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BioLiP

PDB CCD ID: GYI
Number of entries in BioLiP: 1
Chemical formula: C21 H31 N5 O5 S
InChI: InChI=1S/C21H31N5O5S/c1-4-16-19(20(22)25-21(23)24-16)31-13-7-12-30-17-9-6-5-8-15(17)10-11-18(27)26-32(28,29)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,26,27)(H4,22,23,24,25)
InChIKey: QXPZUWQEJRSGQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S](=O)(=O)C(C)C
ACDLabs 12.01CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)NS(=O)(=O)C(C)C
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)NS(=O)(=O)C(C)C
Name:3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N-(propane-2-sulfonyl)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).
  • 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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