data_0SS # _chem_comp.id 0SS _chem_comp.name "N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H49 N9 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-24 _chem_comp.pdbx_modified_date 2013-04-26 _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 639.833 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0SS _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 4F6W _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 0SS O31 O31 O 0 1 N N N 40.656 57.856 145.595 4.386 -1.326 0.869 O31 0SS 1 0SS C29 C29 C 0 1 N N N 39.652 58.502 145.807 4.387 -0.226 0.352 C29 0SS 2 0SS N30 N30 N 0 1 N N N 38.921 58.358 146.957 5.549 0.333 -0.042 N30 0SS 3 0SS C32 C32 C 0 1 Y N N 39.297 57.440 147.978 6.750 -0.352 0.143 C32 0SS 4 0SS N35 N35 N 0 1 Y N N 38.457 56.850 148.844 7.991 0.091 -0.199 N35 0SS 5 0SS C41 C41 C 0 1 Y N N 36.994 56.983 148.946 8.292 1.319 -0.802 C41 0SS 6 0SS C46 C46 C 0 1 Y N N 36.232 56.980 147.772 7.413 1.877 -1.722 C46 0SS 7 0SS C45 C45 C 0 1 Y N N 34.845 57.053 147.809 7.713 3.087 -2.315 C45 0SS 8 0SS C44 C44 C 0 1 Y N N 34.181 57.089 149.033 8.886 3.745 -1.994 C44 0SS 9 0SS C47 C47 C 0 1 N N N 32.669 57.150 149.065 9.210 5.066 -2.643 C47 0SS 10 0SS C43 C43 C 0 1 Y N N 34.930 57.071 150.209 9.763 3.193 -1.078 C43 0SS 11 0SS C42 C42 C 0 1 Y N N 36.330 56.999 150.169 9.466 1.985 -0.477 C42 0SS 12 0SS N36 N36 N 0 1 Y N N 39.081 56.017 149.570 8.913 -0.901 0.160 N36 0SS 13 0SS C34 C34 C 0 1 Y N N 40.385 56.006 149.263 8.259 -1.899 0.696 C34 0SS 14 0SS C37 C37 C 0 1 N N N 41.464 55.176 149.951 8.870 -3.173 1.220 C37 0SS 15 0SS C40 C40 C 0 1 N N N 42.469 54.523 148.998 8.253 -3.514 2.577 C40 0SS 16 0SS C39 C39 C 0 1 N N N 40.853 54.093 150.822 8.599 -4.312 0.235 C39 0SS 17 0SS C38 C38 C 0 1 N N N 42.230 56.127 150.873 10.380 -2.985 1.379 C38 0SS 18 0SS C33 C33 C 0 1 Y N N 40.558 56.919 148.253 6.897 -1.583 0.706 C33 0SS 19 0SS N28 N28 N 0 1 N N N 39.244 59.447 144.902 3.226 0.433 0.167 N28 0SS 20 0SS C27 C27 C 0 1 N N N 40.164 60.064 143.927 1.963 -0.176 0.590 C27 0SS 21 0SS C26 C26 C 0 1 N N N 39.513 60.277 142.570 0.807 0.772 0.269 C26 0SS 22 0SS N24 N24 N 0 1 N N N 38.681 59.145 142.132 -0.460 0.161 0.693 N24 0SS 23 0SS C23 C23 C 0 1 N N N 37.902 59.547 140.935 -1.562 1.130 0.621 C23 0SS 24 0SS C21 C21 C 0 1 N N N 37.236 58.405 140.150 -2.822 0.513 1.238 C21 0SS 25 0SS C25 C25 C 0 1 N N N 39.497 57.951 141.827 -0.755 -1.041 -0.098 C25 0SS 26 0SS C22 C22 C 0 1 N N N 38.564 56.835 141.331 -1.982 -1.747 0.490 C22 0SS 27 0SS N19 N19 N 0 1 N N N 38.104 57.217 139.973 -3.082 -0.776 0.578 N19 0SS 28 0SS C18 C18 C 0 1 N N N 38.381 56.604 138.745 -4.297 -1.058 0.068 C18 0SS 29 0SS O20 O20 O 0 1 N N N 37.894 57.079 137.751 -4.470 -2.087 -0.556 O20 0SS 30 0SS N17 N17 N 0 1 N N N 39.271 55.521 138.665 -5.321 -0.201 0.251 N17 0SS 31 0SS C10 C10 C 0 1 Y N N 39.456 