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BioLiP

PDB CCD ID: 3D9
Number of entries in BioLiP: 1
Chemical formula: C17 H13 N5
InChI: InChI=1S/C17H13N5/c1-2-4-13(5-3-1)14-10-16-17(19-12-20-22(16)11-14)21-15-6-8-18-9-7-15/h1-12H,(H,18,19,20,21)
InChIKey: KOECVTWSFPGZJE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cc3c(ncnn3c2)Nc4ccncc4
CACTVS 3.385N(c1ccncc1)c2ncnn3cc(cc23)c4ccccc4
ACDLabs 12.01n1c(c2cc(cn2nc1)c3ccccc3)Nc4ccncc4
Name:6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
ChEMBL: CHEMBL3326742
ZINC: ZINC000098208428
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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