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BioLiP

PDB CCD ID: GUU
Number of entries in BioLiP: 1
Chemical formula: C19 H27 N5 O5 S
InChI: InChI=1S/C19H27N5O5S/c1-3-14-17(18(20)23-19(21)22-14)29-12-6-11-28-15-8-5-4-7-13(15)9-10-16(25)24-30(2,26)27/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,24,25)(H4,20,21,22,23)
InChIKey: OWLQKSDLILILFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S](C)(=O)=O
ACDLabs 12.01CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)NS(C)(=O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)NS(=O)(=O)C
Name:3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N-(methanesulfonyl)propanamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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