data_3Z5 # _chem_comp.id 3Z5 _chem_comp.name "4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H28 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-11 _chem_comp.pdbx_modified_date 2015-01-23 _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 524.612 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3Z5 _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 4X7N _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 3Z5 C27 C1 C 0 1 Y N N 28.013 7.839 0.288 3.507 -0.107 0.109 C27 3Z5 1 3Z5 C25 C2 C 0 1 Y N N 28.610 7.883 -0.975 4.695 -0.494 -0.528 C25 3Z5 2 3Z5 C28 C3 C 0 1 Y N N 29.331 6.794 -1.470 4.922 -1.834 -0.899 C28 3Z5 3 3Z5 C31 C4 C 0 1 Y N N 29.918 6.881 -2.738 6.101 -2.141 -1.516 C31 3Z5 4 3Z5 C32 C5 C 0 1 Y N N 29.771 8.050 -3.485 7.038 -1.139 -1.761 C32 3Z5 5 3Z5 C34 C6 C 0 1 N N N 30.404 8.172 -4.883 8.333 -1.498 -2.443 C34 3Z5 6 3Z5 N4 N1 N 0 1 Y N N 29.070 9.087 -2.983 6.824 0.106 -1.414 N4 3Z5 7 3Z5 C26 C7 C 0 1 Y N N 28.499 9.031 -1.767 5.691 0.475 -0.807 C26 3Z5 8 3Z5 C29 C8 C 0 1 Y N N 27.790 10.131 -1.300 5.473 1.815 -0.439 C29 3Z5 9 3Z5 C33 C9 C 0 1 Y N N 27.197 10.086 -0.042 4.317 2.172 0.178 C33 3Z5 10 3Z5 C30 C10 C 0 1 Y N N 27.307 8.950 0.763 3.323 1.219 0.457 C30 3Z5 11 3Z5 C12 C11 C 0 1 Y N N 26.662 8.980 2.008 2.068 1.638 1.125 C12 3Z5 12 3Z5 C13 C12 C 0 1 Y N N 27.295 9.529 3.135 0.846 1.542 0.447 C13 3Z5 13 3Z5 N3 N2 N 0 1 N N N 28.547 10.004 3.045 0.803 1.054 -0.850 N3 3Z5 14 3Z5 C11 C13 C 0 1 Y N N 25.343 8.502 2.120 2.100 2.123 2.429 C11 3Z5 15 3Z5 C14 C14 C 0 1 N N N 24.580 7.904 0.923 3.413 2.221 3.161 C14 3Z5 16 3Z5 C10 C15 C 0 1 Y N N 24.679 8.552 3.344 0.931 2.515 3.056 C10 3Z5 17 3Z5 C9 C16 C 0 1 Y N N 25.307 9.094 4.459 -0.278 2.431 2.398 C9 3Z5 18 3Z5 C8 C17 C 0 1 Y N N 26.617 9.573 4.371 -0.334 1.941 1.091 C8 3Z5 19 3Z5 C7 C18 C 0 1 N N N 27.319 10.178 5.612 -1.629 1.846 0.390 C7 3Z5 20 3Z5 O2 O1 O 0 1 N N N 28.295 10.902 5.434 -2.160 2.850 -0.048 O2 3Z5 21 3Z5 C1 C19 C 0 1 N N N 26.866 9.916 7.060 -2.276 0.543 0.221 C1 3Z5 22 3Z5 C3 C20 C 0 1 N N N 26.245 8.791 7.576 -1.767 -0.758 0.678 C3 3Z5 23 3Z5 O1 O2 O 0 1 N N N 25.913 7.778 6.955 -0.724 -0.959 1.271 O1 3Z5 24 3Z5 N2 N3 N 0 1 N N N 26.052 9.000 8.881 -2.676 -1.685 0.315 N2 3Z5 25 3Z5 C4 C21 C 0 1 Y N N 25.488 8.106 9.714 -2.577 -3.058 0.560 C4 3Z5 26 3Z5 C15 C22 C 0 1 Y N N 24.127 7.806 9.659 -2.795 -3.966 -0.468 C15 3Z5 27 3Z5 C16 C23 C 0 1 Y N N 23.582 6.864 10.539 -2.697 -5.322 -0.222 C16 3Z5 28 3Z5 C17 C24 C 0 1 Y N N 24.395 6.212 11.472 -2.382 -5.775 1.046 C17 3Z5 29 3Z5 C18 C25 C 0 1 Y N N 25.759 6.504 11.534 -2.166 -4.873 2.072 C18 3Z5 30 3Z5 C19 C26 C 0 1 Y N N 26.298 7.442 10.651 -2.256 -3.516 1.831 C19 3Z5 31 3Z5 N1 N4 N 0 1 N N N 26.509 10.115 9.205 -3.733 -1.052 -0.346 N1 3Z5 32 3Z5 C5 C27 C 0 1 N N N 26.470 10.680 10.577 -4.913 -1.728 -0.890 C5 3Z5 33 3Z5 C2 C28 C 0 1 N N N 27.033 10.766 8.156 -3.502 0.290 -0.402 C2 3Z5 34 3Z5 C6 C29 C 0 1 Y N N 27.631 12.041 8.146 -4.387 1.298 -1.013 C6 3Z5 35 3Z5 C20 C30 C 0 1 Y N N 28.751 12.280 8.956 -4.748 2.443 -0.296 C20 3Z5 36 3Z5 C21 C31 C 0 1 Y N N 29.367 13.530 8.989 -5.577 3.381 -0.875 C21 3Z5 37 3Z5 C22 C32 C 0 1 Y N N 28.863 14.564 8.199 -6.050 3.192 -2.161 C22 3Z5 38 3Z5 C23 C33 C 0 1 Y N N 27.747 14.333 7.392 -5.698 2.061 -2.877 C23 3Z5 39 3Z5 C24 C34 C 0 1 Y N N 27.128 13.081 7.362 -4.865 1.116 -2.314 C24 3Z5 40 3Z5 H1 H1 H 0 1 N N N 28.096 6.950 0.896 2.741 -0.837 0.322 H1 3Z5 41 3Z5 H2 H2 H 0 1 N N N 29.435 5.895 -0.881 4.184 -2.597 -0.700 H2 3Z5 42 3Z5 H3 H3 H 0 1 N N N 30.481 6.049 -3.135 6.306 -3.158 -1.813 H3 3Z5 43 3Z5 H4 H4 H 0 1 N N N 30.177 9.163 -5.304 9.077 -1.766 -1.692 H4 3Z5 44 3Z5 H5 H5 H 0 1 N N N 31.494 8.049 -4.804 8.170 -2.345 -3.111 H5 3Z5 45 3Z5 H6 H6 H 0 1 N N N 29.994 7.391 -5.541 8.689 -0.645 -3.020 H6 3Z5 46 3Z5 H7 H7 H 0 1 N N N 27.700 11.017 -1.911 6.226 2.561 -0.647 H7 3Z5 47 3Z5 H8 H8 H 0 1 N N N 26.644 10.941 0.317 4.158 3.203 0.457 H8 3Z5 48 3Z5 H9 H9 H 0 1 N N N 28.836 10.354 3.936 1.628 0.853 -1.320 H9 3Z5 49 3Z5 H10 H10 H 0 1 N N N 29.162 9.269 2.760 -0.051 0.915 -1.288 H10 3Z5 50 3Z5 H11 H11 H 0 1 N N N 24.762 6.820 0.876 3.858 3.199 2.980 H11 3Z5 51 3Z5 H12 H12 H 0 1 N N N 23.503 8.090 1.045 3.244 2.092 4.230 H12 3Z5 52 3Z5 H13 H13 H 0 1 N N N 24.930 8.375 -0.007 4.088 1.443 2.803 H13 3Z5 53 3Z5 H14 H14 H 0 1 N N N 23.673 8.168 3.426 0.965 2.890 4.068 H14 3Z5 54 3Z5 H15 H15 H 0 1 N N N 24.779 9.145 5.400 -1.185 2.740 2.897 H15 3Z5 55 3Z5 H16 H16 H 0 1 N N N 23.494 8.301 8.937 -3.040 -3.613 -1.459 H16 3Z5 56 3Z5 H17 H17 H 0 1 N N N 22.527 6.639 10.497 -2.866 -6.028 -1.021 H17 3Z5 57 3Z5 H18 H18 H 0 1 N N N 23.968 5.483 12.144 -2.307 -6.835 1.236 H18 3Z5 58 3Z5 H19 H19 H 0 1 N N N 26.391 6.010 12.257 -1.921 -5.231 3.061 H19 3Z5 59 3Z5 H20 H20 H 0 1 N N N 27.355 7.661 10.689 -2.083 -2.813 2.632 H20 3Z5 60 3Z5 H21 H21 H 0 1 N N N 25.994 9.959 11.258 -4.862 -2.792 -0.656 H21 3Z5 61 3Z5 H22 H22 H 0 1 N N N 27.495 10.884 10.919 -5.813 -1.301 -0.447 H22 3Z5 62 3Z5 H23 H23 H 0 1 N N N 25.892 11.616 10.572 -4.942 -1.595 -1.972 H23 3Z5 63 3Z5 H24 H24 H 0 1 N N N 29.144 11.480 9.566 -4.380 2.592 0.708 H24 3Z5 64 3Z5 H25 H25 H 0 1 N N N 30.227 13.697 9.621 -5.857 4.266 -0.323 H25 3Z5 65 3Z5 H26 H26 H 0 1 N N N 29.333 15.536 8.212 -6.699 3.930 -2.609 H26 3Z5 66 3Z5 H27 H27 H 0 1 N N N 27.357 15.134 6.782 -6.071 1.919 -3.880 H27 3Z5 67 3Z5 H28 H28 H 0 1 N N N 26.264 12.918 6.735 -4.590 0.234 -2.873 H28 3Z5 68 # 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 3Z5 C34 C32 SING N N 1 3Z5 C32 N4 DOUB Y N 2 3Z5 C32 C31 SING Y N 3 3Z5 N4 C26 SING Y N 4 3Z5 C31 C28 DOUB Y N 5 3Z5 C26 C29 DOUB Y N 6 3Z5 C26 