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- ChemComp-7CS: (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7CS
NameName: (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-pyrrolo[2,3-B]pyridine-3-carboxylate

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Chemical information

Composition
Formula: C16H19N3O2 / Number of atoms: 40 / Formula weight: 285.341 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7CS / Ideal coordinates details: Corina
History
Create componentJul 11, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(OC2CC1N(C)C(CC1)C2)c4c3cccnc3nc4
CACTVS 3.341CN1[CH]2CC[CH]1CC(C2)OC(=O)c3c[nH]c4ncccc34
OpenEye OEToolkits 1.5.0CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4c3cccn4

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SMILES CANONICAL

CACTVS 3.341CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4ncccc34
OpenEye OEToolkits 1.5.0CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4c3cccn4

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InChI

InChI 1.03InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+

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InChIKey

InChI 1.03WQGFCATXRXQKNB-GDNZZTSVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
OpenEye OEToolkits 1.5.0[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[5,4-b]pyridine-3-carboxylate

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PDB entries

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PDB-2qhm:
crystal structure of Chek1 in complex with inhibitor 2a

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