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- ChemComp-RLW: 3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one -

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Basic information

EntryDatabase: PDB chemical components / ID: RLW
NameName: 3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one

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Chemical information

Composition
Formula: C17H22N2O3 / Number of atoms: 44 / Formula weight: 302.368 / Formal charge: 0
Others

7abd

Type: non-polymer / PDB classification: HETAIN / Three letter code: RLW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ABD
History
Create componentOct 8, 2020
Initial releaseOct 6, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385COc1ccc(cc1OC2CCCC2)C3=NNC(=O)C3(C)C
OpenEye OEToolkits 2.0.7CC1(C(=NNC1=O)c2ccc(c(c2)OC3CCCC3)OC)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC2CCCC2)C3=NNC(=O)C3(C)C
OpenEye OEToolkits 2.0.7CC1(C(=NNC1=O)c2ccc(c(c2)OC3CCCC3)OC)C

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InChI

InChI 1.03InChI=1S/C17H22N2O3/c1-17(2)15(18-19-16(17)20)11-8-9-13(21-3)14(10-11)22-12-6-4-5-7-12/h8-10,12H,4-7H2,1-3H3,(H,19,20)

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InChIKey

InChI 1.03OEXHNVPDHFPXCA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7abd:
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-768

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