54.916 137.403 -6.602 -0.541 -0.183 C10 0SS 32 0SS C12 C12 C 0 1 Y N N 39.029 53.693 136.941 -6.961 -1.699 -0.802 C12 0SS 33 0SS C11 C11 C 0 1 Y N N 39.287 53.727 135.587 -8.332 -1.637 -1.066 C11 0SS 34 0SS C13 C13 C 0 1 N N N 39.054 52.617 134.573 -9.149 -2.708 -1.742 C13 0SS 35 0SS C16 C16 C 0 1 N N N 40.432 52.002 134.339 -10.495 -2.126 -2.178 C16 0SS 36 0SS C15 C15 C 0 1 N N N 38.548 53.214 133.244 -8.395 -3.225 -2.970 C15 0SS 37 0SS C14 C14 C 0 1 N N N 38.109 51.519 135.089 -9.384 -3.862 -0.766 C14 0SS 38 0SS N9 N9 N 0 1 Y N N 39.817 54.933 135.283 -8.788 -0.491 -0.627 N9 0SS 39 0SS N8 N8 N 0 1 Y N N 39.903 55.614 136.336 -7.723 0.220 -0.060 N8 0SS 40 0SS C4 C4 C 0 1 Y N N 40.434 56.984 136.386 -7.797 1.493 0.522 C4 0SS 41 0SS C2 C2 C 0 1 Y N N 41.452 57.240 137.307 -8.663 2.446 0.003 C2 0SS 42 0SS C6 C6 C 0 1 Y N N 39.965 58.022 135.589 -7.008 1.802 1.622 C6 0SS 43 0SS C5 C5 C 0 1 Y N N 40.525 59.287 135.704 -7.083 3.057 2.193 C5 0SS 44 0SS C3 C3 C 0 1 Y N N 41.543 59.536 136.623 -7.943 4.006 1.671 C3 0SS 45 0SS C7 C7 C 0 1 N N N 42.140 60.908 136.740 -8.022 5.375 2.296 C7 0SS 46 0SS C1 C1 C 0 1 Y N N 42.007 58.509 137.425 -8.734 3.700 0.579 C1 0SS 47 0SS H1 H1 H 0 1 N N N 38.099 58.914 147.083 5.550 1.210 -0.455 H1 0SS 48 0SS H2 H2 H 0 1 N N N 36.733 56.920 146.817 6.497 1.363 -1.974 H2 0SS 49 0SS H3 H3 H 0 1 N N N 34.281 57.082 146.888 7.030 3.521 -3.031 H3 0SS 50 0SS H4 H4 H 0 1 N N N 32.261 56.129 149.082 8.804 5.877 -2.038 H4 0SS 51 0SS H5 H5 H 0 1 N N N 32.343 57.690 149.966 10.291 5.177 -2.720 H5 0SS 52 0SS H6 H6 H 0 1 N N N 32.304 57.676 148.170 8.769 5.099 -3.639 H6 0SS 53 0SS H7 H7 H 0 1 N N N 34.425 57.113 151.163 10.678 3.708 -0.829 H7 0SS 54 0SS H8 H8 H 0 1 N N N 36.894 56.956 151.089 10.149 1.556 0.241 H8 0SS 55 0SS H9 H9 H 0 1 N N N 43.205 53.948 149.579 7.177 -3.648 2.464 H9 0SS 56 0SS H10 H10 H 0 1 N N N 41.937 53.849 148.310 8.695 -4.436 2.956 H10 0SS 57 0SS H11 H11 H 0 1 N N N 42.986 55.303 148.420 8.446 -2.703 3.279 H11 0SS 58 0SS H12 H12 H 0 1 N N N 40.127 54.545 151.514 9.039 -4.069 -0.732 H12 0SS 59 0SS H13 H13 H 0 1 N N N 40.342 53.355 150.185 9.042 -5.233 0.614 H13 0SS 60 0SS H14 H14 H 0 1 N N N 41.647 53.594 151.397 7.523 -4.446 0.121 H14 0SS 61 0SS H15 H15 H 0 1 N N N 41.527 56.609 151.569 10.574 -2.174 2.081 H15 0SS 62 0SS H16 H16 H 0 1 N N N 42.980 55.559 151.444 10.823 -3.906 1.758 H16 0SS 63 0SS H17 H17 H 0 1 N N N 42.734 56.896 150.269 10.821 -2.742 0.412 H17 0SS 64 0SS H18 H18 H 0 1 N N N 41.487 57.181 147.768 6.102 -2.206 1.089 H18 0SS 65 0SS H19 H19 H 0 1 N N N 38.285 59.730 144.902 3.227 1.311 -0.245 H19 0SS 66 0SS H20 H20 H 0 1 N N N 41.037 59.407 143.801 1.819 -1.118 0.060 H20 0SS 67 0SS H21 H21 H 0 1 N N N 40.492 61.038 144.318 1.992 -0.365 1.663 H21 0SS 68 0SS H22 H22 H 0 1 N N N 40.306 60.435 141.825 0.951 1.714 0.799 H22 0SS 69 