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BioLiP

PDB CCD ID: QL3
Number of entries in BioLiP: 2
Chemical formula: C25 H21 Cl N4 O2
InChI: InChI=1S/C25H21ClN4O2/c1-17(31)29-24-10-9-22(15-28-24)30(16-18-5-4-7-21(26)11-18)25(32)12-20-14-27-13-19-6-2-3-8-23(19)20/h2-11,13-15H,12,16H2,1H3,(H,28,29,31)
InChIKey: LTNIKFLJOUNFAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C)Nc1ccc(cn1)N(Cc1cccc(Cl)c1)C(=O)Cc1cncc2ccccc21
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cn1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4
CACTVS 3.385CC(=O)Nc1ccc(cn1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34
Name:N-(6-acetamidopyridin-3-yl)-N-[(3-chlorophenyl)methyl]-2-(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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