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BioLiP

PDB CCD ID: OIX
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N2 O3
InChI: InChI=1S/C19H18N2O3/c1-23-17-8-4-5-9-18(17)24-11-10-21-19(22)16-13-20-12-14-6-2-3-7-15(14)16/h2-9,12-13H,10-11H2,1H3,(H,21,22)
InChIKey: SWRAJWUUCVFLBR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1ccccc1OCCNC(=O)c1cncc2ccccc21
OpenEye OEToolkits 2.0.7COc1ccccc1OCCNC(=O)c2cncc3c2cccc3
CACTVS 3.385COc1ccccc1OCCNC(=O)c2cncc3ccccc23
Name:N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
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).
  • 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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