data_FQJ # _chem_comp.id FQJ _chem_comp.name "2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-13 _chem_comp.pdbx_modified_date 2018-04-27 _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 346.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FQJ _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 6D1Y _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 FQJ N3 N1 N 0 1 Y N N -16.144 -10.294 18.404 -4.086 1.309 -0.044 N3 FQJ 1 FQJ C4 C1 C 0 1 Y N N -16.506 -8.719 16.838 -2.088 2.223 -0.031 C4 FQJ 2 FQJ C6 C2 C 0 1 N N N -14.067 -9.105 14.614 0.476 0.925 -0.004 C6 FQJ 3 FQJ C7 C3 C 0 1 Y N N -12.861 -8.627 13.851 1.777 0.227 0.010 C7 FQJ 4 FQJ C8 C4 C 0 1 Y N N -12.923 -8.259 12.507 2.967 0.960 0.023 C8 FQJ 5 FQJ C10 C5 C 0 1 Y N N -11.611 -8.643 14.465 1.824 -1.169 0.016 C10 FQJ 6 FQJ C20 C6 C 0 1 Y N N -12.573 -10.010 18.078 -4.486 -1.587 0.655 C20 FQJ 7 FQJ C21 C7 C 0 1 Y N N -11.405 -10.659 18.437 -4.738 -2.945 0.657 C21 FQJ 8 FQJ C22 C8 C 0 1 Y N N -12.624 -12.667 18.838 -2.796 -3.313 -0.699 C22 FQJ 9 FQJ C1 C9 C 0 1 Y N N -15.201 -9.086 16.707 -1.897 0.875 -0.024 C1 FQJ 10 FQJ N2 N2 N 0 1 Y N N -14.986 -10.050 17.674 -3.126 0.289 -0.031 N2 FQJ 11 FQJ N5 N3 N 0 1 N N N -14.226 -8.588 15.867 -0.670 0.216 -0.011 N5 FQJ 12 FQJ C9 C10 C 0 1 Y N N -17.048 -9.474 17.883 -3.465 2.462 -0.044 C9 FQJ 13 FQJ C11 C11 C 0 1 Y N N -11.787 -7.957 11.787 4.180 0.300 0.042 C11 FQJ 14 FQJ C12 C12 C 0 1 Y N N -13.778 -10.708 18.066 -3.385 -1.088 -0.027 C12 FQJ 15 FQJ O13 O1 O 0 1 N N N -14.828 -9.954 14.161 0.439 2.141 -0.009 O13 FQJ 16 FQJ C14 C13 C 0 1 Y N N -10.567 -7.987 12.425 4.218 -1.084 0.048 C14 FQJ 17 FQJ CL2 CL1 CL 0 0 N N N -14.446 -8.107 11.715 2.920 2.695 0.015 CL2 FQJ 18 FQJ C16 C14 C 0 1 Y N N -10.464 -8.331 13.755 3.041 -1.815 0.030 C16 FQJ 19 FQJ CL1 CL2 CL 0 0 N N N -9.133 -7.578 11.528 5.746 -1.906 0.071 CL1 FQJ 20 FQJ C18 C15 C 0 1 N N N -18.441 -9.444 18.420 -4.124 3.817 -0.056 C18 FQJ 21 FQJ C19 C16 C 0 1 Y N N -13.803 -12.044 18.454 -2.539 -1.956 -0.706 C19 FQJ 22 FQJ C23 C17 C 0 1 Y N N -11.431 -11.981 18.814 -3.891 -3.808 -0.014 C23 FQJ 23 FQJ H24 H1 H 0 1 N N N -17.026 -7.981 16.245 -1.313 2.975 -0.028 H24 FQJ 24 FQJ H26 H2 H 0 1 N N N -11.535 -8.903 15.511 0.908 -1.741 0.011 H26 FQJ 25 FQJ H33 H3 H 0 1 N N N -12.550 -8.965 17.808 -5.148 -0.914 1.179 H33 FQJ 26 FQJ H34 H4 H 0 1 N N N -10.467 -10.124 18.421 -5.597 -3.334 1.184 H34 FQJ 27 FQJ H35 H5 H 0 1 N N N -12.643 -13.698 19.158 -2.139 -3.989 -1.227 H35 FQJ 28 FQJ H25 H6 H 0 1 N N N -13.633 -7.845 