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- ChemComp-83Q: 6-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-3-[2,3-bis(chloranyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 83Q
NameName: 6-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-3-[2,3-bis(chloranyl)phenyl]sulfanyl-pyrazin-2-amine

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Chemical information

Composition
Formula: C17H21Cl2N5S / Number of atoms: 46 / Formula weight: 398.353 / Formal charge: 0
Others

7vxg

Type: non-polymer / PDB classification: HETAIN / Three letter code: 83Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VXG
History
Create componentNov 21, 2021
Initial releaseMar 23, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC1(CN)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3Cl)Cl)CN

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SMILES CANONICAL

CACTVS 3.385CC1(CN)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3Cl)Cl)CN

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InChI

InChI 1.03InChI=1S/C17H21Cl2N5S/c1-17(10-20)5-7-24(8-6-17)13-9-22-16(15(21)23-13)25-12-4-2-3-11(18)14(12)19/h2-4,9H,5-8,10,20H2,1H3,(H2,21,23)

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InChIKey

InChI 1.03HFZSVNQUAOVFHI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7vxg:
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TK-453

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