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- ChemComp-KI8: [4-(2-methoxyphenyl)piperazin-1-yl](3-methyl-1-phenyl-1H-thieno[2... -

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Basic information

EntryDatabase: PDB chemical components / ID: KI8
NameName: [4-(2-methoxyphenyl)piperazin-1-yl](3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanone

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Chemical information

Composition
Formula: C24H24N4O2S / Number of atoms: 55 / Formula weight: 432.538 / Formal charge: 0
Others

5skp

Type: non-polymer / PDB classification: HETAIN / Three letter code: KI8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKP
History
Create componentFeb 3, 2022
Initial releaseOct 12, 2022
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

ACDLabs 12.01COc1ccccc1N1CCN(CC1)C(=O)c1cc2c(C)nn(c3ccccc3)c2s1
CACTVS 3.385COc1ccccc1N2CCN(CC2)C(=O)c3sc4n(nc(C)c4c3)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)N4CCN(CC4)c5ccccc5OC

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1N2CCN(CC2)C(=O)c3sc4n(nc(C)c4c3)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)N4CCN(CC4)c5ccccc5OC

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InChI

InChI 1.03InChI=1S/C24H24N4O2S/c1-17-19-16-22(31-24(19)28(25-17)18-8-4-3-5-9-18)23(29)27-14-12-26(13-15-27)20-10-6-7-11-21(20)30-2/h3-11,16H,12-15H2,1-2H3

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InChIKey

InChI 1.03BWFNMEVYLTWLDQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(2-methoxyphenyl)piperazin-1-yl](3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanone
OpenEye OEToolkits 2.0.7[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenyl-thieno[2,3-c]pyrazol-5-yl)methanone

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PDB entries

Showing all 1 items

PDB-5skp:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c14c(cc(s1)C(N2CCN(CC2)c3c(OC)cccc3)=O)c(nn4c5ccccc5)C, micromolar IC50=0.229

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