data_713
# 
_chem_comp.id                                    713 
_chem_comp.name                                  "N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 Cl F N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-08-05 
_chem_comp.pdbx_modified_date                    2015-07-17 
_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                        371.836 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     713 
_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        4QXM 
_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 
713 CL1 CL18 CL 0 0 N N N -5.469 -13.531 38.254 4.329  -1.337 1.564  CL18 713 1  
713 C17 C17  C  0 1 Y N N -4.009 -14.033 38.972 4.697  -0.098 0.405  C17  713 2  
713 C19 C19  C  0 1 Y N N -3.538 -15.322 38.742 5.607  0.895  0.719  C19  713 3  
713 C20 C20  C  0 1 Y N N -2.349 -15.741 39.328 5.900  1.882  -0.206 C20  713 4  
713 F21 F21  F  0 1 N N N -1.868 -17.072 39.095 6.790  2.852  0.099  F21  713 5  
713 C22 C22  C  0 1 Y N N -1.636 -14.857 40.134 5.282  1.874  -1.445 C22  713 6  
713 C23 C23  C  0 1 Y N N -2.107 -13.567 40.359 4.372  0.881  -1.757 C23  713 7  
713 C16 C16  C  0 1 Y N N -3.301 -13.150 39.780 4.084  -0.107 -0.836 C16  713 8  
713 C15 C15  C  0 1 N N N -3.791 -11.848 39.982 3.097  -1.193 -1.180 C15  713 9  
713 N14 N14  N  0 1 N N N -3.636 -11.107 38.712 1.797  -0.879 -0.580 N14  713 10 
713 C13 C13  C  0 1 N N N -2.462 -10.553 38.372 0.755  -1.715 -0.756 C13  713 11 
713 O24 O24  O  0 1 N N N -1.454 -10.636 39.073 0.893  -2.729 -1.412 O24  713 12 
713 C12 C12  C  0 1 Y N N -2.392 -9.951  37.119 -0.557 -1.398 -0.152 C12  713 13 
713 C25 C25  C  0 1 Y N N -1.190 -9.355  36.751 -1.638 -2.262 -0.332 C25  713 14 
713 C26 C26  C  0 1 Y N N -1.049 -8.765  35.501 -2.859 -1.961 0.236  C26  713 15 
713 C11 C11  C  0 1 Y N N -3.460 -9.984  36.224 -0.717 -0.238 0.607  C11  713 16 
713 C10 C10  C  0 1 Y N N -3.323 -9.389  34.967 -1.943 0.051  1.169  C10  713 17 
713 C9  C9   C  0 1 Y N N -2.117 -8.788  34.608 -3.013 -0.806 0.982  C9   713 18 
713 C8  C8   C  0 1 N N N -1.962 -8.198  33.360 -4.349 -0.484 1.599  C8   713 19 
713 N4  N4   N  0 1 Y N N -2.559 -9.059  32.295 -5.141 0.316  0.661  N4   713 20 
713 N3  N3   N  0 1 Y N N -3.477 -8.622  31.590 -6.019 -0.182 -0.310 N3   713 21 
713 C2  C2   C  0 1 Y N N -3.833 -9.566  30.727 -6.539 0.833  -0.951 C2   713 22 
713 C1  C1   C  0 1 N N N -4.938 -9.415  29.688 -7.532 0.750  -2.081 C1   713 23 
713 C7  C7   C  0 1 Y N N -3.091 -10.654 30.902 -6.008 2.009  -0.410 C7   713 24 
713 C5  C5   C  0 1 Y N N -2.285 -10.310 31.899 -5.156 1.663  0.583  C5   713 25 
713 C6  C6   C  0 1 N N N -1.214 -11.236 32.489 -4.359 2.612  1.441  C6   713 26 
713 H1  H1   H  0 1 N N N -4.096 -15.996 38.109 6.088  0.900  1.686  H1   713 27 
713 H2  H2   H  0 1 N N N -0.709 -15.175 40.588 5.510  2.644  -2.167 H2   713 28 
713 H3  H3   H  0 1 N N N -1.545 -12.889 40.984 3.890  0.876  -2.723 H3   713 29 
713 H4  H4   H  0 1 N N N -3.217 -11.351 40.778 2.991  -1.258 -2.263 H4   713 30 
713 H5  H5   H  0 1 N N N -4.853 -11.887 40.266 3.455  -2.146 -0.792 H5   713 31 
713 H6  H6   H  0 1 N N N -4.419 -11.017 38.096 1.687  -0.070 -0.057 H6   713 32 
713 H7  H7   H  0 1 N N N -0.360 -9.351  37.442 -1.520 -3.164 -0.914 H7   713 33 
713 H8  H8   H  0 1 N N N -0.118 -8.292  35.224 -3.697 -2.628 0.097  H8   713 34 
713 H9  H9   H  0 1 N N N -4.386 -10.466 36.500 0.117  0.432  0.754  H9   713 35 
713 H10 H10  H  0 1 N N N -4.151 -9.395  34.274 -2.069 0.949  1.756  H10  713 36 
