data_FQG # _chem_comp.id FQG _chem_comp.name "5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H23 Cl2 N5 O3" _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 524.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FQG _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 6D20 _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 FQG C1 C1 C 0 1 N N N -26.099 -1.080 -13.737 4.689 1.173 0.010 C1 FQG 1 FQG N1 N1 N 0 1 N N N -27.449 -0.973 -13.973 5.866 0.516 0.020 N1 FQG 2 FQG O1 O1 O 0 1 N N N -25.481 -2.134 -13.660 4.672 2.388 -0.007 O1 FQG 3 FQG CL1 CL1 CL 0 0 N N N -20.025 1.893 -10.189 -1.799 4.106 -0.070 CL1 FQG 4 FQG C2 C2 C 0 1 N N N -22.275 2.835 -12.057 -0.726 1.289 -0.024 C2 FQG 5 FQG N2 N2 N 0 1 N N N -22.673 2.473 -13.320 -0.155 0.068 -0.003 N2 FQG 6 FQG O2 O2 O 0 1 N N N -22.897 2.593 -11.028 -0.030 2.286 -0.034 O2 FQG 7 FQG CL2 CL2 CL 0 0 N N N -17.199 5.950 -12.028 -6.693 1.829 -0.070 CL2 FQG 8 FQG C3 C3 C 0 1 Y N N -18.714 5.124 -12.074 -4.965 1.671 -0.057 C3 FQG 9 FQG N3 N3 N 0 1 Y N N -20.153 6.496 -15.025 -6.255 -0.888 0.832 N3 FQG 10 FQG O3 O3 O 0 1 N N N -28.134 -2.912 -11.995 8.234 -0.523 1.204 O3 FQG 11 FQG C4 C4 C 0 1 Y N N -18.830 4.039 -11.227 -4.168 2.800 -0.067 C4 FQG 12 FQG N4 N4 N 0 1 Y N N -25.019 2.271 -13.905 1.939 -1.217 0.028 N4 FQG 13 FQG C5 C5 C 0 1 Y N N -19.984 3.285 -11.201 -2.792 2.681 -0.056 C5 FQG 14 FQG N5 N5 N 0 1 Y N N -25.995 1.340 -14.009 3.303 -0.898 0.032 N5 FQG 15 FQG C6 C6 C 0 1 Y N N -21.017 3.619 -12.049 -2.198 1.416 -0.035 C6 FQG 16 FQG C7 C7 C 0 1 Y N N -20.899 4.732 -12.877 -2.998 0.274 -0.024 C7 FQG 17 FQG C8 C8 C 0 1 Y N N -19.750 5.512 -12.905 -4.382 0.401 -0.030 C8 FQG 18 FQG C9 C9 C 0 1 Y N N -19.672 6.685 -13.787 -5.239 -0.809 -0.018 C9 FQG 19 FQG C10 C10 C 0 1 Y N N -20.133 7.530 -15.875 -7.040 -1.945 0.874 C10 FQG 20 FQG C11 C11 C 0 1 Y N N -19.678 8.787 -15.549 -6.831 -3.018 0.028 C11 FQG 21 FQG C12 C12 C 0 1 Y N N -19.197 8.981 -14.276 -5.779 -2.977 -0.877 C12 FQG 22 FQG C13 C13 C 0 1 Y N N -19.191 7.924 -13.386 -4.971 -1.855 -0.900 C13 FQG 23 FQG C14 C14 C 0 1 Y N N -25.275 3.612 -14.199 1.396 -2.508 0.049 C14 FQG 24 FQG C15 C15 C 0 1 Y N N -23.821 1.739 -13.508 1.234 -0.051 0.007 C15 FQG 25 FQG C16 C16 C 0 1 Y N N -24.427 4.310 -15.029 0.214 -2.754 0.735 C16 FQG 26 FQG C17 C17 C 0 1 Y N N -26.382 4.215 -13.640 2.035 -3.542 -0.622 C17 FQG 27 FQG C18 C18 C 0 1 Y N N -25.400 0.187 -13.696 3.421 0.416 0.014 C18 FQG 28 FQG C19 C19 C 0 1 Y N N -24.037 0.393 -13.376 2.125 0.973 -0.002 C19 FQG 29 FQG C20 C20 