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- ChemComp-E01: (1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~... -

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Basic information

EntryDatabase: PDB chemical components / ID: E01
NameName: (1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine

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Chemical information

Composition
Formula: C15H25N / Number of atoms: 41 / Formula weight: 219.366 / Formal charge: 0
Others

6bmz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E01 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BMZ
History
Create componentNov 20, 2017
Initial releaseSep 19, 2018
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C1(CCC2(CC1)C3CC4CC2CC(C3)C4)N
CACTVS 3.385NC1CCC2(CC1)C3CC4CC(C3)CC2C4
OpenEye OEToolkits 2.0.6C1CC2(CCC1N)C3CC4CC(C3)CC2C4

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SMILES CANONICAL

CACTVS 3.385NC1CCC2(CC1)C3CC4CC(C3)CC2C4
OpenEye OEToolkits 2.0.6C1CC2(CCC1N)C3CC4CC(C3)CC2C4

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InChI

InChI 1.03InChI=1S/C15H25N/c16-14-1-3-15(4-2-14)12-6-10-5-11(8-12)9-13(15)7-10/h10-14H,1-9,16H2/t10-,11+,12-,13+,14-,15-

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InChIKey

InChI 1.03VNTMIVFMVGTSHV-RLUXGHLOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine
OpenEye OEToolkits 2.0.6spiro[adamantane-2,4'-cyclohexane]-1'-amine

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PDB entries

Showing all 3 items

PDB-6bmz:
Influenza A M2 transmembrane domain bound to a spiroadamantane inhibitor

PDB-6nv1:
Structure of drug-resistant V27A mutant of the influenza M2 proton channel bound to spiroadamantyl amine inhibitor

PDB-6oug:
Structure of drug-resistant V27A mutant of the influenza M2 proton channel bound to spiroadamantyl amine inhibitor, TM + cytosolic helix construct

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