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- ChemComp-W8I: 1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: W8I
NameName: 1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine

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Chemical information

Composition
Formula: C19H19Cl2N5S / Number of atoms: 46 / Formula weight: 420.359 / Formal charge: 0
Others

8u7w

Type: non-polymer / PDB classification: HETAIN / Three letter code: W8I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8U7W
History
Create componentSep 27, 2023
Initial releaseJan 3, 2024
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 12.01Clc1cccc(Sc2ccc3nc(cnc3n2)N2CCC(C)(N)CC2)c1Cl
CACTVS 3.385CC1(N)CCN(CC1)c2cnc3nc(Sc4cccc(Cl)c4Cl)ccc3n2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc3c(n2)ccc(n3)Sc4cccc(c4Cl)Cl)N

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SMILES CANONICAL

CACTVS 3.385CC1(N)CCN(CC1)c2cnc3nc(Sc4cccc(Cl)c4Cl)ccc3n2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc3c(n2)ccc(n3)Sc4cccc(c4Cl)Cl)N

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InChI

InChI 1.06InChI=1S/C19H19Cl2N5S/c1-19(22)7-9-26(10-8-19)15-11-23-18-13(24-15)5-6-16(25-18)27-14-4-2-3-12(20)17(14)21/h2-6,11H,7-10,22H2,1H3

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InChIKey

InChI 1.06ACCDLDCDCLNKCH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine
OpenEye OEToolkits 2.0.71-[6-[2,3-bis(chloranyl)phenyl]sulfanylpyrido[2,3-b]pyrazin-2-yl]-4-methyl-piperidin-4-amine

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PDB entries

Showing all 1 items

PDB-8u7w:
Crystal structure of non-receptor protein tyrosine phosphatase SHP2 in complex with inhibitor compound 7

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