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BioLiP

PDB CCD ID: ZOB
Number of entries in BioLiP: 1
Chemical formula: C22 H26 F2 N6 O5 S
InChI: InChI=1S/C22H26F2N6O5S/c1-5-35-20-10-14(2)27-22(29-20)30(8-9-33-3)36(31,32)18-6-7-19(28-21(18)34-4)26-11-15-16(23)12-25-13-17(15)24/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,26,28)
InChIKey: APXQLSSVLHYGGM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1cc(C)nc(n1)N(CCOC)[S](=O)(=O)c2ccc(NCc3c(F)cncc3F)nc2OC
ACDLabs 12.01O=S(=O)(N(CCOC)c1nc(C)cc(OCC)n1)c1ccc(NCc2c(F)cncc2F)nc1OC
OpenEye OEToolkits 2.0.7CCOc1cc(nc(n1)N(CCOC)S(=O)(=O)c2ccc(nc2OC)NCc3c(cncc3F)F)C
Name:6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-N-(4-ethoxy-6-methylpyrimidin-2-yl)-2-methoxy-N-(2-methoxyethyl)pyridine-3-sulfonamide
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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