SEQ2FUN

BioLiP

PDB CCD ID: A1AVW
Number of entries in BioLiP: 1
Chemical formula: C25 H25 Cl F3 N5 O5 S2
InChI: InChI=1S/C25H25ClF3N5O5S2/c1-32(40(2,36)37)21-6-4-3-5-20(21)24(35)30-18-7-9-19(10-8-18)41(38,39)34-13-11-33(12-14-34)23-16-17(25(27,28)29)15-22(26)31-23/h3-10,15-16H,11-14H2,1-2H3,(H,30,35)
InChIKey: PUPVGVXYYARGHV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1)N1CCN(CC1)c1cc(cc(Cl)n1)C(F)(F)F
OpenEye OEToolkits 2.0.7CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4cc(cc(n4)Cl)C(F)(F)F)S(=O)(=O)C
CACTVS 3.385CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cc(cc(Cl)n4)C(F)(F)F)[S](C)(=O)=O
Name:N-(4-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}phenyl)-2-[(methanesulfonyl)(methyl)amino]benzamide
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).