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BioLiP

PDB CCD ID: 3DN
Number of entries in BioLiP: 1
Chemical formula: C24 H29 N3 O
InChI: InChI=1S/C24H29N3O/c1-17-5-4-6-21-22(17)15-23(25-24(21)28)19-9-7-18(8-10-19)16-27-13-11-20(12-14-27)26(2)3/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,28)
InChIKey: ZAVBKFISCRSHAT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)C1CCN(CC1)Cc2ccc(cc2)C3=Cc4c(C)cccc4C(=O)N3
ACDLabs 12.01O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCC(N(C)C)CC3)C
OpenEye OEToolkits 1.7.6Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCC(CC4)N(C)C
Name:3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one
ChEMBL: CHEMBL3765269
ZINC: ZINC000204944239
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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