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 #