data_FM7
# 
_chem_comp.id                                    FM7 
_chem_comp.name                                  "[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H20 Cl2 F3 N2 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-30 
_chem_comp.pdbx_modified_date                    2014-09-05 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        563.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FM7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3ZHZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
FM7 F1   F1   F  0 1 N N N 20.201 29.233 -12.764 -3.480 -4.261 1.390  F1   FM7 1  
FM7 C3   C3   C  0 1 N N N 20.664 20.359 -15.661 1.983  2.064  0.473  C3   FM7 2  
FM7 C30  C30  C  0 1 N N N 19.345 28.233 -12.857 -3.380 -3.540 0.196  C30  FM7 3  
FM7 F2   F2   F  0 1 N N N 18.138 28.661 -13.228 -2.156 -3.823 -0.419 F2   FM7 4  
FM7 F3   F3   F  0 1 N N N 19.270 27.665 -11.661 -4.426 -3.906 -0.659 F3   FM7 5  
FM7 C20  C20  C  0 1 Y N N 19.804 27.286 -13.936 -3.466 -2.065 0.491  C20  FM7 6  
FM7 C21  C21  C  0 1 Y N N 21.081 27.339 -14.505 -3.619 -1.628 1.794  C21  FM7 7  
FM7 C22  C22  C  0 1 Y N N 21.424 26.429 -15.518 -3.697 -0.275 2.069  C22  FM7 8  
FM7 C23  C23  C  0 1 Y N N 20.504 25.473 -15.968 -3.622 0.645  1.042  C23  FM7 9  
FM7 C19  C19  C  0 1 Y N N 18.901 26.335 -14.387 -3.384 -1.150 -0.540 C19  FM7 10 
FM7 C18  C18  C  0 1 Y N N 19.225 25.446 -15.401 -3.468 0.210  -0.268 C18  FM7 11 
FM7 N2   N2   N  0 1 N N N 18.307 24.525 -15.792 -3.391 1.139  -1.309 N2   FM7 12 
FM7 C13  C13  C  0 1 Y N N 18.319 23.974 -17.039 -3.338 2.498  -1.026 C13  FM7 13 
FM7 C14  C14  C  0 1 Y N N 18.729 24.724 -18.147 -4.406 3.323  -1.355 C14  FM7 14 
FM7 C15  C15  C  0 1 Y N N 18.735 24.148 -19.420 -4.351 4.672  -1.073 C15  FM7 15 
FM7 C16  C16  C  0 1 Y N N 18.295 22.834 -19.602 -3.233 5.215  -0.460 C16  FM7 16 
FM7 C17  C17  C  0 1 Y N N 17.864 22.098 -18.496 -2.164 4.414  -0.125 C17  FM7 17 
FM7 C12  C12  C  0 1 Y N N 17.867 22.668 -17.214 -2.207 3.044  -0.400 C12  FM7 18 
FM7 C4   C4   C  0 1 N N N 17.428 21.809 -16.038 -1.068 2.179  -0.039 C4   FM7 19 
FM7 O1   O1   O  0 1 N N N 16.275 21.577 -15.798 -0.771 1.238  -0.749 O1   FM7 20 
FM7 N1   N1   N  0 1 N N N 18.330 21.236 -15.245 -0.358 2.432  1.078  N1   FM7 21 
FM7 O2   O2   O  0 1 N N N 17.914 20.424 -14.156 -0.761 3.468  1.955  O2   FM7 22 
FM7 C2   C2   C  0 1 N N N 19.736 21.555 -15.530 0.832  1.635  1.385  C2   FM7 23 
FM7 C1   C1   C  0 1 N N S 21.280 20.230 -17.056 3.259  1.323  0.878  C1   FM7 24 
FM7 PA1  PA1  P  0 1 N N N 22.518 18.879 -17.169 4.657  1.926  -0.124 PA1  FM7 25 
FM7 OP3  OP3  O  0 1 N N N 23.916 19.236 -17.655 5.970  1.056  0.207  OP3  FM7 26 
FM7 OP2  OP2  O  0 1 N N N 21.919 18.010 -18.241 4.327  1.793  -1.561 OP2  FM7 27 
FM7 OP1  OP1  O  0 1 N N N 22.635 18.128 -15.854 4.937  3.474  0.221  OP1  FM7 28 
FM7 C6   C6   C  0 1 Y N N 21.830 21.411 -17.796 3.076  -0.155 0.647  C6   FM7 29 
