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BioLiP

PDB CCD ID: 3DC
Number of entries in BioLiP: 1
Chemical formula: C14 H11 N7
InChI: InChI=1S/C14H11N7/c1-3-15-4-2-12(1)20-14-13-5-10(11-6-17-18-7-11)8-21(13)19-9-16-14/h1-9H,(H,17,18)(H,15,16,19,20)
InChIKey: KFPMWFGUHKKDSW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385[nH]1cc(cn1)c2cn3ncnc(Nc4ccncc4)c3c2
ACDLabs 12.01n3n2cc(c1cnnc1)cc2c(nc3)Nc4ccncc4
OpenEye OEToolkits 1.9.2c1cnccc1Nc2c3cc(cn3ncn2)c4c[nH]nc4
Name:6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
ZINC: ZINC000098208429
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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