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- ChemComp-JWJ: 7-[(3,5-dimethyl-4-propan-2-yloxy-pyridin-2-yl)methyl-oxidanyl-$l... -

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Basic information

EntryDatabase: PDB chemical components / ID: JWJ
NameName: 7-[(3,5-dimethyl-4-propan-2-yloxy-pyridin-2-yl)methyl-oxidanyl-$l^{3}-sulfanyl]-8~{H}-imidazo[4,5-g][1,3]benzothiazole

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Chemical information

Composition
Formula: C19H20N4O2S2 / Number of atoms: 47 / Formula weight: 400.518 / Formal charge: 0
Others

5sj1

Type: non-polymer / PDB classification: HETAIN / Three letter code: JWJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJ1
History
Create componentFeb 2, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01CC(C)Oc1c(C)c(ncc1C)CS(=O)c1nc2ccc3ncsc3c2[NH]1
CACTVS 3.385CC(C)Oc1c(C)cnc(C[S](=O)c2[nH]c3c(ccc4ncsc34)n2)c1C
OpenEye OEToolkits 2.0.7Cc1cnc(c(c1OC(C)C)C)CS(=O)c2[nH]c3c(n2)ccc4c3scn4

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1c(C)cnc(C[S@@](=O)c2[nH]c3c(ccc4ncsc34)n2)c1C
OpenEye OEToolkits 2.0.7Cc1cnc(c(c1OC(C)C)C)CS(=O)c2[nH]c3c(n2)ccc4c3scn4

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InChI

InChI 1.03InChI=1S/C19H20N4O2S2/c1-10(2)25-17-11(3)7-20-15(12(17)4)8-27(24)19-22-13-5-6-14-18(16(13)23-19)26-9-21-14/h5-7,9-10H,8H2,1-4H3,(H,22,23)/t27-/m1/s1

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InChIKey

InChI 1.03IEJGBUCGEJTHJK-HHHXNRCGSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[(R)-{3,5-dimethyl-4-[(propan-2-yl)oxy]pyridin-2-yl}methanesulfinyl]-8H-imidazo[4,5-g][1,3]benzothiazole
OpenEye OEToolkits 2.0.77-[(3,5-dimethyl-4-propan-2-yloxy-pyridin-2-yl)methylsulfinyl]-8~{H}-imidazo[4,5-g][1,3]benzothiazole

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PDB entries

Showing all 1 items

PDB-5sj1:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c4c(ccc1[nH]c(n2)[S@@](Cc3ncc(c(c3C)OC(C)C)C)=O)ncs4, micromolar IC50=0.333158

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