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BioLiP

PDB CCD ID: G3Z
Number of entries in BioLiP: 1
Chemical formula: C22 H20 N6 O
InChI: InChI=1S/C22H20N6O/c1-2-25-22(29)28-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)27-16-4-3-9-24-13-16/h3-14,27H,2H2,1H3,(H2,25,26,28,29)
InChIKey: PUJSFHKEPIXRAF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc2c(ccc(c2cn1)Nc3cccnc3)c4ccncc4
CACTVS 3.385CCNC(=O)Nc1cc2c(ccc(Nc3cccnc3)c2cn1)c4ccncc4
Name:1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
ChEMBL: CHEMBL4074808
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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