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- ChemComp-JE1: 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: JE1
NameName: 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C17H20F3N5OS / Number of atoms: 47 / Formula weight: 399.434 / Formal charge: 0
Others

6md7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JE1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MD7
History
Create componentSep 5, 2018
Modify value orderSep 5, 2018
Initial releaseFeb 13, 2019
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 12.01C2(C(Sc1c(C(F)(F)F)nccc1)=CN=C(N2)N3CCC(CN)(C)CC3)=O
CACTVS 3.385CC1(CN)CCN(CC1)C2=NC=C(Sc3cccnc3C(F)(F)F)C(=O)N2
OpenEye OEToolkits 2.0.6CC1(CCN(CC1)C2=NC=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN

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SMILES CANONICAL

CACTVS 3.385CC1(CN)CCN(CC1)C2=NC=C(Sc3cccnc3C(F)(F)F)C(=O)N2
OpenEye OEToolkits 2.0.6CC1(CCN(CC1)C2=NC=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN

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InChI

InChI 1.03InChI=1S/C17H20F3N5OS/c1-16(10-21)4-7-25(8-5-16)15-23-9-12(14(26)24-15)27-11-3-2-6-22-13(11)17(18,19)20/h2-3,6,9H,4-5,7-8,10,21H2,1H3,(H,23,24,26)

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InChIKey

InChI 1.03OWJVXNYVTUXGIY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one
OpenEye OEToolkits 2.0.62-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-1~{H}-pyrimidin-6-one

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PDB entries

Showing all 1 items

PDB-6md7:
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrimidinone 7

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