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BioLiP

PDB CCD ID: G1O
Number of entries in BioLiP: 2
Chemical formula: C10 H10 N2 O
InChI: InChI=1S/C10H10N2O/c1-6-5-12-10(13)7-3-2-4-8(11)9(6)7/h2-5H,11H2,1H3,(H,12,13)
InChIKey: HIQZHQXXBMHINP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CNC(=O)c2cccc(N)c12
ACDLabs 12.01O=C1c2cccc(c2C(=CN1)C)N
OpenEye OEToolkits 1.7.6CC1=CNC(=O)c2c1c(ccc2)N
Name:5-amino-4-methylisoquinolin-1(2H)-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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