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BioLiP

PDB CCD ID: DU5
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N4 O
InChI: InChI=1S/C23H26N4O/c28-23(20-8-2-1-3-9-20)25-12-6-14-26-15-17-27(18-16-26)22-21-10-5-4-7-19(21)11-13-24-22/h1-5,7-11,13H,6,12,14-18H2,(H,25,28)
InChIKey: FJTUELRAUXXLBI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)NCCCN2CCN(CC2)c3c4ccccc4ccn3
CACTVS 3.385O=C(NCCCN1CCN(CC1)c2nccc3ccccc23)c4ccccc4
Name:~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide
ChEMBL: CHEMBL4544573
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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