SEQ2FUN

BioLiP

PDB CCD ID: A1LZS
Number of entries in BioLiP: 2
Chemical formula: C23 H26 N4 O4
InChI: InChI=1S/C23H26N4O4/c1-2-19-20(21(24)27-23(25)26-19)31-14-4-3-13-30-18-11-9-16(10-12-18)15-5-7-17(8-6-15)22(28)29/h5-12H,2-4,13-14H2,1H3,(H,28,29)(H4,24,25,26,27)
InChIKey: BZWMZSPIVLREMK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCCOc2ccc(cc2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCCOc2ccc(cc2)c3ccc(cc3)C(=O)O
Name:4-[4-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]benzoic acid
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).