data_67P
# 
_chem_comp.id                                    67P 
_chem_comp.name                                  "N-({4-[2-(benzenecarbonyl)hydrazinecarbonyl]phenyl}methyl)-3-chloro-4-fluorobenzene-1-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 Cl F N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-02-15 
_chem_comp.pdbx_modified_date                    2016-09-02 
_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                        461.894 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     67P 
_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        5I56 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
67P C01 C1  C  0 1 Y N N -25.185 15.289 -24.553 -10.562 -1.048 -0.304 C01 67P 1  
67P C02 C2  C  0 1 Y N N -25.262 13.887 -24.702 -9.879  0.153  -0.230 C02 67P 2  
67P C03 C3  C  0 1 Y N N -24.154 13.158 -25.163 -8.504  0.162  -0.123 C03 67P 3  
67P C04 C4  C  0 1 Y N N -22.960 13.830 -25.485 -7.801  -1.043 -0.091 C04 67P 4  
67P C05 C5  C  0 1 Y N N -22.879 15.226 -25.326 -8.496  -2.251 -0.167 C05 67P 5  
67P C06 C6  C  0 1 Y N N -23.997 15.957 -24.864 -9.872  -2.247 -0.267 C06 67P 6  
67P C07 C7  C  0 1 N N N -21.726 13.039 -25.977 -6.326  -1.041 0.017  C07 67P 7  
67P O08 O1  O  0 1 N N N -20.625 13.598 -25.959 -5.716  -2.092 0.040  O08 67P 8  
67P N09 N1  N  0 1 N N N -21.821 11.694 -26.445 -5.658  0.128  0.089  N09 67P 9  
67P N10 N2  N  0 1 N N N -20.679 11.073 -26.819 -4.261  0.131  0.191  N10 67P 10 
67P C11 C8  C  0 1 N N N -20.253 10.797 -28.120 -3.593  1.299  0.264  C11 67P 11 
67P O12 O2  O  0 1 N N N -20.902 11.113 -29.083 -4.203  2.350  0.241  O12 67P 12 
67P C13 C9  C  0 1 Y N N -18.885 10.069 -28.286 -2.118  1.302  0.372  C13 67P 13 
67P C14 C10 C  0 1 Y N N -18.110 10.239 -29.444 -1.415  0.096  0.393  C14 67P 14 
67P C15 C11 C  0 1 Y N N -16.890 9.586  -29.572 -0.039  0.106  0.493  C15 67P 15 
67P C16 C12 C  0 1 Y N N -16.424 8.760  -28.542 0.643   1.307  0.573  C16 67P 16 
67P C17 C13 C  0 1 Y N N -17.193 8.597  -27.388 -0.048  2.505  0.553  C17 67P 17 
67P C18 C14 C  0 1 Y N N -18.422 9.257  -27.261 -1.423  2.510  0.447  C18 67P 18 
67P C19 C15 C  0 1 N N N -15.072 8.027  -28.663 2.147   1.310  0.684  C19 67P 19 
67P N20 N3  N  0 1 N N N -13.966 8.900  -28.992 2.734   1.345  -0.658 N20 67P 20 
67P S21 S1  S  0 1 N N N -13.400 10.019 -27.908 4.334   1.728  -0.850 S21 67P 21 
67P O22 O3  O  0 1 N N N -13.028 9.416  -26.669 4.602   1.643  -2.243 O22 67P 22 
67P O23 O4  O  0 1 N N N -12.174 10.607 -28.365 4.561   2.903  -0.085 O23 67P 23 
67P C24 C16 C  0 1 Y N N -14.660 11.299 -27.713 5.272   0.447  -0.085 C24 67P 24 
67P C25 C17 C  0 1 Y N N -14.829 12.251 -28.673 5.615   0.547  1.250  C25 67P 25 
67P C26 C18 C  0 1 Y N N -15.816 13.229 -28.528 6.351   -0.457 1.852  C26 67P 26 
67P C27 C19 C  0 1 Y N N -16.637 13.215 -27.382 6.744   -1.562 1.118  C27 67P 27 
67P C28 C20 C  0 1 Y N N -16.471 12.250 -26.420 6.400   -1.661 -0.221 C28 67P 28 
67P C29 C21 C  0 1 Y N N -15.493 11.285 -26.564 5.659   -0.658 -0.819 C29 67P 29 
67P CL  CL1 CL 0 0 N N N -17.479 12.204 -24.984 6.892   -3.047 -1.144 CL  67P 30 
67P F31 F1  F  0 1 N N N -17.585 14.155 -27.246 7.463   -2.544 1.705  F31 67P 31 
67P H1  H1  H  0 1 N N N -26.042 15.844 -24.200 -11.639 -1.051 -0.387 H1  67P 32 
67P H2  H2  H  0 1 N N N -26.180 13.372 -24.460 -10.424 1.085  -0.255 H2  67P 33 
67P H3  H3  H  0 1 N N N -24.218 12.085 -25.270 -7.972  1.100  -0.066 H3  67P 34 
67P H4  H4  H  0 1 N N N -21.958 15.741 -25.558 -7.958  -3.188 -0.142 H4  67P 35 
67P H5  H5  H  0 1 N N N -23.934 17.029 -24.751 -10.411 -3.181 -0.325 H5  67P 36 
67P H6  H6  H  0 1 N N N -22.703 11.226 -26.495 -6.145  0.967  0.071  H6  67P 37 
67P H7  H7  H  0 1 N N N -20.072 10.779 -26.081 -3.774  -0.708 0.210  H7  67P 38 
67P H8  H8  H  0 1 N N N -18.463 10.880 -30.238 -1.946  -0.842 0.330  H8  67P 39 
67P H9  H9  H  0 1 N N N -16.300 9.716  -30.467 0.507   -0.826 0.510  H9  67P 40 
