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Summary Geometry Related PDB entries

R6R

Summary

Name:	N-{2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-2H-indazol-5-yl}-3-nitrobenzamide
Formula:	C27 H24 N6 O5
Formal charge:	0
Formula weight:	512.517 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-{2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-2H-indazol-5-yl}-3-nitrobenzamide
OpenEye OEToolkits	3.1.0.0	3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1cccc(c1)C(=O)Nc1cc2cn(nc2cc1)CC(=O)N1CCN(CC1)C(=O)c1ccccc1
InChI	InChI	1.06	InChI=1S/C27H24N6O5/c34-25(30-11-13-31(14-12-30)27(36)19-5-2-1-3-6-19)18-32-17-21-15-22(9-10-24(21)29-32)28-26(35)20-7-4-8-23(16-20)33(37)38/h1-10,15-17H,11-14,18H2,(H,28,35)
InChIKey	InChI	1.06	TUROMDAKFFLACO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1cccc(c1)C(=O)Nc2ccc3nn(CC(=O)N4CCN(CC4)C(=O)c5ccccc5)cc3c2
SMILES	CACTVS	3.385	[O-][N+](=O)c1cccc(c1)C(=O)Nc2ccc3nn(CC(=O)N4CCN(CC4)C(=O)c5ccccc5)cc3c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)Cn3cc4cc(ccc4n3)NC(=O)c5cccc(c5)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)Cn3cc4cc(ccc4n3)NC(=O)c5cccc(c5)[N+](=O)[O-]

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