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- ChemComp-9KX: (2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 9KX
NameName: (2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one

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Chemical information

Composition
Formula: C27H38O3 / Number of atoms: 68 / Formula weight: 410.589 / Formal charge: 0
Others

5zwi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9KX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZWI
History
Create componentMay 22, 2018
Modify nameJul 5, 2018
Initial releaseJul 18, 2018
Other modificationSep 6, 2019
Other modificationSep 17, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01OC\1CC(/CC(C/1=C)O)=C/C=C3/C2C(C(CC2)C(C)C(=O)\C=C\[C@H]=CC)(CCC3)C
CACTVS 3.385CC=CC=CC(=O)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
OpenEye OEToolkits 2.0.6CC=CC=CC(=O)C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C

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SMILES CANONICAL

CACTVS 3.385C/C=C/C=C/C(=O)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)C(=C)[C@H](O)C/3
OpenEye OEToolkits 2.0.6C/C=C/C=C/C(=O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C

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InChI

InChI 1.03InChI=1S/C27H38O3/c1-5-6-7-10-24(28)18(2)22-13-14-23-21(9-8-15-27(22,23)4)12-11-20-16-25(29)19(3)26(30)17-20/h5-7,10-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,10-7+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1

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InChIKey

InChI 1.03NXEUFUPQFMVYDT-SVJWBRFGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,4E,6E)-2-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]octa-4,6-dien-3-one
OpenEye OEToolkits 2.0.6(2~{S},4~{E},6~{E})-2-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]octa-4,6-dien-3-one

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PDB entries

Showing all 2 items

PDB-5zwh:
Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having an ene-ynone group via conjugate addition reaction

PDB-5zwi:
Interaction between Vitamin D receptor (VDR) and a ligand having a dienone group

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