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- ChemComp-I0V: (6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: I0V
NameName: (6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol
Commentantagonist*YM

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Chemical information

Composition
Formula: C30H38N2O2 / Number of atoms: 72 / Formula weight: 458.635 / Formal charge: 0
Others

7te7

Type: non-polymer / PDB classification: HETAIN / Three letter code: I0V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TE7
History
Create componentJan 5, 2022
Initial releaseJan 19, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01CCNCCc1ccc(cc1)CN(CC)c1cc(OC)ccc1C1Cc2ccc(O)cc2CC1
CACTVS 3.385CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[CH]3CCc4cc(O)ccc4C3)cc1
OpenEye OEToolkits 2.0.7CCNCCc1ccc(cc1)CN(CC)c2cc(ccc2C3CCc4cc(ccc4C3)O)OC

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SMILES CANONICAL

CACTVS 3.385CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]3CCc4cc(O)ccc4C3)cc1
OpenEye OEToolkits 2.0.7CCNCCc1ccc(cc1)CN(CC)c2cc(ccc2[C@@H]3CCc4cc(ccc4C3)O)OC

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InChI

InChI 1.03InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1

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InChIKey

InChI 1.03SIFNOOUKXBRGGB-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol
OpenEye OEToolkits 2.0.7(6~{R})-6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxy-phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

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PDB entries

Showing all 1 items

PDB-7te7:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with RAD1901

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