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BioLiP

PDB CCD ID: 9JG
Number of entries in BioLiP: 1
Chemical formula: C22 H21 N5 O3
InChI: InChI=1S/C22H21N5O3/c1-3-11-30-22(29)26-13-16-5-6-17(15-7-9-23-10-8-15)18-12-20(25-14-19(16)18)27-21(28)24-4-2/h1,5-10,12,14H,4,11,13H2,2H3,(H,26,29)(H2,24,25,27,28)
InChIKey: BRRCVBAIWLLLPK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc2c(ccc(c2cn1)CNC(=O)OCC#C)c3ccncc3
CACTVS 3.385CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3
Name:prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate
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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