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BioLiP

PDB CCD ID: QF9
Number of entries in BioLiP: 1
Chemical formula: C18 H12 Cl N3 O
InChI: InChI=1S/C18H12ClN3O/c19-15-6-12(5-13(7-15)9-20)8-18(23)22-17-11-21-10-14-3-1-2-4-16(14)17/h1-7,10-11H,8H2,(H,22,23)
InChIKey: RIBHDGSWGQEONR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc1cc(cc(Cl)c1)CC(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C#N
CACTVS 3.385Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)C#N
Name:2-(3-chloro-5-cyanophenyl)-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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