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- ChemComp-84N: (5S)-5-[(1H-indol-3-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 84N
NameName: (5S)-5-[(1H-indol-3-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one

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Chemical information

Composition
Formula: C14H14N2O2 / Number of atoms: 32 / Formula weight: 242.273 / Formal charge: 0
Others

7s19

Type: non-polymer / PDB classification: HETAIN / Three letter code: 84N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7S19
History
Create componentSep 3, 2021
Initial releaseMar 2, 2022
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=C1C=C(OC)C(Cc2c[NH]c3ccccc23)N1
CACTVS 3.385COC1=CC(=O)N[CH]1Cc2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.7COC1=CC(=O)NC1Cc2c[nH]c3c2cccc3

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SMILES CANONICAL

CACTVS 3.385COC1=CC(=O)N[C@H]1Cc2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.7COC1=CC(=O)N[C@H]1Cc2c[nH]c3c2cccc3

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InChI

InChI 1.03InChI=1S/C14H14N2O2/c1-18-13-7-14(17)16-12(13)6-9-8-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,17)/t12-/m0/s1

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InChIKey

InChI 1.03FDYXNJYFJLRJDR-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-5-[(1H-indol-3-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one
OpenEye OEToolkits 2.0.7(2~{S})-2-(1~{H}-indol-3-ylmethyl)-3-methoxy-1,2-dihydropyrrol-5-one

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