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- ChemComp-R18: (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: R18
NameName: (17beta)-17-hydroxy-17-methylestra-4,9,11-trien-3-one
Synonyms: METHYLTRIENOLONE; 17BETA-HYDROXY-17METHYL-19NORANDROSTA-4,9,11-TRIEN-3-ONE; R1881

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Chemical information

Composition
Formula: C19H24O2 / Number of atoms: 45 / Formula weight: 284.393 / Formal charge: 0
Others

1e3g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R18 / Model coordinates PDB-ID: 1E3G
History
Create componentJun 15, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / SureChEMBL / 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=C4C=C3C(=C2C=CC1(C(CCC1(O)C)C2CC3)C)CC4
CACTVS 3.341C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3C=C[C]12C
OpenEye OEToolkits 1.5.0CC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O

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SMILES CANONICAL

CACTVS 3.341C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
OpenEye OEToolkits 1.5.0C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O

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InChI

InChI 1.03InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1

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InChIKey

InChI 1.03CCCIJQPRIXGQOE-XWSJACJDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(17beta)-17-hydroxy-17-methylestra-4,9,11-trien-3-one
OpenEye OEToolkits 1.5.0(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

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PDB entries

Showing all 5 items

PDB-1e3g:
Human Androgen Receptor Ligand Binding in complex with the ligand metribolone (R1881)

PDB-1e3k:
Human Progesteron Receptor Ligand Binding Domain in complex with the ligand metribolone (R1881)

PDB-1xow:
Crystal structure of the human androgen receptor ligand binding domain bound with an androgen receptor NH2-terminal peptide, AR20-30, and R1881

PDB-1xq3:
Crystal structure of the human androgen receptor ligand binding domain bound with R1881

PDB-2ao6:
Crystal structure of the human androgen receptor ligand binding domain bound with TIF2(iii) 740-753 peptide and R1881

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