0SS H23 H23 H 0 1 N N N 38.879 61.174 142.625 0.778 0.961 -0.804 H23 0SS 70 0SS H25 H25 H 0 1 N N N 38.584 60.073 140.251 -1.291 2.031 1.171 H25 0SS 71 0SS H26 H26 H 0 1 N N N 37.110 60.236 141.264 -1.755 1.385 -0.421 H26 0SS 72 0SS H27 H27 H 0 1 N N N 36.959 58.783 139.155 -2.666 0.353 2.305 H27 0SS 73 0SS H28 H28 H 0 1 N N N 36.329 58.095 140.690 -3.669 1.182 1.088 H28 0SS 74 0SS H29 H29 H 0 1 N N N 40.022 57.619 142.735 -0.960 -0.756 -1.130 H29 0SS 75 0SS H30 H30 H 0 1 N N N 40.232 58.194 141.046 0.101 -1.714 -0.070 H30 0SS 76 0SS H31 H31 H 0 1 N N N 37.702 56.737 142.007 -2.274 -2.573 -0.158 H31 0SS 77 0SS H32 H32 H 0 1 N N N 39.108 55.880 141.290 -1.744 -2.127 1.483 H32 0SS 78 0SS H33 H33 H 0 1 N N N 39.757 55.190 139.474 -5.167 0.653 0.684 H33 0SS 79 0SS H34 H34 H 0 1 N N N 38.590 52.887 137.511 -6.304 -2.521 -1.045 H34 0SS 80 0SS H35 H35 H 0 1 N N N 40.806 51.571 135.279 -11.031 -1.758 -1.303 H35 0SS 81 0SS H36 H36 H 0 1 N N N 40.356 51.211 133.578 -10.326 -1.304 -2.873 H36 0SS 82 0SS H37 H37 H 0 1 N N N 41.126 52.781 133.990 -11.085 -2.901 -2.667 H37 0SS 83 0SS H38 H38 H 0 1 N N N 37.555 53.661 133.397 -8.986 -4.000 -3.459 H38 0SS 84 0SS H39 H39 H 0 1 N N N 39.249 53.988 132.899 -8.227 -2.403 -3.665 H39 0SS 85 0SS H40 H40 H 0 1 N N N 38.479 52.418 132.488 -7.437 -3.640 -2.659 H40 0SS 86 0SS H41 H41 H 0 1 N N N 38.498 51.115 136.036 -9.921 -3.494 0.109 H41 0SS 87 0SS H42 H42 H 0 1 N N N 37.109 51.945 135.255 -9.975 -4.637 -1.255 H42 0SS 88 0SS H43 H43 H 0 1 N N N 38.045 50.711 134.345 -8.426 -4.278 -0.455 H43 0SS 89 0SS H44 H44 H 0 1 N N N 41.813 56.440 137.937 -9.281 2.207 -0.850 H44 0SS 90 0SS H45 H45 H 0 1 N N N 39.167 57.845 134.883 -6.337 1.061 2.031 H45 0SS 91 0SS H46 H46 H 0 1 N N N 40.168 60.088 135.074 -6.470 3.298 3.049 H46 0SS 92 0SS H47 H47 H 0 1 N N N 41.580 61.489 137.487 -7.296 6.034 1.821 H47 0SS 93 0SS H48 H48 H 0 1 N N N 43.191 60.825 137.053 -9.025 5.779 2.159 H48 0SS 94 0SS H49 H49 H 0 1 N N N 42.086 61.415 135.766 -7.802 5.301 3.361 H49 0SS 95 0SS H50 H50 H 0 1 N N N 42.796 58.692 138.139 -9.407 4.441 0.175 H50 0SS 96 # 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 0SS C15 C13 SING N N 1 0SS C16 C13 SING N N 2 0SS C13 C14 SING N N 3 0SS C13 C11 SING N N 4 0SS N9 C11 DOUB Y N 5 0SS N9 N8 SING Y N 6 0SS C11 C12 SING Y N 7 0SS C6 C5 DOUB Y N 8 0SS C6 C4 SING Y N 9 0SS C5 C3 SING Y N 10 0SS N8 C4 SING N N 11 0SS N8 C10 SING Y N 12 0SS C4 C2 DOUB Y N 13 0SS C3 C7 SING N N 14 0SS C3 C1 DOUB Y N 15 0SS C12 C10 DOUB Y N 16 0SS C2 C1 SING Y N 17 0SS C10 N17 SING N N 18 0SS O20 C18 DOUB N N 19 0SS N17 C18 SING N N 20 0SS C18 N19 SING N N 21 0SS N19 C21 SING N N 22 0SS N19 C22 SING N N 23 0SS C21 C23 SING N N 24 0SS C23 N24 SING N N 25 0SS C22 C25 SING N N 26 0SS C25 N24 SING N N 27 0SS N24 C26 SING N N 28 0SS C26 C27 SING N N 29 0SS C27 N28 SING N