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- ChemComp-45V: 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 45V
NameName: 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide

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Chemical information

Composition
Formula: C15H18N2O2 / Number of atoms: 37 / Formula weight: 258.316 / Formal charge: 0
Others

4y3n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 45V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y3N
History
Create componentFeb 10, 2015
Initial releaseFeb 17, 2016
External linksUniChem / ChemSpider / PubChem / 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(N(C)C)CC1c2ccccc2C=CN1C(=O)C
CACTVS 3.385CN(C)C(=O)C[CH]1N(C=Cc2ccccc12)C(C)=O
OpenEye OEToolkits 1.9.2CC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)C[C@@H]1N(C=Cc2ccccc12)C(C)=O
OpenEye OEToolkits 1.9.2CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C15H18N2O2/c1-11(18)17-9-8-12-6-4-5-7-13(12)14(17)10-15(19)16(2)3/h4-9,14H,10H2,1-3H3/t14-/m0/s1

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InChIKey

InChI 1.03FYMMJTVLNAKHEX-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide
OpenEye OEToolkits 1.9.22-[(1S)-2-ethanoyl-1H-isoquinolin-1-yl]-N,N-dimethyl-ethanamide

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PDB entries

Showing all 1 items

PDB-4y3n:
Endothiapepsin in complex with fragment 273

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