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- ChemComp-V5U: (6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridi... -

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Basic information

EntryDatabase: PDB chemical components / ID: V5U
NameName: (6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C22H23F3N8O3 / Number of atoms: 59 / Formula weight: 504.465 / Formal charge: 0
Others

8u37

Type: non-polymer / PDB classification: HETAIN / Three letter code: V5U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8U37
History
Create componentSep 8, 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)Oc1cccnc1c1cnc(N)c(n1)C(=O)Nc1cnccc1N1CCC(N)C(C1)OC
CACTVS 3.385CO[CH]1CN(CC[CH]1N)c2ccncc2NC(=O)c3nc(cnc3N)c4ncccc4OC(F)(F)F
OpenEye OEToolkits 2.0.7COC1CN(CCC1N)c2ccncc2NC(=O)c3c(ncc(n3)c4c(cccn4)OC(F)(F)F)N

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1CN(CC[C@@H]1N)c2ccncc2NC(=O)c3nc(cnc3N)c4ncccc4OC(F)(F)F
OpenEye OEToolkits 2.0.7CO[C@H]1CN(CC[C@@H]1N)c2ccncc2NC(=O)c3c(ncc(n3)c4c(cccn4)OC(F)(F)F)N

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InChI

InChI 1.06InChI=1S/C22H23F3N8O3/c1-35-17-11-33(8-5-12(17)26)15-4-7-28-9-13(15)32-21(34)19-20(27)30-10-14(31-19)18-16(3-2-6-29-18)36-22(23,24)25/h2-4,6-7,9-10,12,17H,5,8,11,26H2,1H3,(H2,27,30)(H,32,34)/t12-,17+/m0/s1

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InChIKey

InChI 1.06FEFAAFLIBQXOAO-YVEFUNNKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.73-azanyl-~{N}-[4-[(3~{S},4~{S})-4-azanyl-3-methoxy-piperidin-1-yl]pyridin-3-yl]-6-[3-(trifluoromethyloxy)pyridin-2-yl]pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-8u37:
Crystal structure of the catalytic domain of human PKC alpha (D463N, V568I, S657E) in complex with NVP-CJL037 at 2.48-A resolution

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