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- ChemComp-33I: 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 33I
NameName: 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C17H19ClN6O / Number of atoms: 44 / Formula weight: 358.825 / Formal charge: 0
Others

7r75

Type: non-polymer / PDB classification: HETAIN / Three letter code: 33I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R75
History
Create componentJun 30, 2021
Initial releaseOct 27, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01CC1(N)CCN(CC1)C1=Nc2[NH]nc(c2C(=O)N1)c1cccc(Cl)c1
CACTVS 3.385CC1(N)CCN(CC1)C2=Nc3[nH]nc(c4cccc(Cl)c4)c3C(=O)N2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4)Cl)C(=O)N2)N

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SMILES CANONICAL

CACTVS 3.385CC1(N)CCN(CC1)C2=Nc3[nH]nc(c4cccc(Cl)c4)c3C(=O)N2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4)Cl)C(=O)N2)N

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InChI

InChI 1.03InChI=1S/C17H19ClN6O/c1-17(19)5-7-24(8-6-17)16-20-14-12(15(25)21-16)13(22-23-14)10-3-2-4-11(18)9-10/h2-4,9H,5-8,19H2,1H3,(H2,20,21,22,23,25)

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InChIKey

InChI 1.03HUNGUHBTUFJLAZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 2.0.76-(4-azanyl-4-methyl-piperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-7r75:
Structure of human SHP2 in complex with compound 16

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