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BioLiP

PDB CCD ID: QD9
Number of entries in BioLiP: 2
Chemical formula: C25 H23 Cl N4 O
InChI: InChI=1S/C25H23ClN4O/c1-29(2)22-10-11-24(28-16-22)30(17-18-6-5-8-21(26)12-18)25(31)13-20-15-27-14-19-7-3-4-9-23(19)20/h3-12,14-16H,13,17H2,1-2H3
InChIKey: UJFDJUBIAPUKQV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN(C)c1cnc(cc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cncc2ccccc21
CACTVS 3.385CN(C)c1ccc(nc1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34
OpenEye OEToolkits 2.0.7CN(C)c1ccc(nc1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4
Name:N-[(3-chlorophenyl)methyl]-N-[5-(dimethylamino)pyridin-2-yl]-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)(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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