FM7 C11  C11  C  0 1 Y N N 21.580 21.522 -19.153 3.478  -1.060 1.612  C11  FM7 30 
FM7 C10  C10  C  0 1 Y N N 22.067 22.565 -19.892 3.310  -2.416 1.402  C10  FM7 31 
FM7 C9   C9   C  0 1 Y N N 22.837 23.533 -19.274 2.741  -2.868 0.225  C9   FM7 32 
FM7 CL2  CL2  CL 0 0 N N N 23.460 24.863 -20.228 2.530  -4.571 -0.040 CL2  FM7 33 
FM7 C8   C8   C  0 1 Y N N 23.114 23.459 -17.904 2.338  -1.962 -0.741 C8   FM7 34 
FM7 CL1  CL1  CL 0 0 N N N 24.114 24.742 -17.183 1.623  -2.527 -2.218 CL1  FM7 35 
FM7 C7   C7   C  0 1 Y N N 22.604 22.382 -17.141 2.502  -0.605 -0.527 C7   FM7 36 
FM7 H31C H31C H  0 0 N N N 21.477 20.464 -14.927 1.736  1.824  -0.561 H31C FM7 37 
FM7 H32C H32C H  0 0 N N N 20.091 19.445 -15.445 2.141  3.138  0.569  H32C FM7 38 
FM7 H21C H21C H  0 0 N N N 20.112 22.188 -14.713 0.614  0.579  1.222  H21C FM7 39 
FM7 H22C H22C H  0 0 N N N 19.771 22.117 -16.475 1.116  1.791  2.426  H22C FM7 40 
FM7 H1   H1   H  0 1 N N N 20.463 19.852 -17.688 3.464  1.503  1.933  H1   FM7 41 
FM7 H21  H21  H  0 1 N N N 21.797 28.074 -14.168 -3.679 -2.346 2.599  H21  FM7 42 
FM7 H19  H19  H  0 1 N N N 17.920 26.285 -13.937 -3.260 -1.491 -1.558 H19  FM7 43 
FM7 H22  H22  H  0 1 N N N 22.410 26.467 -15.956 -3.817 0.062  3.088  H22  FM7 44 
FM7 H23  H23  H  0 1 N N N 20.777 24.769 -16.740 -3.684 1.702  1.258  H23  FM7 45 
FM7 H2   H2   H  0 1 N N N 17.599 24.242 -15.145 -3.375 0.835  -2.230 H2   FM7 46 
FM7 H14  H14  H  0 1 N N N 19.041 25.750 -18.018 -5.281 2.907  -1.834 H14  FM7 47 
FM7 H15  H15  H  0 1 N N N 19.081 24.721 -20.267 -5.184 5.309  -1.331 H15  FM7 48 
FM7 H16  H16  H  0 1 N N N 18.288 22.392 -20.588 -3.200 6.273  -0.243 H16  FM7 49 
FM7 H17  H17  H  0 1 N N N 17.525 21.081 -18.629 -1.295 4.842  0.352  H17  FM7 50 
FM7 HA   HA   H  0 1 N N N 16.965 20.380 -14.137 -0.190 3.574  2.728  HA   FM7 51 
FM7 HP3  HP3  H  0 1 N N N 24.070 18.832 -18.501 5.873  0.112  0.023  HP3  FM7 52 
FM7 HP1  HP1  H  0 1 N N N 22.304 17.244 -15.963 4.164  4.046  0.118  HP1  FM7 53 
FM7 H11  H11  H  0 1 N N N 20.984 20.765 -19.641 3.922  -0.707 2.531  H11  FM7 54 
FM7 H7   H7   H  0 1 N N N 22.805 22.309 -16.082 2.185  0.103  -1.278 H7   FM7 55 
FM7 H10  H10  H  0 1 N N N 21.852 22.632 -20.948 3.625  -3.122 2.156  H10  FM7 56 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
FM7 F1  C30  SING N N 1  
FM7 C3  C2   SING N N 2  
FM7 C3  C1   SING N N 3  
FM7 C30 F2   SING N N 4  
FM7 C30 F3   SING N N 5  
FM7 C30 C20  SING N N 6  
FM7 C20 C21  SING Y N 7  
FM7 C20 C19  DOUB Y N 8  
FM7 C21 C22  DOUB Y N 9  
FM7 C22 C23  SING Y N 10 
FM7 C23 C18  DOUB Y N 11 
FM7 C19 C18  SING Y N 12 
FM7 C18 N2   SING N N 13 
FM7 N2  C13  SING N N 14 
FM7 C13 C14  SING Y N 15 
FM7 C13 C12  DOUB Y N 16 
FM7 C14 C15  DOUB Y N 17 
FM7 C15 C16  SING Y N 18 
FM7 C16 C17  DOUB Y N 19 
FM7 C17 C12  SING Y N 20 
FM7 C12 C4   SING N N 21 
FM7 C4  O1   DOUB N N 22 
FM7 C4  N1   SING N N 23 
FM7 N1  O2   SING N N 24 
FM7 N1  C2   SING N N 25 
FM7 C1  PA1  SING N N 26 
FM7 C1  C6   SING N N 27 
FM7 PA1 OP3  SING N N 28 
