SEQ2FUN

BioLiP

PDB CCD ID: A1EY6
Number of entries in BioLiP: 1
Chemical formula: C24 H24 F N3 O2 S
InChI: InChI=1S/C24H24FN3O2S/c25-20-5-2-1-4-19(20)16-7-9-17(10-8-16)23(21-6-3-13-31-21)28-22(29)15-27-24(30)18-11-12-26-14-18/h1-10,13,18,23,26H,11-12,14-15H2,(H,27,30)(H,28,29)/t18-,23-/m1/s1
InChIKey: ZBHGBRUXINJSFI-WZONZLPQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccccc1c2ccc(cc2)[CH](NC(=O)CNC(=O)[CH]3CCNC3)c4sccc4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccc(cc2)[C@H](c3cccs3)NC(=O)CNC(=O)[C@@H]4CCNC4)F
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccc(cc2)C(c3cccs3)NC(=O)CNC(=O)C4CCNC4)F
CACTVS 3.385Fc1ccccc1c2ccc(cc2)[C@@H](NC(=O)CNC(=O)[C@@H]3CCNC3)c4sccc4
Name:(3~{R})-~{N}-[2-[[(~{R})-[4-(2-fluorophenyl)phenyl]-thiophen-2-yl-methyl]amino]-2-oxidanylidene-ethyl]pyrrolidine-3-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).