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BioLiP

PDB CCD ID: LGV
Number of entries in BioLiP: 1
Chemical formula: C19 H17 F N8 O
InChI: InChI=1S/C19H17FN8O/c20-15-6-5-12(9-21-15)19(29)22-10-17-24-18(14-2-1-7-28(14)27-17)23-16-8-13(25-26-16)11-3-4-11/h1-2,5-9,11H,3-4,10H2,(H,22,29)(H2,23,24,25,26,27)
InChIKey: FQECDJFBKXFTIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ncc(cc1)C(=O)NCc3nn2c(ccc2)c(n3)Nc4cc(nn4)C5CC5
OpenEye OEToolkits 1.7.0c1cc2c(nc(nn2c1)CNC(=O)c3ccc(nc3)F)Nc4cc(n[nH]4)C5CC5
CACTVS 3.370Fc1ccc(cn1)C(=O)NCc2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2
Name:N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide
ChEMBL: CHEMBL1222855
ZINC: ZINC000058591398
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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