data_34F
# 
_chem_comp.id                                    34F 
_chem_comp.name                                  "(1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PROPYL}PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 Cl2 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-12-08 
_chem_comp.pdbx_modified_date                    2011-06-24 
_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                        328.086 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     34F 
_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        ? 
_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 
34F C1  C1  C  0 1 N N N 40.434 10.112 24.900 3.388  -2.608 0.659  C1  34F 1  
34F N1  N1  N  0 1 N N N 41.538 10.011 25.520 3.297  -1.987 -0.533 N1  34F 2  
34F O1  O1  O  0 1 N N N 39.389 9.666  25.362 4.373  -3.262 0.929  O1  34F 3  
34F CL1 CL1 CL 0 0 N N N 44.717 12.228 20.094 -3.897 -0.383 -1.728 CL1 34F 4  
34F C2  C2  C  0 1 N N N 42.753 10.611 24.974 2.106  -1.198 -0.859 C2  34F 5  
34F O2  O2  O  0 1 N N N 41.611 9.339  26.731 4.352  -2.098 -1.471 O2  34F 6  
34F CL2 CL2 CL 0 0 N N N 41.748 11.798 18.752 -4.186 -1.580 1.141  CL2 34F 7  
34F C3  C3  C  0 1 N N N 43.786 9.493  24.761 2.148  0.127  -0.095 C3  34F 8  
34F C4  C4  C  0 1 N N S 43.423 8.531  23.637 0.974  1.005  -0.531 C4  34F 9  
34F C6  C6  C  0 1 Y N N 43.048 9.338  22.417 -0.320 0.357  -0.113 C6  34F 10 
34F C7  C7  C  0 1 Y N N 43.932 10.284 21.869 -1.379 0.293  -0.999 C7  34F 11 
34F C8  C8  C  0 1 Y N N 43.546 11.039 20.756 -2.567 -0.303 -0.615 C8  34F 12 
34F C9  C9  C  0 1 Y N N 42.269 10.853 20.187 -2.695 -0.833 0.657  C9  34F 13 
34F C10 C10 C  0 1 Y N N 41.379 9.913  20.736 -1.635 -0.767 1.543  C10 34F 14 
34F C11 C11 C  0 1 Y N N 41.770 9.161  21.851 -0.447 -0.177 1.156  C11 34F 15 
34F PA1 PA1 P  0 1 N N N 44.586 7.432  23.359 1.115  2.644  0.255  PA1 34F 16 
34F OP1 OP1 O  0 1 N N N 43.964 6.487  22.359 2.431  3.391  -0.295 OP1 34F 17 
34F OP2 OP2 O  0 1 N N N 44.839 6.795  24.706 -0.187 3.522  -0.098 OP2 34F 18 
34F OP3 OP3 O  0 1 N N N 45.792 8.141  22.810 1.218  2.480  1.722  OP3 34F 19 
34F H1  H1  H  0 1 N N N 40.415 10.604 23.939 2.585  -2.520 1.377  H1  34F 20 
34F H2  H2  H  0 1 N N N 42.530 11.102 24.015 2.085  -0.999 -1.930 H2  34F 21 
34F H2A H2A H  0 1 N N N 43.149 11.366 25.669 1.213  -1.753 -0.574 H2A 34F 22 
34F HO2 HO2 H  0 1 N N N 41.628 8.402  26.573 4.196  -1.618 -2.297 HO2 34F 23 
34F H3  H3  H  0 1 N N N 44.750 9.961  24.512 2.078  -0.068 0.975  H3  34F 24 
34F H3A H3A H  0 1 N N N 43.825 8.906  25.690 3.086  0.641  -0.309 H3A 34F 25 
34F H4  H4  H  0 1 N N N 42.553 7.928  23.934 0.989  1.120  -1.615 H4  34F 26 
34F H7  H7  H  0 1 N N N 44.909 10.428 22.307 -1.278 0.707  -1.991 H7  34F 27 
34F H10 H10 H  0 1 N N N 40.401 9.772  20.301 -1.734 -1.181 2.536  H10 34F 28 
34F H11 H11 H  0 1 N N N 41.088 8.441  22.279 0.382  -0.130 1.847  H11 34F 29 
34F HP1 HP1 H  0 1 N N N 43.833 6.939  21.534 3.261  2.958  -0.052 HP1 34F 30 
34F HP2 HP2 H  0 1 N N N 44.892 5.852  24.606 -1.018 3.132  0.205  HP2 34F 31 
# 
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 
34F C1  N1  SING N N 1  
34F C1  O1  DOUB N N 2  
34F N1  C2  SING N N 3  
34F N1  O2  SING N N 4  
34F CL1 C8  SING N N 5  
34F C2  C3  SING N N 6  
34F CL2 C9  SING N N 7  
34F C3  C4  SING N N 8  
34F C4  C6  SING N N 9  
34F C4  PA1 SING N N 10 
34F C6  C7  DOUB Y N 11 
34F C6  C11 SING Y N 12 
34F C7  C8  SING Y N 13 
34F C8  C9  DOUB Y N 14 
34F C9  C10 SING Y N 15 
34F C10 C11 DOUB Y N 16 
34F PA1 OP1 SING N N 17 
34F PA1 OP2 SING N N 18 
34F PA1 OP3 DOUB N N 19 
34F C1  H1  SING N N 20 
34F C2  H2  SING N N 21 
34F C2  H2A SING N N 22 
34F O2  HO2 SING N N 23 
34F C3  H3  SING N N 24 
34F C3  H3A SING N N 25 
34F C4  H4  SING N N 26 
34F C7  H7  SING N N 27 
34F C10 H10 SING N N 28 
34F C11 H11 SING N N 29 
34F OP1 HP1 SING N N 30 
34F OP2 HP2 SING N N 31 
# 
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 
34F SMILES_CANONICAL CACTVS               3.352 "ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C=O"                                                                             
34F SMILES           CACTVS               3.352 "ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C=O"                                                                               
34F SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1[C@H](CCN(C=O)O)P(=O)(O)O)Cl)Cl"                                                                                
34F SMILES           "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1C(CCN(C=O)O)P(=O)(O)O)Cl)Cl"                                                                                    
34F InChI            InChI                1.03  "InChI=1S/C10H12Cl2NO5P/c11-8-2-1-7(5-9(8)12)10(19(16,17)18)3-4-13(15)6-14/h1-2,5-6,10,15H,3-4H2,(H2,16,17,18)/t10-/m0/s1" 
34F InChIKey         InChI                1.03  AJGPMMOCRYQLNY-JTQLQIEISA-N                                                                                                
# 
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 
34F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1S)-1-(3,4-dichlorophenyl)-3-(hydroxy-methanoyl-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 
34F "Create component"     2010-12-08 EBI  
34F "Modify aromatic_flag" 2011-06-04 RCSB 
34F "Modify descriptor"    2011-06-04 RCSB 
# 
