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BioLiP

PDB CCD ID: QEX
Number of entries in BioLiP: 2
Chemical formula: C18 H16 N2 O
InChI: InChI=1S/C18H16N2O/c1-13-5-4-6-14(9-13)10-18(21)20-17-12-19-11-15-7-2-3-8-16(15)17/h2-9,11-12H,10H2,1H3,(H,20,21)
InChIKey: VGTLCIFBGULFDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)CC(=O)Nc2cncc3c2cccc3
ACDLabs 12.01Cc1cccc(c1)CC(=O)Nc1cncc2ccccc21
Name:N-(isoquinolin-4-yl)-2-(3-methylphenyl)acetamide
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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