SEQ2FUN

BioLiP

PDB CCD ID: A1B7H
Number of entries in BioLiP: 1
Chemical formula: C20 H25 F3 N4 O3 S
InChI: InChI=1S/C20H25F3N4O3S/c1-12-10-14(31(29,30)24-3)4-5-16(12)26-18-25-11-15(20(21,22)23)17(27-18)13-6-8-19(2,28)9-7-13/h4-5,10-11,13,24,28H,6-9H2,1-3H3,(H,25,26,27)/t13-,19+
InChIKey: GLZXEFWSDKMSRD-XVDXERDNSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CNS(=O)(=O)c1ccc(Nc2nc(c(cn2)C(F)(F)F)C2CCC(C)(O)CC2)c(C)c1
OpenEye OEToolkits 3.1.0.0Cc1cc(ccc1Nc2ncc(c(n2)C3CCC(CC3)(C)O)C(F)(F)F)S(=O)(=O)NC
CACTVS 3.385CN[S](=O)(=O)c1ccc(Nc2ncc(c(n2)[CH]3CC[C](C)(O)CC3)C(F)(F)F)c(C)c1
CACTVS 3.385CN[S](=O)(=O)c1ccc(Nc2ncc(c(n2)[C@H]3CC[C@@](C)(O)CC3)C(F)(F)F)c(C)c1
Name:4-({4-[(1s,4s)-4-hydroxy-4-methylcyclohexyl]-5-(trifluoromethyl)pyrimidin-2-yl}amino)-N,3-dimethylbenzene-1-sulfonamide
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).