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- ChemComp-3QC: (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3QC
NameName: (4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1H)-carboxamide

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Chemical information

Composition
Formula: C20H24N2O2 / Number of atoms: 48 / Formula weight: 324.417 / Formal charge: 0
Others

2fme

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3QC / Model coordinates PDB-ID: 2FME
History
Create componentJan 23, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=C(N(C)C)N3Cc1c(ccc(c1C)C)C(c2cccc(O)c2)C3
CACTVS 3.341CN(C)C(=O)N1C[CH](c2cccc(O)c2)c3ccc(C)c(C)c3C1
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1C)CN(CC2c3cccc(c3)O)C(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.341CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c3ccc(C)c(C)c3C1
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1C)CN(C[C@@H]2c3cccc(c3)O)C(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1

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InChIKey

InChI 1.03HPVCRUIDFODATB-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1H)-carboxamide
OpenEye OEToolkits 1.5.0(4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2fme:
Crystal structure of the mitotic kinesin eg5 (ksp) in complex with mg-adp and (r)-4-(3-hydroxyphenyl)-n,n,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1h)-carboxamide

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