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BioLiP

PDB CCD ID: QH6
Number of entries in BioLiP: 2
Chemical formula: C17 H12 Cl F N2 O
InChI: InChI=1S/C17H12ClFN2O/c18-14-7-11(5-6-15(14)19)8-17(22)21-16-10-20-9-12-3-1-2-4-13(12)16/h1-7,9-10H,8H2,(H,21,22)
InChIKey: FVAXWBDMZWOKGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F
ACDLabs 12.01Fc1ccc(cc1Cl)CC(=O)Nc1cncc2ccccc21
Name:2-(3-chloro-4-fluorophenyl)-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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