SEQ2FUN

BioLiP

PDB CCD ID: JHR
Number of entries in BioLiP: 1
Chemical formula: C24 H23 F2 N2 O6 P
InChI: InChI=1S/C24H23F2N2O6P/c25-19-7-1-17(2-8-19)14-23(29)28-22(24(30)27-15-18-3-9-20(26)10-4-18)13-16-5-11-21(12-6-16)34-35(31,32)33/h1-12,22H,13-15H2,(H,27,30)(H,28,29)(H2,31,32,33)/t22-/m0/s1
InChIKey: BALOTWIQBQLNPP-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(C(=O)NCc2ccc(cc2)F)NC(=O)Cc3ccc(cc3)F)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)Oc1ccc(C[CH](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)cc3)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H](C(=O)NCc2ccc(cc2)F)NC(=O)Cc3ccc(cc3)F)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)cc3)cc1
Name:[4-[(2~{S})-2-[2-(4-fluorophenyl)ethanoylamino]-3-[(4-fluorophenyl)methylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
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).