SEQ2FUN

BioLiP

PDB CCD ID: WRX
Number of entries in BioLiP: 3
Chemical formula: C28 H30 F2 N4 O4 S
InChI: InChI=1S/C28H30F2N4O4S/c29-23-10-6-20(7-11-23)16-25(27(35)32-18-22-4-3-14-31-17-22)33-28(36)26-5-1-2-15-34(26)39(37,38)19-21-8-12-24(30)13-9-21/h3-4,6-14,17,25-26H,1-2,5,15-16,18-19H2,(H,32,35)(H,33,36)/t25-,26-/m0/s1
InChIKey: FCUDWGSHVIZNIL-UIOOFZCWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1
CACTVS 3.385Fc1ccc(C[CH](NC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1
OpenEye OEToolkits 2.0.7c1cc(cnc1)CNC(=O)C(Cc2ccc(cc2)F)NC(=O)C3CCCCN3S(=O)(=O)Cc4ccc(cc4)F
OpenEye OEToolkits 2.0.7c1cc(cnc1)CNC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H]3CCCCN3S(=O)(=O)Cc4ccc(cc4)F
Name:(2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-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).