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- ChemComp-QWT: 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: QWT
NameName: 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
Synonyms: 2-cycloheptyl-5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-pyrazol-3-one

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Chemical information

Composition
Formula: C30H38N6O4 / Number of atoms: 78 / Formula weight: 546.661 / Formal charge: 0
Others

7a28

Type: non-polymer / PDB classification: HETAIN / Three letter code: QWT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A28
History
Create componentAug 17, 2020
Modify synonymsSep 4, 2020
Initial releaseAug 25, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / Nikkaji / 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(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)C4(C)C
OpenEye OEToolkits 2.0.7CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCCCCOc4ccc(cc4)c5[nH]nnn5)OC)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)C4(C)C
OpenEye OEToolkits 2.0.7CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCCCCOc4ccc(cc4)c5[nH]nnn5)OC)C

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InChI

InChI 1.03InChI=1S/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35)

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InChIKey

InChI 1.03JPXAIORZGBCHIB-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7a28:
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617

PDB-7aag:
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-617

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