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Summary Geometry Related PDB entries

MP0

Summary

Name:	(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide
Formula:	C17 H34 N2 O2
Formal charge:	0
Formula weight:	298.464 Da
Component type:	peptide-like

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide
OpenEye OEToolkits	1.7.0	(2R,4S,5S)-5-azanyl-6-cyclohexyl-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC)C(CC(C)C)CC(O)C(N)CC1CCCCC1
SMILES_CANONICAL	CACTVS	3.370	CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](N)CC1CCCCC1
SMILES	CACTVS	3.370	CNC(=O)[CH](CC(C)C)C[CH](O)[CH](N)CC1CCCCC1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)NC
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CC(CC(C(CC1CCCCC1)N)O)C(=O)NC
InChI	InChI	1.03	InChI=1S/C17H34N2O2/c1-12(2)9-14(17(21)19-3)11-16(20)15(18)10-13-7-5-4-6-8-13/h12-16,20H,4-11,18H2,1-3H3,(H,19,21)/t14-,15+,16+/m1/s1
InChIKey	InChI	1.03	HLSCEMJKGWRYMU-PMPSAXMXSA-N

227344

数据于2024-11-13公开中

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