SEQ2FUN

BioLiP

PDB CCD ID: 85S
Number of entries in BioLiP: 2
Chemical formula: C26 H30 N8 O2
InChI: InChI=1S/C26H30N8O2/c1-18(35)31-9-11-32(12-10-31)21-4-2-3-19(15-21)24-16-22(25-26(27)28-17-30-34(24)25)23-5-8-29-33(23)20-6-13-36-14-7-20/h2-5,8,15-17,20H,6-7,9-14H2,1H3,(H2,27,28,30)
InChIKey: BYWWTRGEAVDHNY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5C6CCOCC6
ACDLabs 12.01c14c(ncnn1c(c2cc(ccc2)N3CCN(C(=O)C)CC3)cc4c6n(C5CCOCC5)ncc6)N
CACTVS 3.385CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4ccnn4C5CCOCC5)c6n3ncnc6N
Name:1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one
ChEMBL: CHEMBL4071580
ZINC: ZINC000584905352
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).