Chemical Components in the PDB

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KHG : Summary

Code

KHG

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,3R,5R,7S)-N-(trans-4-aminocyclohexyl)-3-methyl-5-phenyltricyclo[3.3.1.1~3,7~]decane-1-carboxamide
OpenEye OEToolkits 2.0.6 (1~{S},3~{R},5~{R},7~{S})-~{N}-(4-azanylcyclohexyl)-3-methyl-5-phenyl-adamantane-1-carboxamide

Formula

C24 H34 N2 O

Formal charge

0

Molecular weight

366.54 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

TZNRCHUCVIMHIH-UCWUHLBISA-N
KHG

wwPDB Information

Atom count

61 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-06

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned