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- ChemComp-0NL: tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0NL
NameName: tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate

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Chemical information

Composition
Formula: C18H23N5O2 / Number of atoms: 48 / Formula weight: 341.408 / Formal charge: 0
Others

4e4n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0NL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E4N
History
Create componentMar 20, 2012
Other modificationMar 20, 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=C(OC(C)(C)C)NC4CCC(n3cnc2cnc1nccc1c23)C4
CACTVS 3.370CC(C)(C)OC(=O)N[CH]1CC[CH](C1)n2cnc3cnc4[nH]ccc4c23
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)NC1CCC(C1)n2cnc3c2c4cc[nH]c4nc3

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n2cnc3cnc4[nH]ccc4c23
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n2cnc3c2c4cc[nH]c4nc3

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InChI

InChI 1.03InChI=1S/C18H23N5O2/c1-18(2,3)25-17(24)22-11-4-5-12(8-11)23-10-21-14-9-20-16-13(15(14)23)6-7-19-16/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,20)(H,22,24)/t11-,12-/m1/s1

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InChIKey

InChI 1.03GAVWHEZXKOVIQY-VXGBXAGGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate

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PDB entries

Showing all 1 items

PDB-4e4n:
JAK1 kinase (JH1 domain) in complex with compound 49

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