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- ChemComp-4A0: 2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4A0
NameName: 2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol

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Chemical information

Composition
Formula: C19H27NO / Number of atoms: 48 / Formula weight: 285.424 / Formal charge: 0
Others

4y2x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4A0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y2X
History
Create componentFeb 19, 2015
Initial releaseMay 6, 2015
External linksUniChem / ChemSpider / Nikkaji / 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 12.01Oc1ccccc1CNCCC24CC3CC(CC(C2)C3)C4
CACTVS 3.385Oc1ccccc1CNCCC23CC4CC(CC(C4)C2)C3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)CNCCC23CC4CC(C2)CC(C4)C3)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1CNCCC23CC4CC(CC(C4)C2)C3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)CNCCC23CC4CC(C2)CC(C4)C3)O

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InChI

InChI 1.03InChI=1S/C19H27NO/c21-18-4-2-1-3-17(18)13-20-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16,20-21H,5-13H2/t14-,15+,16-,19+

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InChIKey

InChI 1.03ZQPUAJLAXSAIEG-IAKCYEPBSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol
OpenEye OEToolkits 1.9.22-[[2-(1-adamantyl)ethylamino]methyl]phenol

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PDB entries

Showing all 1 items

PDB-4y2x:
Structure of soluble epoxide hydrolase in complex with 2-({[2-(adamantan-1-yl)ethyl]amino}methyl)phenol

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