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BioLiP

PDB CCD ID: P29
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N9
InChI: InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)
InChIKey: IWUUKHQIKFHWIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)C#N
ACDLabs 10.04N#Cc4cnn1c4nc(nc1NCCc2cncn2)Nc3ccccc3
Name:4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
ChEMBL: CHEMBL389767
DrugBank: DB08345
ZINC: ZINC000016052401
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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