data_0MR # _chem_comp.id 0MR _chem_comp.name "N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H25 Cl N6 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-05 _chem_comp.pdbx_modified_date 2013-03-01 _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 576.988 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0MR _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 4DYN _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 0MR C1 C1 C 0 1 Y N N 25.764 -33.363 21.260 -1.544 2.530 0.997 C1 0MR 1 0MR C2 C2 C 0 1 Y N N 26.813 -34.068 20.670 -1.627 3.699 0.260 C2 0MR 2 0MR C3 C3 C 0 1 Y N N 32.165 -37.148 13.940 3.709 5.016 1.382 C3 0MR 3 0MR C4 C4 C 0 1 Y N N 32.588 -36.142 13.079 4.741 5.313 0.506 C4 0MR 4 0MR C5 C5 C 0 1 Y N N 24.635 -34.044 21.717 -2.474 1.527 0.815 C5 0MR 5 0MR C6 C6 C 0 1 Y N N 26.733 -35.453 20.539 -2.640 3.872 -0.663 C6 0MR 6 0MR C7 C7 C 0 1 Y N N 30.901 -37.077 14.516 3.226 3.717 1.418 C7 0MR 7 0MR C8 C8 C 0 1 Y N N 25.994 -35.026 15.620 1.931 -1.037 0.046 C8 0MR 8 0MR C9 C9 C 0 1 Y N N 25.014 -32.633 14.555 3.508 -3.188 -0.723 C9 0MR 9 0MR C10 C10 C 0 1 Y N N 31.717 -35.091 12.828 5.255 4.312 -0.303 C10 0MR 10 0MR C11 C11 C 0 1 Y N N 24.556 -35.431 21.583 -3.504 1.692 -0.109 C11 0MR 11 0MR C12 C12 C 0 1 Y N N 22.604 -37.092 21.408 -4.570 -0.689 0.379 C12 0MR 12 0MR C13 C13 C 0 1 Y N N 24.714 -34.579 15.961 1.386 -2.312 -0.016 C13 0MR 13 0MR C14 C14 C 0 1 Y N N 26.775 -34.272 14.742 3.266 -0.841 -0.277 C14 0MR 14 0MR C15 C15 C 0 1 Y N N 26.283 -33.082 14.219 4.053 -1.920 -0.661 C15 0MR 15 0MR C16 C16 C 0 1 Y N N 25.606 -36.136 20.997 -3.582 2.873 -0.855 C16 0MR 16 0MR C17 C17 C 0 1 Y N N 24.232 -33.378 15.425 2.179 -3.388 -0.396 C17 0MR 17 0MR C18 C18 C 0 1 Y N N 23.378 -36.108 22.062 -4.505 0.618 -0.309 C18 0MR 18 0MR C19 C19 C 0 1 Y N N 30.105 -35.988 14.204 3.787 2.762 0.573 C19 0MR 19 0MR C20 C20 C 0 1 Y N N 21.617 -37.375 22.316 -5.677 -1.274 -0.183 C20 0MR 20 0MR C21 C21 C 0 1 N N N 22.758 -37.727 20.087 -3.667 -1.232 1.407 C21 0MR 21 0MR C22 C22 C 0 1 N N N 28.755 -35.858 14.784 3.281 1.370 0.599 C22 0MR 22 0MR C23 C23 C 0 1 N N N 24.123 -36.810 16.843 -0.240 -2.101 1.685 C23 0MR 23 0MR C24 C24 C 0 1 N N N 23.791 -34.780 18.199 -0.837 -1.817 -0.648 C24 0MR 24 0MR C25 C25 C 0 1 N N N 22.954 -37.470 17.571 -1.672 -2.503 2.054 C25 0MR 25 0MR C26 C26 C 0 1 N N N 22.694 -35.487 18.998 -2.293 -2.208 -0.375 C26 0MR 26 0MR C27 C27 C 0 1 N N N 20.467 -38.289 22.331 -6.236 -2.636 0.138 C27 0MR 27 0MR C28 C28 C 0 1 N N N 26.694 -38.144 20.295 -4.597 4.275 -2.484 C28 0MR 28 0MR N29 N29 N 0 1 Y N N 30.483 -34.991 13.372 4.778 3.087 -0.248 N29 0MR 