SEQ2FUN

BioLiP

PDB CCD ID: 5NN
Number of entries in BioLiP: 2
Chemical formula: C15 H12 N2 O
InChI: InChI=1S/C15H12N2O/c16-13-8-4-7-11-12(13)9-14(17-15(11)18)10-5-2-1-3-6-10/h1-9H,16H2,(H,17,18)
InChIKey: RGSDXZQBZQATQJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c3cccc(c3C=C(c1ccccc1)N2)N
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2
CACTVS 3.385Nc1cccc2C(=O)NC(=Cc12)c3ccccc3
Name:5-AMINO-3-PHENYL-1,2-DIHYDROISOQUINOLIN-1-ONE
ChEMBL: CHEMBL2414043
ZINC: ZINC000096282484
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).