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- ChemComp-CIO: CILOMILAST -

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Basic information

EntryDatabase: PDB chemical components / ID: CIO
NameName: cilomilast
Synonyms: CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLOHEXANECARBOXYLIC ACID
Commentinhibitor*YM

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Chemical information

Composition
Formula: C20H25NO4 / Number of atoms: 50 / Formula weight: 343.417 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: CIO
History
Create componentOct 18, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / 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 10.04O=C(O)C3CCC(C#N)(c2cc(OC1CCCC1)c(OC)cc2)CC3
CACTVS 3.341COc1ccc(cc1OC2CCCC2)[C]3(CC[CH](CC3)C(O)=O)C#N
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1OC2CCCC2)[C@]3(CC[C@@H](CC3)C(O)=O)C#N
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N

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InChI

InChI 1.03InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-

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InChIKey

InChI 1.03CFBUZOUXXHZCFB-OYOVHJISSA-N

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SYSTEMATIC NAME

ACDLabs 10.04cis-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylic acid
OpenEye OEToolkits 1.5.04-cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)cyclohexane-1-carboxylic acid

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PDB entries

Showing all 2 items

PDB-1xlx:
Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Cilomilast

PDB-1xom:
Catalytic Domain Of Human Phosphodiesterase 4D In Complex With Cilomilast

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