FM7 PA1 OP2  DOUB N N 29 
FM7 PA1 OP1  SING N N 30 
FM7 C6  C11  SING Y N 31 
FM7 C6  C7   DOUB Y N 32 
FM7 C11 C10  DOUB Y N 33 
FM7 C10 C9   SING Y N 34 
FM7 C9  CL2  SING N N 35 
FM7 C9  C8   DOUB Y N 36 
FM7 C8  CL1  SING N N 37 
FM7 C8  C7   SING Y N 38 
FM7 C3  H31C SING N N 39 
FM7 C3  H32C SING N N 40 
FM7 C2  H21C SING N N 41 
FM7 C2  H22C SING N N 42 
FM7 C1  H1   SING N N 43 
FM7 C21 H21  SING N N 44 
FM7 C19 H19  SING N N 45 
FM7 C22 H22  SING N N 46 
FM7 C23 H23  SING N N 47 
FM7 N2  H2   SING N N 48 
FM7 C14 H14  SING N N 49 
FM7 C15 H15  SING N N 50 
FM7 C16 H16  SING N N 51 
FM7 C17 H17  SING N N 52 
FM7 O2  HA   SING N N 53 
FM7 OP3 HP3  SING N N 54 
FM7 OP1 HP1  SING N N 55 
FM7 C11 H11  SING N N 56 
FM7 C7  H7   SING N N 57 
FM7 C10 H10  SING N N 58 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
FM7 SMILES           ACDLabs              12.01 "Clc1ccc(cc1Cl)C(CCN(O)C(=O)c3ccccc3Nc2cc(ccc2)C(F)(F)F)P(=O)(O)O"                                                                                                                             
FM7 InChI            InChI                1.03  "InChI=1S/C23H20Cl2F3N2O5P/c24-18-9-8-14(12-19(18)25)21(36(33,34)35)10-11-30(32)22(31)17-6-1-2-7-20(17)29-16-5-3-4-15(13-16)23(26,27)28/h1-9,12-13,21,29,32H,10-11H2,(H2,33,34,35)/t21-/m0/s1" 
FM7 InChIKey         InChI                1.03  UCTDTGFTTGTERG-NRFANRHFSA-N                                                                                                                                                                    
FM7 SMILES_CANONICAL CACTVS               3.385 "ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Nc3cccc(c3)C(F)(F)F"                                                                                                                    
FM7 SMILES           CACTVS               3.385 "ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Nc3cccc(c3)C(F)(F)F"                                                                                                                      
FM7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C(=O)N(CC[C@@H](c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O)Nc3cccc(c3)C(F)(F)F"                                                                                                                  
FM7 SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C(=O)N(CCC(c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O)Nc3cccc(c3)C(F)(F)F"                                                                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
FM7 "SYSTEMATIC NAME" ACDLabs              12.01 "{(1S)-1-(3,4-dichlorophenyl)-3-[hydroxy(2-{[3-(trifluoromethyl)phenyl]amino}benzoyl)amino]propyl}phosphonic acid"           
FM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]phosphonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FM7 "Create component"  2012-12-30 EBI  
FM7 "Initial release"   2013-10-09 RCSB 
FM7 "Modify descriptor" 2014-09-05 RCSB 
# 
