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Summary Geometry Related PDB entries

A1C0E

Summary

Name:	2-{[7-(4-cyclohexylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}ethan-1-ol
Formula:	C18 H26 N6 O4
Formal charge:	0
Formula weight:	390.437 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-{[7-(4-cyclohexylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}ethan-1-ol
OpenEye OEToolkits	3.1.0.0	2-[[7-(4-cyclohexylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1c(cc(c2nonc12)N1CCN(CC1)C1CCCCC1)NCCO
InChI	InChI	1.06	InChI=1S/C18H26N6O4/c25-11-6-19-14-12-15(16-17(21-28-20-16)18(14)24(26)27)23-9-7-22(8-10-23)13-4-2-1-3-5-13/h12-13,19,25H,1-11H2
InChIKey	InChI	1.06	GKBWCYYRSPBQQM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCNc1cc(N2CCN(CC2)C3CCCCC3)c4nonc4c1[N+]([O-])=O
SMILES	CACTVS	3.385	OCCNc1cc(N2CCN(CC2)C3CCCCC3)c4nonc4c1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(c(c2c(c1N3CCN(CC3)C4CCCCC4)non2)[N+](=O)[O-])NCCO
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c(c2c(c1N3CCN(CC3)C4CCCCC4)non2)[N+](=O)[O-])NCCO

255239

PDB entries from 2026-06-17

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