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- ChemComp-1OC: N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1OC
NameName: N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C26H24F2N8O / Number of atoms: 61 / Formula weight: 502.519 / Formal charge: 0
Others

4k1b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1OC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K1B
History
Create componentApr 9, 2013
Initial releaseMay 15, 2013
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 12.01Fc1ccccc1c2cc3c(nc2)ncc3NC(=O)c4c5nc(ccn5nc4)NCC6CCNCC6F
CACTVS 3.370F[CH]1CNCC[CH]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6F)c3n2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)c2cc3c(c[nH]c3nc2)NC(=O)c4cnn5c4nc(cc5)NCC6CCNCC6F)F

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SMILES CANONICAL

CACTVS 3.370F[C@H]1CNCC[C@@H]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6F)c3n2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)c2cc3c(c[nH]c3nc2)NC(=O)c4cnn5c4nc(cc5)NC[C@H]6CCNC[C@@H]6F)F

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InChI

InChI 1.03InChI=1S/C26H24F2N8O/c27-20-4-2-1-3-17(20)16-9-18-22(14-32-24(18)31-11-16)34-26(37)19-12-33-36-8-6-23(35-25(19)36)30-10-15-5-7-29-13-21(15)28/h1-4,6,8-9,11-12,14-15,21,29H,5,7,10,13H2,(H,30,35)(H,31,32)(H,34,37)/t15-,21+/m1/s1

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InChIKey

InChI 1.03BEXSRDRFSVXXPU-VFNWGFHPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 1.7.65-[[(3R,4R)-3-fluoranylpiperidin-4-yl]methylamino]-N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4k1b:
Structure of PIM-1 kinase bound to N-(5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-((((3R,4R)-3-fluoropiperidin-4-yl)methyl)amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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