SEQ2FUN

BioLiP

PDB CCD ID: OF9
Number of entries in BioLiP: 1
Chemical formula: C28 H32 F4 N4 O4
InChI: InChI=1S/C28H32F4N4O4/c29-27(30)11-9-19(10-12-27)26(40)36-17-28(31,32)15-22(36)24(38)35-21(14-18-6-2-1-3-7-18)23(37)25(39)34-16-20-8-4-5-13-33-20/h1-8,13,19,21-23,37H,9-12,14-17H2,(H,34,39)(H,35,38)/t21-,22-,23+/m1/s1
InChIKey: QXLYQUMSFSBBGE-ZLNRFVROSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H]([C@@H](Cc1ccccc1)NC(=O)[C@H]2CC(F)(F)CN2C(=O)C3CCC(F)(F)CC3)C(=O)NCc4ccccn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(C(=O)NCc2ccccn2)O)NC(=O)C3CC(CN3C(=O)C4CCC(CC4)(F)F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H]([C@@H](C(=O)NCc2ccccn2)O)NC(=O)[C@H]3CC(CN3C(=O)C4CCC(CC4)(F)F)(F)F
CACTVS 3.385O[CH]([CH](Cc1ccccc1)NC(=O)[CH]2CC(F)(F)CN2C(=O)C3CCC(F)(F)CC3)C(=O)NCc4ccccn4
Name:(2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-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).