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BioLiP

PDB CCD ID: 32X
Number of entries in BioLiP: 5
Chemical formula: C9 H8 N2 O
InChI: InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3,5H,4,10H2
InChIKey: UMWAQUVIYVQOLI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2N=CCc1c2cccc1N
CACTVS 3.385Nc1cccc2C(=O)N=CCc12
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)N)CC=NC2=O
Name:5-aminoisoquinolin-1(4H)-one
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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