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- ChemComp-5H7: N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5H7
NameName: N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

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Chemical information

Composition
Formula: C24H23F3N4O / Number of atoms: 55 / Formula weight: 440.461 / Formal charge: 0
Others

5dwr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5H7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DWR
History
Create componentSep 24, 2015
Initial releaseNov 11, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01C4(C)CC(N)CC(c3c(NC(c1nc(c(cc1)F)c2c(cccc2F)F)=O)cncc3)C4
CACTVS 3.385C[CH]1C[CH](N)C[CH](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F
OpenEye OEToolkits 1.9.2CC1CC(CC(C1)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F
OpenEye OEToolkits 1.9.2C[C@H]1C[C@H](C[C@H](C1)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F

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InChI

InChI 1.03InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1

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InChIKey

InChI 1.03VRQXRVAKPDCRCI-ZNMIVQPWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
OpenEye OEToolkits 1.9.2N-[4-[(1R,3S,5S)-3-azanyl-5-methyl-cyclohexyl]pyridin-3-yl]-6-[2,6-bis(fluoranyl)phenyl]-5-fluoranyl-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5dwr:
Identification of N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1,2 and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies

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