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- ChemComp-G29: (6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: G29
NameName: (6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione

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Chemical information

Composition
Formula: C23H28O3 / Number of atoms: 54 / Formula weight: 352.467 / Formal charge: 0
Others

4gl5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G29 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GL5
History
Create componentAug 28, 2012
Initial releaseSep 7, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C4C3(CCC2C1(C=CC(=O)C=C1C(OCC#CC)CC2C3CC4)C)C
CACTVS 3.370CC#CCO[CH]1C[CH]2[CH]3CCC(=O)[C]3(C)CC[CH]2[C]4(C)C=CC(=O)C=C14
OpenEye OEToolkits 1.7.6CC#CCOC1CC2C3CCC(=O)C3(CCC2C4(C1=CC(=O)C=C4)C)C

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SMILES CANONICAL

CACTVS 3.370CC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C=C14
OpenEye OEToolkits 1.7.6CC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)C=C4)C)C

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InChI

InChI 1.03InChI=1S/C23H28O3/c1-4-5-12-26-20-14-16-17-6-7-21(25)23(17,3)11-9-18(16)22(2)10-8-15(24)13-19(20)22/h8,10,13,16-18,20H,6-7,9,11-12,14H2,1-3H3/t16-,17-,18-,20+,22+,23-/m0/s1

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InChIKey

InChI 1.03GNDYBZKXORBCFO-KVAKACLVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione
OpenEye OEToolkits 1.7.6(6R,8R,9S,10R,13S,14S)-6-but-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

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PDB entries

Showing all 1 items

PDB-4gl5:
Structure of human placental aromatase complexed with designed inhibitor HDDG029 (compound 4)

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