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Summary Geometry Related PDB entries

18Z

Summary

Name:	2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitro-4-{[2-(piperazin-1-yl)ethyl]amino}benzamide
Formula:	C18 H25 N9 O3
Formal charge:	0
Formula weight:	415.45 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitro-4-{[2-(piperazin-1-yl)ethyl]amino}benzamide
OpenEye OEToolkits	1.7.2	2-[(2-azanylpyrimidin-5-yl)methylamino]-5-nitro-4-(2-piperazin-1-ylethylamino)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c3cc(C(=O)N)c(NCc1cnc(nc1)N)cc3NCCN2CCNCC2
SMILES_CANONICAL	CACTVS	3.370	NC(=O)c1cc(c(NCCN2CCNCC2)cc1NCc3cnc(N)nc3)[N+]([O-])=O
SMILES	CACTVS	3.370	NC(=O)c1cc(c(NCCN2CCNCC2)cc1NCc3cnc(N)nc3)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1c(c(cc(c1[N+](=O)[O-])NCCN2CCNCC2)NCc3cnc(nc3)N)C(=O)N
SMILES	OpenEye OEToolkits	1.7.2	c1c(c(cc(c1[N+](=O)[O-])NCCN2CCNCC2)NCc3cnc(nc3)N)C(=O)N
InChI	InChI	1.03	InChI=1S/C18H25N9O3/c19-17(28)13-7-16(27(29)30)15(22-3-6-26-4-1-21-2-5-26)8-14(13)23-9-12-10-24-18(20)25-11-12/h7-8,10-11,21-23H,1-6,9H2,(H2,19,28)(H2,20,24,25)
InChIKey	InChI	1.03	IDZSPROLKKFEMF-UHFFFAOYSA-N

218853

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