SEQ2FUN

BioLiP

PDB CCD ID: A1L3Y
Number of entries in BioLiP: 0
Chemical formula: C22 H32 N6 O7
InChI: InChI=1S/C22H32N6O7/c23-4-7-31-10-12-33-13-11-32-9-6-25-19(29)15-28-14-18-21(27-22(28)30)26-20-16(34-8-5-24)2-1-3-17(20)35-18/h1-3,14H,4-13,15,23-24H2,(H,25,29)(H,26,27,30)
InChIKey: IOPVLKFMUHLRKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)OCCN)NC3=NC(=O)N(C=C3O2)CC(=O)NCCOCCOCCOCCN
CACTVS 3.385NCCOCCOCCOCCNC(=O)CN1C=C2Oc3cccc(OCCN)c3NC2=NC1=O
Name:~{N}-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethyl]-2-[9-(2-azanylethoxy)-2-oxidanylidene-10~{H}-pyrimido[5,4-b][1,4]benzoxazin-3-yl]ethanamide
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).