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- ChemComp-DAY: 1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DAY
NameName: 1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone
Synonyms: Deacylcortivazol; 11beta,17,21-Trihydroxy-6,16alpha-dimethyl-2'-phenyl-2'H-pregna-2,4,6-trieno(3,2-c)pyrazol-20-one; 2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one; 11,17,21-trihydroxy-6,16- ...Synonyms: Deacylcortivazol; 11beta,17,21-Trihydroxy-6,16alpha-dimethyl-2'-phenyl-2'H-pregna-2,4,6-trieno(3,2-c)pyrazol-20-one; 2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one; 11,17,21-trihydroxy-6,16-dimethyl-2'-phenyl-(11beta,16alpha)-(9CI); 6,16A-DIMETHYLPREGNA-4,6-DIENE-11B,17A,21-TRIOL-20-ONE-2'-PHENYL-(3,2-C)- PYRAZO

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Chemical information

Composition
Formula: C30H36N2O4 / Number of atoms: 72 / Formula weight: 488.618 / Formal charge: 0
Others

3bqd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DAY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BQD
History
Create componentJan 2, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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=C(CO)C4(O)C(C)CC5C6C=C(C3=Cc1c(cnn1c2ccccc2)CC3(C6C(O)CC45C)C)C
CACTVS 3.341C[CH]1C[CH]2[CH]3C=C(C)C4=Cc5n(ncc5C[C]4(C)[CH]3[CH](O)C[C]2(C)[C]1(O)C(=O)CO)c6ccccc6
OpenEye OEToolkits 1.5.0CC1CC2C3C=C(C4=Cc5c(cnn5c6ccccc6)CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)C

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=Cc5n(ncc5C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)c6ccccc6
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@H]2[C@@H]3C=C(C4=Cc5c(cnn5c6ccccc6)C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)C

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InChI

InChI 1.03InChI=1S/C30H36N2O4/c1-17-10-21-23-11-18(2)30(36,26(35)16-33)29(23,4)14-25(34)27(21)28(3)13-19-15-31-32(24(19)12-22(17)28)20-8-6-5-7-9-20/h5-10,12,15,18,21,23,25,27,33-34,36H,11,13-14,16H2,1-4H3/t18-,21+,23+,25+,27-,28+,29+,30+/m1/s1

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InChIKey

InChI 1.03FKAINCOIINXAOK-UFVJYOHBSA-N

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PDB entries

Showing all 1 items

PDB-3bqd:
Doubling the Size of the Glucocorticoid Receptor Ligand Binding Pocket by Deacylcortivazol

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