SEQ2FUN

BioLiP

PDB CCD ID: A1H5J
Number of entries in BioLiP: 2
Chemical formula: C22 H22 F3 N3 O5 S2
InChI: InChI=1S/C22H22F3N3O5S2/c1-2-34(30,31)28-10-9-14-11-15(4-8-20(14)28)21(29)26-13-16-3-5-17(12-19(16)22(23,24)25)27-35(32,33)18-6-7-18/h3-5,8-12,18,27H,2,6-7,13H2,1H3,(H,26,29)
InChIKey: VXKRJNXILRHMQS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)n1ccc2cc(ccc12)C(=O)NCc3ccc(N[S](=O)(=O)C4CC4)cc3C(F)(F)F
OpenEye OEToolkits 2.0.7CCS(=O)(=O)n1ccc2c1ccc(c2)C(=O)NCc3ccc(cc3C(F)(F)F)NS(=O)(=O)C4CC4
Name:~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonyl-indole-5-carboxamide
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).