SEQ2FUN

BioLiP

PDB CCD ID: VEU
Number of entries in BioLiP: 2
Chemical formula: C24 H27 N5 O4
InChI: InChI=1S/C24H27N5O4/c1-14(2)33-20-16(19(30)25-17-5-4-8-29(21(17)31)15-6-7-15)9-28-10-18(26-22(28)27-20)24-11-23(3,12-24)32-13-24/h4-5,8-10,14-15H,6-7,11-13H2,1-3H3,(H,25,30)/t23-,24-
InChIKey: JJZLDWBCAMPSMG-RQNOJGIXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Oc1c(cn2cc(nc2n1)C34CC(C3)(OC4)C)C(=O)NC5=CC=CN(C5=O)C6CC6
CACTVS 3.385CC(C)Oc1nc2nc(cn2cc1C(=O)NC3=CC=CN(C4CC4)C3=O)C56COC(C)(C5)C6
ACDLabs 12.01O=C1N(C=CC=C1NC(=O)c1cn2cc(nc2nc1OC(C)C)C12CC(C)(C1)OC2)C1CC1
Name:~{N}-(1-cyclopropyl-2-oxidanylidene-pyridin-3-yl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-propan-2-yloxy-imidazo[1,2-a]pyrimidine-6-carboxamide
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).