DE7

(2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol

Created:	2017-10-24
Last modified:	2021-03-30

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1 entries where DE7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	1
Bond Count	36
Aromatic Bond Count	6

2D diagram of DE7

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Chemical Component Summary
Name	(2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol
Systematic Name (OpenEye OEToolkits)	[2-nitro-4-[[(3~{S})-piperidin-3-yl]amino]phenyl]methanol
Formula	C₁₂ H₁₇ N₃ O₃
Molecular Weight	251.282
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cc(NC2CCCNC2)ccc1CO
SMILES	CACTVS	3.385	OCc1ccc(N[CH]2CCCNC2)cc1[N+]([O-])=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1NC2CCCNC2)[N+](=O)[O-])CO
Canonical SMILES	CACTVS	3.385	OCc1ccc(N[C@H]2CCCNC2)cc1[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N[C@H]2CCCNC2)[N+](=O)[O-])CO
InChI	InChI	1.03	InChI=1S/C12H17N3O3/c16-8-9-3-4-10(6-12(9)15(17)18)14-11-2-1-5-13-7-11/h3-4,6,11,13-14,16H,1-2,5,7-8H2/t11-/m0/s1
InChIKey	InChI	1.03	UMHUFFXXYSYMND-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	134817508

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