C 0 1 Y N N -24.674 5.632 -15.315 -0.319 -4.028 0.753 C20 FQG 30 FQG C21 C21 C 0 1 Y N N -26.637 5.537 -13.936 1.496 -4.814 -0.601 C21 FQG 31 FQG C22 C22 C 0 1 Y N N -25.790 6.239 -14.772 0.322 -5.057 0.088 C22 FQG 32 FQG C23 C23 C 0 1 N N N -28.259 -2.146 -14.245 7.124 1.266 0.016 C23 FQG 33 FQG C24 C24 C 0 1 N N N -29.051 -2.549 -13.022 8.301 0.289 0.029 C24 FQG 34 FQG C25 C25 C 0 1 N N N -29.914 -3.749 -13.349 9.615 1.072 0.025 C25 FQG 35 FQG C26 C26 C 0 1 N N N -29.929 -1.409 -12.561 8.236 -0.604 -1.212 C26 FQG 36 FQG H22 H1 H 0 1 N N N -27.880 -0.071 -13.957 5.880 -0.454 0.029 H22 FQG 37 FQG H21 H2 H 0 1 N N N -22.124 2.745 -14.110 -0.711 -0.727 0.005 H21 FQG 38 FQG H23 H3 H 0 1 N N N -28.615 -3.169 -11.217 8.270 -0.022 2.030 H23 FQG 39 FQG H10 H4 H 0 1 N N N -18.007 3.778 -10.578 -4.624 3.779 -0.084 H10 FQG 40 FQG H9 H5 H 0 1 N N N -21.727 4.997 -13.518 -2.544 -0.706 -0.007 H9 FQG 41 FQG H12 H6 H 0 1 N N N -20.497 7.368 -16.879 -7.857 -1.974 1.579 H12 FQG 42 FQG H5 H7 H 0 1 N N N -19.698 9.593 -16.268 -7.480 -3.881 0.071 H5 FQG 43 FQG H4 H8 H 0 1 N N N -18.827 9.950 -13.974 -5.596 -3.803 -1.548 H4 FQG 44 FQG H8 H9 H 0 1 N N N -18.814 8.061 -12.383 -4.144 -1.789 -1.591 H8 FQG 45 FQG H6 H10 H 0 1 N N N -23.566 3.818 -15.456 -0.287 -1.951 1.255 H6 FQG 46 FQG H7 H11 H 0 1 N N N -27.037 3.662 -12.983 2.951 -3.353 -1.161 H7 FQG 47 FQG H11 H12 H 0 1 N N N -23.316 -0.357 -13.087 1.885 2.025 -0.019 H11 FQG 48 FQG H2 H13 H 0 1 N N N -24.005 6.188 -15.955 -1.238 -4.221 1.287 H2 FQG 49 FQG H3 H14 H 0 1 N N N -27.502 6.026 -13.513 1.992 -5.619 -1.122 H3 FQG 50 FQG H1 H15 H 0 1 N N N -26.002 7.272 -15.003 -0.097 -6.053 0.104 H1 FQG 51 FQG H19 H16 H 0 1 N N N -28.955 -1.921 -15.067 7.176 1.885 -0.880 H19 FQG 52 FQG H20 H17 H 0 1 N N N -27.602 -2.978 -14.539 7.170 1.902 0.900 H20 FQG 53 FQG H15 H18 H 0 1 N N N -30.490 -4.041 -12.458 9.661 1.708 0.909 H15 FQG 54 FQG H14 H19 H 0 1 N N N -30.606 -3.492 -14.164 10.454 0.376 0.034 H14 FQG 55 FQG H13 H20 H 0 1 N N N -29.274 -4.587 -13.662 9.667 1.691 -0.871 H13 FQG 56 FQG H18 H21 H 0 1 N N N -30.497 -1.719 -11.672 8.288 0.014 -2.108 H18 FQG 57 FQG H16 H22 H 0 1 N N N -29.301 -0.541 -12.310 9.075 -1.301 -1.202 H16 FQG 58 FQG H17 H23 H 0 1 N N N -30.628 -1.136 -13.365 7.300 -1.163 -1.209 H17 FQG 59 # 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 FQG C10 C11 DOUB Y N 1 FQG C10 N3 SING Y N 2 FQG C11 C12 SING Y N 3 FQG C20 C16 DOUB Y N 4 FQG C20 C22 SING Y N 5 FQG C16 C14 SING Y N 6 FQG N3 C9 DOUB Y N 7 FQG C22 C21 DOUB Y N 8 FQG C12 C13 DOUB