16.178 -0.640 -0.754 -0.007 H25 FQJ 29 FQJ H27 H7 H 0 1 N N N -11.853 -7.701 10.740 5.100 0.864 0.056 H27 FQJ 30 FQJ H28 H8 H 0 1 N N N -9.499 -8.357 14.239 3.078 -2.895 0.035 H28 FQJ 31 FQJ H31 H9 H 0 1 N N N -18.533 -10.168 19.243 -4.274 4.138 -1.087 H31 FQJ 32 FQJ H30 H10 H 0 1 N N N -18.669 -8.434 18.792 -5.087 3.757 0.450 H30 FQJ 33 FQJ H29 H11 H 0 1 N N N -19.148 -9.708 17.620 -3.487 4.535 0.460 H29 FQJ 34 FQJ H32 H12 H 0 1 N N N -14.733 -12.592 18.456 -1.682 -1.571 -1.237 H32 FQJ 35 FQJ H36 H13 H 0 1 N N N -10.515 -12.481 19.091 -4.089 -4.870 -0.010 H36 FQJ 36 # 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 FQJ CL1 C14 SING N N 1 FQJ CL2 C8 SING N N 2 FQJ C11 C14 DOUB Y N 3 FQJ C11 C8 SING Y N 4 FQJ C14 C16 SING Y N 5 FQJ C8 C7 DOUB Y N 6 FQJ C16 C10 DOUB Y N 7 FQJ C7 C10 SING Y N 8 FQJ C7 C6 SING N N 9 FQJ O13 C6 DOUB N N 10 FQJ C6 N5 SING N N 11 FQJ N5 C1 SING N N 12 FQJ C1 C4 DOUB Y N 13 FQJ C1 N2 SING Y N 14 FQJ C4 C9 SING Y N 15 FQJ N2 C12 SING N N 16 FQJ N2 N3 SING Y N 17 FQJ C9 N3 DOUB Y N 18 FQJ C9 C18 SING N N 19 FQJ C12 C20 DOUB Y N 20 FQJ C12 C19 SING Y N 21 FQJ C20 C21 SING Y N 22 FQJ C21 C23 DOUB Y N 23 FQJ C19 C22 DOUB Y N 24 FQJ C23 C22 SING Y N 25 FQJ C4 H24 SING N N 26 FQJ C10 H26 SING N N 27 FQJ C20 H33 SING N N 28 FQJ C21 H34 SING N N 29 FQJ C22 H35 SING N N 30 FQJ N5 H25 SING N N 31 FQJ C11 H27 SING N N 32 FQJ C16 H28 SING N N 33 FQJ C18 H31 SING N N 34 FQJ C18 H30 SING N N 35 FQJ C18 H29 SING N N 36 FQJ C19 H32 SING N N 37 FQJ C23 H36 SING N N 38 # 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 FQJ SMILES ACDLabs 12.01 "n1n(c(cc1C)NC(c2ccc(cc2Cl)Cl)=O)c3ccccc3" FQJ InChI InChI 1.03 "InChI=1S/C17H13Cl2N3O/c1-11-9-16(22(21-11)13-5-3-2-4-6-13)20-17(23)14-8-7-12(18)10-15(14)19/h2-10H,1H3,(H,20,23)" FQJ InChIKey InChI 1.03 AJPLAFYBSJYISV-UHFFFAOYSA-N FQJ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(n1)c3ccccc3" FQJ SMILES CACTVS 3.385 "Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(n1)c3ccccc3" FQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n(n1)c2ccccc2)NC(=O)c3ccc(cc3Cl)Cl" FQJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(n(n1)c2ccccc2)NC(=O)c3ccc(cc3Cl)Cl" # 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 FQJ "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide" FQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,4-bis(chloranyl)-~{N}-(5-methyl-2-phenyl-pyrazol-3-yl)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 FQJ "Create component" 2018-04-13 RCSB FQJ "Initial release" 2018-05-02 RCSB #