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- ChemComp-R5Z: 1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: R5Z
NameName: 1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
Synonyms: 2-cycloheptyl-5-[4-methoxy-3-[(~{E})-2-phenylethenoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one

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Chemical information

Composition
Formula: C27H34N2O3 / Number of atoms: 66 / Formula weight: 434.57 / Formal charge: 0
Others

7a9v

Type: non-polymer / PDB classification: HETAIN / Three letter code: R5Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A9V
History
Create componentSep 2, 2020
Modify synonymsMar 13, 2021
Initial releaseOct 6, 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

CACTVS 3.385COc1ccc(cc1OC=Cc2ccccc2)[CH]3NN(C4CCCCCC4)C(=O)C3(C)C
OpenEye OEToolkits 2.0.7CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC=Cc4ccccc4)OC)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1O\C=C\c2ccccc2)[C@H]3NN(C4CCCCCC4)C(=O)C3(C)C
OpenEye OEToolkits 2.0.7CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)O/C=C/c4ccccc4)OC)C

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InChI

InChI 1.03InChI=1S/C27H34N2O3/c1-27(2)25(28-29(26(27)30)22-13-9-4-5-10-14-22)21-15-16-23(31-3)24(19-21)32-18-17-20-11-7-6-8-12-20/h6-8,11-12,15-19,22,25,28H,4-5,9-10,13-14H2,1-3H3/b18-17+/t25-/m1/s1

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InChIKey

InChI 1.03BLCIWONGZBCOBH-NUOQETRUSA-N

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PDB entries

Showing all 1 items

PDB-7a9v:
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-635

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