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- ChemComp-673: N-(1-methylethyl)-3-[(3-prop-2-en-1-ylbiphenyl-4-yl)oxy]propan-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 673
NameName: N-(1-methylethyl)-3-[(3-prop-2-en-1-ylbiphenyl-4-yl)oxy]propan-1-amine

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Chemical information

Composition
Formula: C21H27NO / Number of atoms: 50 / Formula weight: 309.445 / Formal charge: 0
Others

3acx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 673 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ACX
History
Create componentJan 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.352CC(C)NCCCOc1ccc(cc1CC=C)c2ccccc2
OpenEye OEToolkits 1.7.0CC(C)NCCCOc1ccc(cc1CC=C)c2ccccc2

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SMILES CANONICAL

CACTVS 3.352CC(C)NCCCOc1ccc(cc1CC=C)c2ccccc2
OpenEye OEToolkits 1.7.0CC(C)NCCCOc1ccc(cc1CC=C)c2ccccc2

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InChI

InChI 1.03InChI=1S/C21H27NO/c1-4-9-20-16-19(18-10-6-5-7-11-18)12-13-21(20)23-15-8-14-22-17(2)3/h4-7,10-13,16-17,22H,1,8-9,14-15H2,2-3H3

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InChIKey

InChI 1.03CKIDETHAWPUGOQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1N-[3-(4-phenyl-2-prop-2-enyl-phenoxy)propyl]propan-2-amine

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PDB entries

Showing all 1 items

PDB-3acx:
Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with BPH-673

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