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- ChemComp-GQD: (E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1H-is... -

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Basic information

EntryDatabase: PDB chemical components / ID: GQD
NameName: (E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-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

5fqp

Type: non-polymer / PDB classification: HETAIN / Three letter code: GQD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FQP
History
Create componentDec 14, 2015
Other modificationFeb 2, 2016
Initial releaseFeb 10, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385CC(C)CN1[CH](C)Cc2cc(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3
OpenEye OEToolkits 1.7.6CC1Cc2cc(ccc2C(N1CC(C)C)c3ccc(cc3)C=CC(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)cc3
OpenEye OEToolkits 1.7.6C[C@@H]1Cc2cc(ccc2[C@H](N1CC(C)C)c3ccc(cc3)/C=C/C(=O)O)O

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InChI

InChI 1.03InChI=1S/C23H27NO3/c1-15(2)14-24-16(3)12-19-13-20(25)9-10-21(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,13,15-16,23,25H,12,14H2,1-3H3,(H,26,27)/b11-6+/t16-,23-/m1/s1

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InChIKey

InChI 1.03WHZIOQODOSOYPX-DGIIRHPGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(E)-3-[4-[(1R,3R)-3-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-5fqp:
Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 1.

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