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- ChemComp-CV7: DESISOBUYTYRYL CICLESONIDE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CV7
NameName: desisobuytyryl ciclesonide

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Chemical information

Composition
Formula: C28H38O6 / Number of atoms: 72 / Formula weight: 470.598 / Formal charge: 0
Others

4udb

Type: non-polymer / PDB classification: HETAIN / Three letter code: CV7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UDB
History
Create componentDec 9, 2014
Initial releaseNov 25, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C1C=C6C(C=C1)(C5C(C3C(C2(OC(OC2C3)C4CCCCC4)C(=O)CO)(C)CC5O)CC6)C
CACTVS 3.385C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1C[CH]5O[CH](O[C]25C(=O)CO)C6CCCCC6
OpenEye OEToolkits 1.7.6CC12CC(C3C(C1CC4C2(OC(O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=CC36C)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C(=O)CO)C6CCCCC6
OpenEye OEToolkits 1.7.6C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=C[C@]36C)O

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InChI

InChI 1.03InChI=1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3/t19-,20-,21-,23+,24+,25+,26-,27-,28+/m0/s1

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InChIKey

InChI 1.03OXPLANUPKBHPMS-ZXBNPROVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-8-cyclohexyl-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one

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PDB entries

Showing all 2 items

PDB-4udb:
MR in complex with desisobutyrylciclesonide

PDB-4udd:
GR in complex with desisobutyrylciclesonide

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