N 30 0SS N28 C29 SING N N 31 0SS O31 C29 DOUB N N 32 0SS C29 N30 SING N N 33 0SS N30 C32 SING N N 34 0SS C46 C45 DOUB Y N 35 0SS C46 C41 SING Y N 36 0SS C45 C44 SING Y N 37 0SS C32 C33 DOUB Y N 38 0SS C32 N35 SING Y N 39 0SS C33 C34 SING Y N 40 0SS N35 C41 SING N N 41 0SS N35 N36 SING Y N 42 0SS C41 C42 DOUB Y N 43 0SS C40 C37 SING N N 44 0SS C44 C47 SING N N 45 0SS C44 C43 DOUB Y N 46 0SS C34 N36 DOUB Y N 47 0SS C34 C37 SING N N 48 0SS C37 C39 SING N N 49 0SS C37 C38 SING N N 50 0SS C42 C43 SING Y N 51 0SS N30 H1 SING N N 52 0SS C46 H2 SING N N 53 0SS C45 H3 SING N N 54 0SS C47 H4 SING N N 55 0SS C47 H5 SING N N 56 0SS C47 H6 SING N N 57 0SS C43 H7 SING N N 58 0SS C42 H8 SING N N 59 0SS C40 H9 SING N N 60 0SS C40 H10 SING N N 61 0SS C40 H11 SING N N 62 0SS C39 H12 SING N N 63 0SS C39 H13 SING N N 64 0SS C39 H14 SING N N 65 0SS C38 H15 SING N N 66 0SS C38 H16 SING N N 67 0SS C38 H17 SING N N 68 0SS C33 H18 SING N N 69 0SS N28 H19 SING N N 70 0SS C27 H20 SING N N 71 0SS C27 H21 SING N N 72 0SS C26 H22 SING N N 73 0SS C26 H23 SING N N 74 0SS C23 H25 SING N N 75 0SS C23 H26 SING N N 76 0SS C21 H27 SING N N 77 0SS C21 H28 SING N N 78 0SS C25 H29 SING N N 79 0SS C25 H30 SING N N 80 0SS C22 H31 SING N N 81 0SS C22 H32 SING N N 82 0SS N17 H33 SING N N 83 0SS C12 H34 SING N N 84 0SS C16 H35 SING N N 85 0SS C16 H36 SING N N 86 0SS C16 H37 SING N N 87 0SS C15 H38 SING N N 88 0SS C15 H39 SING N N 89 0SS C15 H40 SING N N 90 0SS C14 H41 SING N N 91 0SS C14 H42 SING N N 92 0SS C14 H43 SING N N 93 0SS C2 H44 SING N N 94 0SS C6 H45 SING N N 95 0SS C5 H46 SING N N 96 0SS C7 H47 SING N N 97 0SS C7 H48 SING N N 98 0SS C7 H49 SING N N 99 0SS C1 H50 SING N N 100 # 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 0SS SMILES ACDLabs 12.01 "O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCN5CCN(C(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CC5" 0SS InChI InChI 1.03 "InChI=1S/C36H49N9O2/c1-25-9-13-27(14-10-25)44-31(23-29(40-44)35(3,4)5)38-33(46)37-17-18-42-19-21-43(22-20-42)34(47)39-32-24-30(36(6,7)8)41-45(32)28-15-11-26(2)12-16-28/h9-16,23-24H,17-22H2,1-8H3,(H,39,47)(H2,37,38,46)" 0SS InChIKey InChI 1.03 DWTWTHMDBSOYDZ-UHFFFAOYSA-N 0SS SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)C(C)(C)C" 0SS SMILES CACTVS 3.370 "Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)C(C)(C)C" 0SS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C" 0SS SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)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 0SS "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide" 0SS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-4-[2-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]ethyl]piperazine-1-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 0SS "Create component" 2012-05-24 RCSB 0SS "Initial release" 2013-05-01 RCSB #