C25 SING Y N 7 3Z5 C28 C25 SING Y N 8 3Z5 C29 C33 SING Y N 9 3Z5 C25 C27 DOUB Y N 10 3Z5 C33 C30 DOUB Y N 11 3Z5 C27 C30 SING Y N 12 3Z5 C30 C12 SING N N 13 3Z5 C14 C11 SING N N 14 3Z5 C12 C11 DOUB Y N 15 3Z5 C12 C13 SING Y N 16 3Z5 C11 C10 SING Y N 17 3Z5 N3 C13 SING N N 18 3Z5 C13 C8 DOUB Y N 19 3Z5 C10 C9 DOUB Y N 20 3Z5 C8 C9 SING Y N 21 3Z5 C8 C7 SING N N 22 3Z5 O2 C7 DOUB N N 23 3Z5 C7 C1 SING N N 24 3Z5 O1 C3 DOUB N N 25 3Z5 C1 C3 SING N N 26 3Z5 C1 C2 DOUB N N 27 3Z5 C24 C23 DOUB Y N 28 3Z5 C24 C6 SING Y N 29 3Z5 C23 C22 SING Y N 30 3Z5 C3 N2 SING N N 31 3Z5 C6 C2 SING N N 32 3Z5 C6 C20 DOUB Y N 33 3Z5 C2 N1 SING N N 34 3Z5 C22 C21 DOUB Y N 35 3Z5 N2 N1 SING N N 36 3Z5 N2 C4 SING N N 37 3Z5 C20 C21 SING Y N 38 3Z5 N1 C5 SING N N 39 3Z5 C15 C4 DOUB Y N 40 3Z5 C15 C16 SING Y N 41 3Z5 C4 C19 SING Y N 42 3Z5 C16 C17 DOUB Y N 43 3Z5 C19 C18 DOUB Y N 44 3Z5 C17 C18 SING Y N 45 3Z5 C27 H1 SING N N 46 3Z5 C28 H2 SING N N 47 3Z5 C31 H3 SING N N 48 3Z5 C34 H4 SING N N 49 3Z5 C34 H5 SING N N 50 3Z5 C34 H6 SING N N 51 3Z5 C29 H7 SING N N 52 3Z5 C33 H8 SING N N 53 3Z5 N3 H9 SING N N 54 3Z5 N3 H10 SING N N 55 3Z5 C14 H11 SING N N 56 3Z5 C14 H12 SING N N 57 3Z5 C14 H13 SING N N 58 3Z5 C10 H14 SING N N 59 3Z5 C9 H15 SING N N 60 3Z5 C15 H16 SING N N 61 3Z5 C16 H17 SING N N 62 3Z5 C17 H18 SING N N 63 3Z5 C18 H19 SING N N 64 3Z5 C19 H20 SING N N 65 3Z5 C5 H21 SING N N 66 3Z5 C5 H22 SING N N 67 3Z5 C5 H23 SING N N 68 3Z5 C20 H24 SING N N 69 3Z5 C21 H25 SING N N 70 3Z5 C22 H26 SING N N 71 3Z5 C23 H27 SING N N 72 3Z5 C24 H28 SING N N 73 # 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 3Z5 SMILES ACDLabs 12.01 "O=C2C(=C(N(N2c1ccccc1)C)c3ccccc3)C(=O)c6ccc(c(c5cc4ccc(nc4cc5)C)c6N)C" 3Z5 InChI InChI 1.03 "InChI=1S/C34H28N4O2/c1-21-14-18-27(31(35)29(21)25-17-19-28-24(20-25)16-15-22(2)36-28)33(39)30-32(23-10-6-4-7-11-23)37(3)38(34(30)40)26-12-8-5-9-13-26/h4-20H,35H2,1-3H3" 3Z5 InChIKey InChI 1.03 YPPSMYLMSKHYAY-UHFFFAOYSA-N 3Z5 SMILES_CANONICAL CACTVS 3.385 "CN1N(c2ccccc2)C(=O)C(=C1c3ccccc3)C(=O)c4ccc(C)c(c5ccc6nc(C)ccc6c5)c4N" 3Z5 SMILES CACTVS 3.385 "CN1N(c2ccccc2)C(=O)C(=C1c3ccccc3)C(=O)c4ccc(C)c(c5ccc6nc(C)ccc6c5)c4N" 3Z5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1c2ccc3c(c2)ccc(n3)C)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6" 3Z5 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1c2ccc3c(c2)ccc(n3)C)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6" # 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 3Z5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one" 3Z5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[2-azanyl-4-methyl-3-(2-methylquinolin-6-yl)phenyl]carbonyl-1-methyl-2,5-diphenyl-pyrazol-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3Z5 "Create component" 2014-12-11 RCSB 3Z5 "Initial release" 2015-01-28 RCSB #