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- ChemComp-W39: (6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: W39
NameName: (6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C22H23F3N8O / Number of atoms: 57 / Formula weight: 472.466 / Formal charge: 0
Others

8uak

Type: non-polymer / PDB classification: HETAIN / Three letter code: W39 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8UAK
History
Create componentSep 22, 2023
Initial releaseJan 24, 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 12.01FC(F)(F)c1cccnc1c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1
CACTVS 3.385CC1(N)CCN(CC1)c2cccnc2NC(=O)c3nc(cnc3N)c4ncccc4C(F)(F)F
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cccnc2NC(=O)c3c(ncc(n3)c4c(cccn4)C(F)(F)F)N)N

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SMILES CANONICAL

CACTVS 3.385CC1(N)CCN(CC1)c2cccnc2NC(=O)c3nc(cnc3N)c4ncccc4C(F)(F)F
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cccnc2NC(=O)c3c(ncc(n3)c4c(cccn4)C(F)(F)F)N)N

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InChI

InChI 1.06InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)

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InChIKey

InChI 1.06XXJXHXJWQSCNPX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.73-azanyl-~{N}-[3-(4-azanyl-4-methyl-piperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-8uak:
Crystal structure of the catalytic domain of human PKC alpha (D463N, V568I, S657E) in complex with Darovasertib (NVP-LXS196) at 2.82-A resolution

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