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- ChemComp-0UJ: N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0UJ
NameName: N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide

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Chemical information

Composition
Formula: C17H21N5O2S / Number of atoms: 46 / Formula weight: 359.446 / Formal charge: 0
Others

4fk6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0UJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FK6
History
Create componentJun 18, 2012
Initial releaseNov 2, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=S(=O)(NCc3nc2cnc1nccc1c2n3C5CC4CCC5C4)C
CACTVS 3.370C[S](=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[CH]4C[CH]5CC[CH]4C5
OpenEye OEToolkits 1.7.6CS(=O)(=O)NCc1nc2cnc3c(c2n1C4CC5CCC4C5)cc[nH]3

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SMILES CANONICAL

CACTVS 3.370C[S](=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]4C[C@H]5CC[C@@H]4C5
OpenEye OEToolkits 1.7.6CS(=O)(=O)NCc1nc2cnc3c(c2n1[C@@H]4C[C@H]5CC[C@@H]4C5)cc[nH]3

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InChI

InChI 1.03InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1

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InChIKey

InChI 1.03IQHKHGHDPGFXAV-MISXGVKJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide

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PDB entries

Showing all 1 items

PDB-4fk6:
JAK1 kinase (JH1 domain) in complex with compound 72

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