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BioLiP

PDB CCD ID: 45V
Number of entries in BioLiP: 1
Chemical formula: C15 H18 N2 O2
InChI: InChI=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
InChIKey: FYMMJTVLNAKHEX-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
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
OpenEye OEToolkits 1.9.2CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N(C)C
CACTVS 3.385CN(C)C(=O)C[C@@H]1N(C=Cc2ccccc12)C(C)=O
ACDLabs 12.01O=C(N(C)C)CC1c2ccccc2C=CN1C(=O)C
Name:2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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