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BioLiP

PDB CCD ID: 5I4
Number of entries in BioLiP: 2
Chemical formula: C23 H19 F3 N6 O3 S2
InChI: InChI=1S/C23H19F3N6O3S2/c24-12-4-5-14(25)18(10-12)37(33,34)32-15-3-1-2-13(19(15)26)20-21(16-6-7-29-23(27)30-16)36-22(31-20)17-11-35-9-8-28-17/h1-7,10,17,28,32H,8-9,11H2,(H2,27,29,30)/t17-/m0/s1
InChIKey: SQCVSCOLOVRLEJ-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)F)F)c3c(sc(n3)C4COCCN4)c5ccnc(n5)N
CACTVS 3.385Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[CH]5COCCN5
CACTVS 3.385Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[C@@H]5COCCN5
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)F)F)c3c(sc(n3)[C@@H]4COCCN4)c5ccnc(n5)N
Name:~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
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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