713 H11 H11  H  0 1 N N N -0.890 -8.061  33.155 -4.879 -1.410 1.823  H11  713 37 
713 H12 H12  H  0 1 N N N -2.464 -7.219  33.358 -4.198 0.080  2.520  H12  713 38 
713 H13 H13  H  0 1 N N N -5.384 -8.413  29.769 -6.998 0.693  -3.030 H13  713 39 
713 H14 H14  H  0 1 N N N -4.515 -9.547  28.681 -8.150 -0.139 -1.957 H14  713 40 
713 H15 H15  H  0 1 N N N -5.712 -10.176 29.863 -8.166 1.637  -2.074 H15  713 41 
713 H16 H16  H  0 1 N N N -3.133 -11.590 30.364 -6.241 3.015  -0.726 H16  713 42 
713 H17 H17  H  0 1 N N N -0.267 -11.093 31.949 -4.940 2.879  2.324  H17  713 43 
713 H18 H18  H  0 1 N N N -1.069 -10.997 33.553 -3.431 2.131  1.748  H18  713 44 
713 H19 H19  H  0 1 N N N -1.539 -12.282 32.389 -4.131 3.513  0.871  H19  713 45 
# 
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 
713 C1  C2  SING N N 1  
713 C2  C7  SING Y N 2  
713 C2  N3  DOUB Y N 3  
713 C7  C5  DOUB Y N 4  
713 N3  N4  SING Y N 5  
713 C5  N4  SING Y N 6  
713 C5  C6  SING N N 7  
713 N4  C8  SING N N 8  
713 C8  C9  SING N N 9  
713 C9  C10 DOUB Y N 10 
713 C9  C26 SING Y N 11 
713 C10 C11 SING Y N 12 
713 C26 C25 DOUB Y N 13 
713 C11 C12 DOUB Y N 14 
713 C25 C12 SING Y N 15 
713 C12 C13 SING N N 16 
713 CL1 C17 SING N N 17 
713 C13 N14 SING N N 18 
713 C13 O24 DOUB N N 19 
713 N14 C15 SING N N 20 
713 C19 C17 DOUB Y N 21 
713 C19 C20 SING Y N 22 
713 C17 C16 SING Y N 23 
713 F21 C20 SING N N 24 
713 C20 C22 DOUB Y N 25 
713 C16 C15 SING N N 26 
713 C16 C23 DOUB Y N 27 
713 C22 C23 SING Y N 28 
713 C19 H1  SING N N 29 
713 C22 H2  SING N N 30 
713 C23 H3  SING N N 31 
713 C15 H4  SING N N 32 
713 C15 H5  SING N N 33 
713 N14 H6  SING N N 34 
713 C25 H7  SING N N 35 
713 C26 H8  SING N N 36 
713 C11 H9  SING N N 37 
713 C10 H10 SING N N 38 
713 C8  H11 SING N N 39 
713 C8  H12 SING N N 40 
713 C1  H13 SING N N 41 
713 C1  H14 SING N N 42 
713 C1  H15 SING N N 43 
713 C7  H16 SING N N 44 
713 C6  H17 SING N N 45 
713 C6  H18 SING N N 46 
713 C6  H19 SING N N 47 
# 
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 
713 SMILES           ACDLabs              12.01 "Fc1ccc(c(Cl)c1)CNC(=O)c2ccc(cc2)Cn3nc(cc3C)C"                                                                                        
713 InChI            InChI                1.03  "InChI=1S/C20H19ClFN3O/c1-13-9-14(2)25(24-13)12-15-3-5-16(6-4-15)20(26)23-11-17-7-8-18(22)10-19(17)21/h3-10H,11-12H2,1-2H3,(H,23,26)" 
713 InChIKey         InChI                1.03  PUPDWYSTSLHVKJ-UHFFFAOYSA-N                                                                                                           
713 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1"                                                                                        
713 SMILES           CACTVS               3.385 "Cc1cc(C)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1"                                                                                        
713 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)C"                                                                                        
713 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)C"                                                                                        
# 
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 
713 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide"            
713 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
713 "Create component" 2014-08-05 RCSB 
713 "Initial release"  2015-07-22 RCSB 
# 
