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BioLiP Library

PDB CCD ID: 92R
Number of entries in BioLiP: 8
Chemical formula: C19 H20 N2 O2
InChI: InChI=1S/C19H20N2O2/c1-21(2)12-13-7-9-14(10-8-13)17-11-16-15(19(22)20-17)5-4-6-18(16)23-3/h4-11H,12H2,1-3H3,(H,20,22)
InChIKey: GXNFWDRMXAHNFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)C2=Cc3c(cccc3OC)C(=O)N2
ACDLabs 12.01O=C2c3cccc(OC)c3C=C(c1ccc(cc1)CN(C)C)N2
CACTVS 3.385COc1cccc2C(=O)NC(=Cc12)c3ccc(CN(C)C)cc3
Name:3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2H)-one
ChEMBL: CHEMBL3764757
ZINC: ZINC000263620488
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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