SEQ2FUN

BioLiP

PDB CCD ID: A1IFN
Number of entries in BioLiP: 1
Chemical formula: C19 H26 F3 N2 O6 P
InChI: InChI=1S/C19H26F3N2O6P/c1-10(2)9-14(31(28,29)30)17(26)24-15(11(3)4)18(27)23-13-7-5-12(6-8-13)16(25)19(20,21)22/h5-8,10-11,14-15H,9H2,1-4H3,(H,23,27)(H,24,26)(H2,28,29,30)/t14-,15+/m1/s1
InChIKey: GKDUMYHHGNKYPT-CABCVRRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)Nc1ccc(cc1)C(=O)C(F)(F)F)P(=O)(O)O
CACTVS 3.385CC(C)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)Nc1ccc(cc1)C(=O)C(F)(F)F)[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1)C(=O)C(F)(F)F)P(=O)(O)O
CACTVS 3.385CC(C)C[CH](C(=O)N[CH](C(C)C)C(=O)Nc1ccc(cc1)C(=O)C(F)(F)F)[P](O)(O)=O
Name:[(2~{R})-4-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[4-[2,2,2-tris(fluoranyl)ethanoyl]phenyl]amino]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]phosphonic acid
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).