SEQ2FUN

BioLiP

PDB CCD ID: JH9
Number of entries in BioLiP: 6
Chemical formula: C27 H27 F2 N2 O6 P
InChI: InChI=1S/C27H27F2N2O6P/c1-2-3-21-14-20(8-13-24(21)29)17-30-27(33)25(31-26(32)16-19-4-9-22(28)10-5-19)15-18-6-11-23(12-7-18)37-38(34,35)36/h2,4-14,25H,1,3,15-17H2,(H,30,33)(H,31,32)(H2,34,35,36)/t25-/m0/s1
InChIKey: YZWKPURPDOLTHG-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=CCc1cc(ccc1F)CNC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F
OpenEye OEToolkits 2.0.7C=CCc1cc(ccc1F)CNC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F
CACTVS 3.385O[P](O)(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)c(CC=C)c3)cc1
CACTVS 3.385O[P](O)(=O)Oc1ccc(C[CH](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)c(CC=C)c3)cc1
Name:[4-[(2~{S})-3-[(4-fluoranyl-3-prop-2-enyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-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).