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BioLiP

PDB CCD ID: 5WW
Number of entries in BioLiP: 2
Chemical formula: C16 H14 N2 O2
InChI: InChI=1S/C16H14N2O2/c1-20-11-7-5-10(6-8-11)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)
InChIKey: MMTKUKSRLAPBPM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2
CACTVS 3.385COc1ccc(cc1)C2=Cc3c(N)cccc3C(=O)N2
ACDLabs 12.01O=C2c3cccc(c3C=C(c1ccc(OC)cc1)N2)N
Name:5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one
ChEMBL: CHEMBL2414045
ZINC: ZINC000096282482
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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