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- ChemComp-JX0: [1-(4-chlorophenyl)-3-methyl-1H-thieno[2,3-c]pyrazol-5-yl](piperi... -

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Basic information

EntryDatabase: PDB chemical components / ID: JX0
NameName: [1-(4-chlorophenyl)-3-methyl-1H-thieno[2,3-c]pyrazol-5-yl](piperidin-1-yl)methanone

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Chemical information

Composition
Formula: C18H18ClN3OS / Number of atoms: 42 / Formula weight: 359.873 / Formal charge: 0
Others

5sj3

Type: non-polymer / PDB classification: HETAIN / Three letter code: JX0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJ3
History
Create componentFeb 2, 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 12.01Clc1ccc(cc1)n1nc(C)c2cc(sc21)C(=O)N1CCCCC1
CACTVS 3.385Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)N4CCCCC4
OpenEye OEToolkits 2.0.7Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)N4CCCCC4

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SMILES CANONICAL

CACTVS 3.385Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)N4CCCCC4
OpenEye OEToolkits 2.0.7Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)N4CCCCC4

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InChI

InChI 1.03InChI=1S/C18H18ClN3OS/c1-12-15-11-16(17(23)21-9-3-2-4-10-21)24-18(15)22(20-12)14-7-5-13(19)6-8-14/h5-8,11H,2-4,9-10H2,1H3

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InChIKey

InChI 1.03XIGJPULZGSRFEL-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5sj3:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c(cc(s1)C(N2CCCCC2)=O)c(nn3c4ccc(Cl)cc4)C, micromolar IC50=0.143

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