SEQ2FUN

BioLiP

PDB CCD ID: A1AAC
Number of entries in BioLiP: 1
Chemical formula: C26 H24 N8 O2
InChI: InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)
InChIKey: SDEAXTCZPQIFQM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc5ccn6ncnc6c5
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Oc2ccn3c(c2)ncn3)Nc4c5cc(ccc5ncn4)NC6=NC(CO6)(C)C
ACDLabs 12.01CC1(C)N=C(Nc2cc3c(Nc4cc(C)c(Oc5cc6ncnn6cc5)cc4)ncnc3cc2)OC1
Name:Tucatinib;
N~6~-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-N~4~-(3-methyl-4-{[(4R)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]oxy}phenyl)quinazoline-4,6-diamine;
Tukysa;
ONT-380;
ARRY-380
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).