67P H10 H10 H  0 1 N N N -16.839 7.960  -26.591 0.491   3.439  0.616  H10 67P 41 
67P H11 H11 H  0 1 N N N -19.010 9.133  -26.364 -1.962  3.446  0.427  H11 67P 42 
67P H12 H12 H  0 1 N N N -15.159 7.265  -29.451 2.468   2.188  1.245  H12 67P 43 
67P H13 H13 H  0 1 N N N -14.855 7.538  -27.702 2.475   0.408  1.201  H13 67P 44 
67P H14 H14 H  0 1 N N N -13.193 8.306  -29.215 2.187   1.145  -1.433 H14 67P 45 
67P H15 H15 H  0 1 N N N -14.198 12.250 -29.549 5.309   1.409  1.824  H15 67P 46 
67P H16 H16 H  0 1 N N N -15.949 13.987 -29.285 6.619   -0.378 2.896  H16 67P 47 
67P H17 H17 H  0 1 N N N -15.363 10.525 -25.807 5.387   -0.737 -1.861 H17 67P 48 
# 
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 
67P C15 C14 DOUB Y N 1  
67P C15 C16 SING Y N 2  
67P C14 C13 SING Y N 3  
67P O12 C11 DOUB N N 4  
67P N20 C19 SING N N 5  
67P N20 S21 SING N N 6  
67P C25 C26 DOUB Y N 7  
67P C25 C24 SING Y N 8  
67P C19 C16 SING N N 9  
67P C16 C17 DOUB Y N 10 
67P C26 C27 SING Y N 11 
67P O23 S21 DOUB N N 12 
67P C13 C11 SING N N 13 
67P C13 C18 DOUB Y N 14 
67P C11 N10 SING N N 15 
67P S21 C24 SING N N 16 
67P S21 O22 DOUB N N 17 
67P C24 C29 DOUB Y N 18 
67P C17 C18 SING Y N 19 
67P C27 F31 SING N N 20 
67P C27 C28 DOUB Y N 21 
67P N10 N09 SING N N 22 
67P C29 C28 SING Y N 23 
67P N09 C07 SING N N 24 
67P C28 CL  SING N N 25 
67P C07 O08 DOUB N N 26 
67P C07 C04 SING N N 27 
67P C04 C05 DOUB Y N 28 
67P C04 C03 SING Y N 29 
67P C05 C06 SING Y N 30 
67P C03 C02 DOUB Y N 31 
67P C06 C01 DOUB Y N 32 
67P C02 C01 SING Y N 33 
67P C01 H1  SING N N 34 
67P C02 H2  SING N N 35 
67P C03 H3  SING N N 36 
67P C05 H4  SING N N 37 
67P C06 H5  SING N N 38 
67P N09 H6  SING N N 39 
67P N10 H7  SING N N 40 
67P C14 H8  SING N N 41 
67P C15 H9  SING N N 42 
67P C17 H10 SING N N 43 
67P C18 H11 SING N N 44 
67P C19 H12 SING N N 45 
67P C19 H13 SING N N 46 
67P N20 H14 SING N N 47 
67P C25 H15 SING N N 48 
67P C26 H16 SING N N 49 
67P C29 H17 SING N N 50 
# 
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 
67P SMILES           ACDLabs              12.01 "c1ccc(cc1)C(=O)NNC(=O)c2ccc(cc2)CNS(c3cc(c(cc3)F)Cl)(=O)=O"                                                                                              
67P InChI            InChI                1.03  "InChI=1S/C21H17ClFN3O4S/c22-18-12-17(10-11-19(18)23)31(29,30)24-13-14-6-8-16(9-7-14)21(28)26-25-20(27)15-4-2-1-3-5-15/h1-12,24H,13H2,(H,25,27)(H,26,28)" 
67P InChIKey         InChI                1.03  FYIBXBFDXNPBSF-UHFFFAOYSA-N                                                                                                                               
67P SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(cc1Cl)[S](=O)(=O)NCc2ccc(cc2)C(=O)NNC(=O)c3ccccc3"                                                                                                
67P SMILES           CACTVS               3.385 "Fc1ccc(cc1Cl)[S](=O)(=O)NCc2ccc(cc2)C(=O)NNC(=O)c3ccccc3"                                                                                                
67P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C(=O)NNC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(c(c3)Cl)F"                                                                                              
67P SMILES           "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C(=O)NNC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(c(c3)Cl)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 
67P "SYSTEMATIC NAME" ACDLabs              12.01 "N-({4-[2-(benzenecarbonyl)hydrazinecarbonyl]phenyl}methyl)-3-chloro-4-fluorobenzene-1-sulfonamide" 
67P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-chloranyl-4-fluoranyl-benzenesulfonamide"            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
67P "Create component" 2016-02-15 RCSB 
67P "Initial release"  2016-09-07 RCSB 
# 
