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BioLiP

PDB CCD ID: UGG
Number of entries in BioLiP: 1
Chemical formula: C17 H14 N2 O
InChI: InChI=1S/C17H14N2O/c20-17(19-15-7-2-1-3-8-15)10-14-12-18-11-13-6-4-5-9-16(13)14/h1-9,11-12H,10H2,(H,19,20)
InChIKey: XBRJTBLYIAYTOZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Cc1cncc2ccccc12)Nc3ccccc3
ACDLabs 12.01N(c1ccccc1)C(=O)Cc2c3c(cnc2)cccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)Cc2cncc3c2cccc3
Name:2-(isoquinolin-4-yl)-N-phenylacetamide
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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