SEQ2FUN

BioLiP

PDB CCD ID: DQI
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N4 O5
InChI: InChI=1S/C23H26N4O5/c1-30-17-8-4-7-16(14-17)20-21(22(24)27-23(25)26-20)32-13-5-12-31-18-9-3-2-6-15(18)10-11-19(28)29/h2-4,6-9,14H,5,10-13H2,1H3,(H,28,29)(H4,24,25,26,27)
InChIKey: LYDZODFPQMXUEX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Nc1nc(c2cc(OC)ccc2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
CACTVS 3.385COc1cccc(c1)c2nc(N)nc(N)c2OCCCOc3ccccc3CCC(O)=O
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O
Name:3-[2-(3-{[(6M)-2,4-diamino-6-(3-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic 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).