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BioLiP

PDB CCD ID: 860
Number of entries in BioLiP: 3
Chemical formula: C17 H13 Cl N2 O
InChI: InChI=1S/C17H13ClN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h1-8,10-11H,9H2,(H,20,21)
InChIKey: VFGOVUIYBMUVAD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl
ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2ccccc21
CACTVS 3.385Clc1cccc(CC(=O)Nc2cncc3ccccc23)c1
Name:2-(3-chlorophenyl)-N-(isoquinolin-4-yl)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).
  • 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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