SEQ2FUN

BioLiP

PDB CCD ID: GXC
Number of entries in BioLiP: 1
Chemical formula: C19 H27 N5 O5 S
InChI: InChI=1S/C19H27N5O5S/c1-3-15-17(18(20)23-19(21)22-15)29-11-6-10-28-16-8-5-4-7-14(16)9-12-30(26,27)24-13(2)25/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,24,25)(H4,20,21,22,23)
InChIKey: PGOILUWYBOCROS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCS(=O)(=O)NC(=O)C
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[S](=O)(=O)NC(C)=O
ACDLabs 12.01CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCS(=O)(=O)NC(C)=O
Name:N-[2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)ethanesulfonyl]acetamide
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).