Y N 9 FQG C23 N1 SING N N 10 FQG C23 C24 SING N N 11 FQG C14 N4 SING N N 12 FQG C14 C17 DOUB Y N 13 FQG N5 N4 SING Y N 14 FQG N5 C18 DOUB Y N 15 FQG N1 C1 SING N N 16 FQG C21 C17 SING Y N 17 FQG N4 C15 SING Y N 18 FQG C9 C13 SING Y N 19 FQG C9 C8 SING N N 20 FQG C1 C18 SING N N 21 FQG C1 O1 DOUB N N 22 FQG C18 C19 SING Y N 23 FQG C15 C19 DOUB Y N 24 FQG C15 N2 SING N N 25 FQG C25 C24 SING N N 26 FQG N2 C2 SING N N 27 FQG C24 C26 SING N N 28 FQG C24 O3 SING N N 29 FQG C8 C7 DOUB Y N 30 FQG C8 C3 SING Y N 31 FQG C7 C6 SING Y N 32 FQG C3 CL2 SING N N 33 FQG C3 C4 DOUB Y N 34 FQG C2 C6 SING N N 35 FQG C2 O2 DOUB N N 36 FQG C6 C5 DOUB Y N 37 FQG C4 C5 SING Y N 38 FQG C5 CL1 SING N N 39 FQG N1 H22 SING N N 40 FQG N2 H21 SING N N 41 FQG O3 H23 SING N N 42 FQG C4 H10 SING N N 43 FQG C7 H9 SING N N 44 FQG C10 H12 SING N N 45 FQG C11 H5 SING N N 46 FQG C12 H4 SING N N 47 FQG C13 H8 SING N N 48 FQG C16 H6 SING N N 49 FQG C17 H7 SING N N 50 FQG C19 H11 SING N N 51 FQG C20 H2 SING N N 52 FQG C21 H3 SING N N 53 FQG C22 H1 SING N N 54 FQG C23 H19 SING N N 55 FQG C23 H20 SING N N 56 FQG C25 H15 SING N N 57 FQG C25 H14 SING N N 58 FQG C25 H13 SING N N 59 FQG C26 H18 SING N N 60 FQG C26 H16 SING N N 61 FQG C26 H17 SING N N 62 # 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 FQG SMILES ACDLabs 12.01 "C(c3nn(c(NC(c1c(Cl)cc(Cl)c(c1)c2ncccc2)=O)c3)c4ccccc4)(=O)NCC(O)(C)C" FQG InChI InChI 1.03 "InChI=1S/C26H23Cl2N5O3/c1-26(2,36)15-30-25(35)22-14-23(33(32-22)16-8-4-3-5-9-16)31-24(34)18-12-17(19(27)13-20(18)28)21-10-6-7-11-29-21/h3-14,36H,15H2,1-2H3,(H,30,35)(H,31,34)" FQG InChIKey InChI 1.03 NXDRKVFQQJUBOG-UHFFFAOYSA-N FQG SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(c(Cl)cc2Cl)c3ccccn3)n(n1)c4ccccc4" FQG SMILES CACTVS 3.385 "CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(c(Cl)cc2Cl)c3ccccn3)n(n1)c4ccccc4" FQG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(CNC(=O)c1cc(n(n1)c2ccccc2)NC(=O)c3cc(c(cc3Cl)Cl)c4ccccn4)O" FQG SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(CNC(=O)c1cc(n(n1)c2ccccc2)NC(=O)c3cc(c(cc3Cl)Cl)c4ccccn4)O" # 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 FQG "SYSTEMATIC NAME" ACDLabs 12.01 "5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide" FQG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[[2,4-bis(chloranyl)-5-pyridin-2-yl-phenyl]carbonylamino]-~{N}-(2-methyl-2-oxidanyl-propyl)-1-phenyl-pyrazole-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FQG "Create component" 2018-04-13 RCSB FQG "Initial release" 2018-05-02 RCSB #