

PDB entries from 2024-04-17

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