KHG

(1S,3R,5R,7S)-N-(trans-4-aminocyclohexyl)-3-methyl-5-phenyltricyclo[3.3.1.1~3,7~]decane-1-carboxamide

Created:	2018-12-06
Last modified:	2019-12-11

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1 entries where KHG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	4
Bond Count	65
Aromatic Bond Count	6

2D diagram of KHG

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Chemical Component Summary
Name	(1S,3R,5R,7S)-N-(trans-4-aminocyclohexyl)-3-methyl-5-phenyltricyclo[3.3.1.1~3,7~]decane-1-carboxamide
Systematic Name (OpenEye OEToolkits)	(1~{S},3~{R},5~{R},7~{S})-~{N}-(4-azanylcyclohexyl)-3-methyl-5-phenyl-adamantane-1-carboxamide
Formula	C₂₄ H₃₄ N₂ O
Molecular Weight	366.54
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc(cc1)C43CC2(CC(C)(CC(C2)C3)C4)C(NC5CCC(N)CC5)=O
SMILES	CACTVS	3.385	C[C]12C[CH]3C[C](C1)(C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH](N)CC5
SMILES	OpenEye OEToolkits	2.0.6	CC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5
Canonical SMILES	CACTVS	3.385	C[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5
InChI	InChI	1.03	InChI=1S/C24H34N2O/c1-22-11-17-12-23(14-22,18-5-3-2-4-6-18)16-24(13-17,15-22)21(27)26-20-9-7-19(25)8-10-20/h2-6,17,19-20H,7-16,25H2,1H3,(H,26,27)/t17-,19-,20-,22+,23+,24-/m0/s1
InChIKey	InChI	1.03	TZNRCHUCVIMHIH-UCWUHLBISA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.