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- ChemComp-ZJX: 1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZJX
NameName: 1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

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Chemical information

Composition
Formula: C17H18ClFN6 / Number of atoms: 43 / Formula weight: 360.816 / Formal charge: 0
Others

8t8q

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZJX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8T8Q
History
Create componentJun 27, 2023
Initial releaseOct 11, 2023
External linksUniChem / ChemSpider / BindingDB / 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)c1nc2[NH]nc(c2nc1)c1cccc(Cl)c1F
CACTVS 3.385CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4F)n2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4cccc(c4F)Cl)N

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SMILES CANONICAL

CACTVS 3.385CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4F)n2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4cccc(c4F)Cl)N

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InChI

InChI 1.06InChI=1S/C17H18ClFN6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)

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InChIKey

InChI 1.06QROQTLNVCIGXBV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
OpenEye OEToolkits 2.0.71-[3-(3-chloranyl-2-fluoranyl-phenyl)-1~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-piperidin-4-amine

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PDB entries

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PDB-8t8q:
Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors

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