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- ChemComp-A2K: (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: A2K
NameName: (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

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Chemical information

Composition
Formula: C35H37NO2 / Number of atoms: 75 / Formula weight: 503.674 / Formal charge: 0
Others

4a2k
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A2K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A2K
History
Create componentSep 27, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / 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=C(C1CC1)C6C(\C=C)CC7C3C(=C2C(=CC(=O)CC2)CC3)C(c5ccc(c4cccnc4)cc5)CC67C
CACTVS 3.385C[C]12C[CH](c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)C=C6CC[CH]5[CH]1C[CH](C=C)[CH]2C(=O)C7CC7
OpenEye OEToolkits 1.9.2CC12CC(C3=C4CCC(=O)C=C4CCC3C1CC(C2C(=O)C5CC5)C=C)c6ccc(cc6)c7cccnc7

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SMILES CANONICAL

CACTVS 3.385C[C@]12C[C@H](c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)C=C6CC[C@H]5[C@@H]1C[C@@H](C=C)[C@@H]2C(=O)C7CC7
OpenEye OEToolkits 1.9.2C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1C[C@H]([C@@H]2C(=O)C5CC5)C=C)c6ccc(cc6)c7cccnc7

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InChI

InChI 1.03InChI=1S/C35H37NO2/c1-3-21-18-31-29-14-12-25-17-27(37)13-15-28(25)32(29)30(19-35(31,2)33(21)34(38)24-10-11-24)23-8-6-22(7-9-23)26-5-4-16-36-20-26/h3-9,16-17,20-21,24,29-31,33H,1,10-15,18-19H2,2H3/t21-,29+,30-,31+,33-,35+/m1/s1

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InChIKey

InChI 1.03AUWGCRAJBXNPNU-WWVPXYRRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(11alpha,14beta,16alpha,17alpha)-17-(cyclopropylcarbonyl)-16-ethenyl-11-[4-(pyridin-3-yl)phenyl]estra-4,9-dien-3-one
OpenEye OEToolkits 1.9.2(8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

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PDB entries

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PDB-4apu:
PR X-Ray structures in agonist conformations reveal two different mechanisms for partial agonism in 11beta-substituted steroids

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