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- ChemComp-ZH5: 1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZH5
NameName: 1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine

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Chemical information

Composition
Formula: C17H19ClN6S / Number of atoms: 44 / Formula weight: 374.891 / Formal charge: 0
Others

8t7q

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZH5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8T7Q
History
Create componentJun 23, 2023
Initial releaseOct 11, 2023
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 12.01CC1(N)CCN(CC1)c1nc2[NH]nc(Sc3ccccc3Cl)c2nc1
CACTVS 3.385CC1(N)CCN(CC1)c2cnc3c([nH]nc3Sc4ccccc4Cl)n2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc3c(n2)[nH]nc3Sc4ccccc4Cl)N

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SMILES CANONICAL

CACTVS 3.385CC1(N)CCN(CC1)c2cnc3c([nH]nc3Sc4ccccc4Cl)n2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc3c(n2)[nH]nc3Sc4ccccc4Cl)N

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InChI

InChI 1.06InChI=1S/C17H19ClN6S/c1-17(19)6-8-24(9-7-17)13-10-20-14-15(21-13)22-23-16(14)25-12-5-3-2-4-11(12)18/h2-5,10H,6-9,19H2,1H3,(H,21,22,23)

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InChIKey

InChI 1.06UVMSWNKXHCSARG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine
OpenEye OEToolkits 2.0.71-[3-(2-chlorophenyl)sulfanyl-1~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-piperidin-4-amine

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PDB entries

Showing all 1 items

PDB-8t7q:
Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors

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