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BioLiP

PDB CCD ID: 0O5
Number of entries in BioLiP: 4
Chemical formula: C23 H25 N3 O2
InChI: InChI=1S/C23H25N3O2/c1-17-16-20-4-2-3-5-21(20)22(25-17)18-6-8-19(9-7-18)23(27)24-10-11-26-12-14-28-15-13-26/h2-9,16H,10-15H2,1H3,(H,24,27)
InChIKey: TUUADNJAZQZKLA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCN1CCOCC1)c4ccc(c3nc(cc2c3cccc2)C)cc4
CACTVS 3.370
OpenEye OEToolkits 1.7.6		Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCCN4CCOCC4
Name:4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
ChEMBL: CHEMBL2035653
ZINC: ZINC000084724781
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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