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- ChemComp-JOF: 5-chloro-8-hydroxy-2-methyl-1,4-dihydropyrrolo[3,4-b]indol-3(2H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: JOF
NameName: 5-chloro-8-hydroxy-2-methyl-1,4-dihydropyrrolo[3,4-b]indol-3(2H)-one

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Chemical information

Composition
Formula: C11H9ClN2O2 / Number of atoms: 25 / Formula weight: 236.654 / Formal charge: 0
Others

5sie

Type: non-polymer / PDB classification: HETAIN / Three letter code: JOF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SIE
History
Create componentFeb 1, 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 12.01O=C1c2[NH]c3c(Cl)ccc(O)c3c2CN1C
CACTVS 3.385CN1Cc2c([nH]c3c(Cl)ccc(O)c23)C1=O
OpenEye OEToolkits 2.0.7CN1Cc2c3c(ccc(c3[nH]c2C1=O)Cl)O

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SMILES CANONICAL

CACTVS 3.385CN1Cc2c([nH]c3c(Cl)ccc(O)c23)C1=O
OpenEye OEToolkits 2.0.7CN1Cc2c3c(ccc(c3[nH]c2C1=O)Cl)O

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InChI

InChI 1.03InChI=1S/C11H9ClN2O2/c1-14-4-5-8-7(15)3-2-6(12)10(8)13-9(5)11(14)16/h2-3,13,15H,4H2,1H3

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InChIKey

InChI 1.03VCDDTNDQCNEJNO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-8-hydroxy-2-methyl-1,4-dihydropyrrolo[3,4-b]indol-3(2H)-one
OpenEye OEToolkits 2.0.75-chloranyl-2-methyl-8-oxidanyl-1,4-dihydropyrrolo[3,4-b]indol-3-one

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PDB entries

Showing all 1 items

PDB-5sie:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c(c(ccc1O)Cl)[nH]c3c2CN(C3=O)C, micromolar IC50=3.77279

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