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- ChemComp-VQI: (E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinoli... -

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Basic information

EntryDatabase: PDB chemical components / ID: VQI
NameName: (E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid

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Chemical information

Composition
Formula: C23H27NO3 / Number of atoms: 54 / Formula weight: 365.465 / Formal charge: 0
Others

5fqv

Type: non-polymer / PDB classification: HETAIN / Three letter code: VQI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FQV
History
Create componentDec 14, 2015
Other modificationFeb 2, 2016
Initial releaseFeb 10, 2016
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 3.385CC(C)CN1CCc2cc(O)c(C)cc2[CH]1c3ccc(C=CC(O)=O)cc3
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1O)CCN(C2c3ccc(cc3)C=CC(=O)O)CC(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)CN1CCc2cc(O)c(C)cc2[C@H]1c3ccc(\C=C\C(O)=O)cc3
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1O)CCN([C@@H]2c3ccc(cc3)/C=C/C(=O)O)CC(C)C

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InChI

InChI 1.03InChI=1S/C23H27NO3/c1-15(2)14-24-11-10-19-13-21(25)16(3)12-20(19)23(24)18-7-4-17(5-8-18)6-9-22(26)27/h4-9,12-13,15,23,25H,10-11,14H2,1-3H3,(H,26,27)/b9-6+/t23-/m1/s1

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InChIKey

InChI 1.03GPXQLFBYCIDAAI-MFJULSPGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(E)-3-[4-[(1R)-7-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-5fqv:
Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 5.

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