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- ChemComp-372: N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 372
NameName: N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl]acetamide

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Chemical information

Composition
Formula: C13H13N3O2 / Number of atoms: 31 / Formula weight: 243.261 / Formal charge: 0
Others

4gr9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 372 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GR9
History
Create componentAug 31, 2012
Initial releaseJul 10, 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 12.01O=C(Nc1cc2c(cc1)N(C(=O)C2CC#N)C)C
CACTVS 3.370CN1C(=O)[CH](CC#N)c2cc(NC(C)=O)ccc12
OpenEye OEToolkits 1.7.6CC(=O)Nc1ccc2c(c1)C(C(=O)N2C)CC#N

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SMILES CANONICAL

CACTVS 3.370CN1C(=O)[C@H](CC#N)c2cc(NC(C)=O)ccc12
OpenEye OEToolkits 1.7.6CC(=O)Nc1ccc2c(c1)[C@H](C(=O)N2C)CC#N

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InChI

InChI 1.03InChI=1S/C13H13N3O2/c1-8(17)15-9-3-4-12-11(7-9)10(5-6-14)13(18)16(12)2/h3-4,7,10H,5H2,1-2H3,(H,15,17)/t10-/m1/s1

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InChIKey

InChI 1.03PFJVUECMVVMLTI-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl]acetamide
OpenEye OEToolkits 1.7.6N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxidanylidene-3H-indol-5-yl]ethanamide

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PDB entries

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PDB-4gr9:
Synthesis of novel MT3 receptor ligands via unusual Knoevenagel condensation

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