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- ChemComp-K78: 2-bromo-4-tert-butyl-6-{[(3-phenylpropyl)amino]methyl}phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: K78
NameName: 2-bromo-4-tert-butyl-6-{[(3-phenylpropyl)amino]methyl}phenol

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Chemical information

Composition
Formula: C20H26BrNO / Number of atoms: 49 / Formula weight: 376.331 / Formal charge: 0
Others

5ai9

Type: non-polymer / PDB classification: HETAIN / Three letter code: K78 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AI9
History
Create componentFeb 12, 2015
Initial releaseMay 13, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01Brc1cc(cc(c1O)CNCCCc2ccccc2)C(C)(C)C
CACTVS 3.385CC(C)(C)c1cc(Br)c(O)c(CNCCCc2ccccc2)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(c(c(c1)Br)O)CNCCCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1cc(Br)c(O)c(CNCCCc2ccccc2)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(c(c(c1)Br)O)CNCCCc2ccccc2

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InChI

InChI 1.03InChI=1S/C20H26BrNO/c1-20(2,3)17-12-16(19(23)18(21)13-17)14-22-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12-13,22-23H,7,10-11,14H2,1-3H3

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InChIKey

InChI 1.03LIVFSGNFBWATFT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-bromo-4-tert-butyl-6-{[(3-phenylpropyl)amino]methyl}phenol
OpenEye OEToolkits 1.7.62-bromanyl-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol

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PDB entries

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PDB-5ai9:
ligand complex structure of soluble epoxide hydrolase

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