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Summary Geometry Related PDB entries

DE7

Summary

Name:	(2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol
Formula:	C12 H17 N3 O3
Formal charge:	0
Formula weight:	251.282 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol
OpenEye OEToolkits	2.0.7	[2-nitro-4-[[(3~{S})-piperidin-3-yl]amino]phenyl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cc(NC2CCCNC2)ccc1CO
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
SMILES_CANONICAL	CACTVS	3.385	OCc1ccc(N[C@H]2CCCNC2)cc1[N+]([O-])=O
SMILES	CACTVS	3.385	OCc1ccc(N[CH]2CCCNC2)cc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N[C@H]2CCCNC2)[N+](=O)[O-])CO
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1NC2CCCNC2)[N+](=O)[O-])CO

222415

PDB entries from 2024-07-10

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