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BioLiP

PDB CCD ID: H4K
Number of entries in BioLiP: 1
Chemical formula: C15 H10 N6 O
InChI: InChI=1S/C15H10N6O/c16-6-12-8-19-14(9-17-12)21-15(22)20-13-5-10-3-1-2-4-11(10)7-18-13/h1-5,7-9H,(H2,18,19,20,21,22)
InChIKey: GFPBJOCJVKFSBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C(Nc1cnc(cn1)C#N)Nc2cc3ccccc3cn2
OpenEye OEToolkits 1.7.6c1ccc2cnc(cc2c1)NC(=O)Nc3cnc(cn3)C#N
ACDLabs 12.01O=C(Nc1ncc(nc1)C#N)Nc2ncc3c(c2)cccc3
Name:1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea
ChEMBL: CHEMBL540497
ZINC: ZINC000042989022
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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