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BioLiP Library

PDB CCD ID: NGJ
Number of entries in BioLiP: 2
Chemical formula: C11 H12 N2 O
InChI: InChI=1S/C11H12N2O/c1-2-7-6-9-8(11(14)13-7)4-3-5-10(9)12/h3-6H,2,12H2,1H3,(H,13,14)
InChIKey: RCAAJXYONDUGJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1c2cccc(c2C=C(N1)CC)N
CACTVS 3.385CCC1=Cc2c(N)cccc2C(=O)N1
OpenEye OEToolkits 1.7.6CCC1=Cc2c(cccc2N)C(=O)N1
Name:5-amino-3-ethylisoquinolin-1(2H)-one
ChEMBL: CHEMBL2414051
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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