29 0MR N30 N30 N 0 1 Y N N 22.900 -35.803 23.269 -5.523 0.622 -1.132 N30 0MR 30 0MR N31 N31 N 0 1 N N N 23.955 -35.353 16.852 0.040 -2.513 0.303 N31 0MR 31 0MR N32 N32 N 0 1 N N N 22.808 -36.943 18.930 -2.587 -1.952 1.043 N32 0MR 32 0MR N33 N33 N 0 1 N N N 28.055 -34.707 14.389 3.820 0.442 -0.216 N33 0MR 33 0MR N34 N34 N 1 1 N N N 27.066 -32.303 13.331 5.476 -1.710 -1.011 N34 0MR 34 0MR O35 O35 O -1 1 N N N 26.561 -31.264 12.841 6.140 -2.634 -1.445 O35 0MR 35 0MR O36 O36 O 0 1 N N N 22.834 -38.955 20.090 -3.895 -1.030 2.585 O36 0MR 36 0MR O37 O37 O 0 1 N N N 28.306 -36.704 15.552 2.381 1.065 1.356 O37 0MR 37 0MR O38 O38 O 0 1 N N N 28.098 -32.834 12.863 5.984 -0.612 -0.865 O38 0MR 38 0MR O39 O39 O 0 1 Y N N 21.779 -36.609 23.424 -6.162 -0.400 -1.068 O39 0MR 39 0MR O40 O40 O 0 1 N N N 25.555 -37.496 20.862 -4.578 3.042 -1.762 O40 0MR 40 0MR CL4 CL4 CL 0 0 N N N 22.673 -32.738 15.789 1.498 -4.983 -0.475 CL4 0MR 41 0MR H1 H1 H 0 1 N N N 25.826 -32.290 21.363 -0.746 2.400 1.713 H1 0MR 42 0MR H2 H2 H 0 1 N N N 27.686 -33.541 20.315 -0.895 4.480 0.408 H2 0MR 43 0MR H3 H3 H 0 1 N N N 32.815 -37.981 14.161 3.294 5.777 2.025 H3 0MR 44 0MR H4 H4 H 0 1 N N N 33.565 -36.177 12.619 5.140 6.315 0.453 H4 0MR 45 0MR H5 H5 H 0 1 N N N 23.823 -33.498 22.174 -2.404 0.614 1.388 H5 0MR 46 0MR H6 H6 H 0 1 N N N 27.545 -35.999 20.082 -2.699 4.786 -1.234 H6 0MR 47 0MR H7 H7 H 0 1 N N N 30.551 -37.848 15.186 2.426 3.449 2.093 H7 0MR 48 0MR H8 H8 H 0 1 N N N 26.376 -35.948 16.033 1.317 -0.199 0.340 H8 0MR 49 0MR H9 H9 H 0 1 N N N 24.637 -31.709 14.142 4.120 -4.024 -1.026 H9 0MR 50 0MR H10 H10 H 0 1 N N N 32.044 -34.308 12.160 6.059 4.540 -0.987 H10 0MR 51 0MR H11 H11 H 0 1 N N N 24.154 -37.168 15.803 -0.132 -1.020 1.771 H11 0MR 52 0MR H12 H12 H 0 1 N N N 25.064 -37.072 17.350 0.461 -2.592 2.360 H12 0MR 53 0MR H13 H13 H 0 1 N N N 24.742 -34.875 18.743 -0.568 -2.103 -1.665 H13 0MR 54 0MR H14 H14 H 0 1 N N N 23.529 -33.716 18.102 -0.720 -0.740 -0.530 H14 0MR 55 0MR H15 H15 H 0 1 N N N 22.028 -37.277 17.010 -1.755 -3.590 2.070 H15 0MR 56 0MR H16 H16 H 0 1 N N N 23.131 -38.554 17.624 -1.924 -2.100 3.035 H16 0MR 57 0MR H17 H17 H 0 1 N N N 22.766 -35.175 20.050 -2.956 -1.610 -1.000 H17 0MR 58 0MR H18 H18 H 0 1 N N N 21.715 -35.190 18.594 -2.437 -3.265 -0.596 H18 0MR 59 0MR H19 H19 H 0 1 N N N 19.923 -38.180 23.281 -6.962 -2.550 0.947 H19 0MR 60 0MR H20 H20 H 0 1 N N N 19.795 -38.047 21.494 -6.726 -3.045 -0.746 H20 0MR 61 0MR H21 H21 H 0 1 N N N 20.821 -39.325 22.228 -5.427 -3.298 0.444 H21 0MR 62 0MR H22 H22 H 0 1 N N N 26.514 -39.228 20.248 -4.695 5.104 -1.783 H22 0MR 63 0MR H23 H23 H 0 1 N N N 26.869 -37.757 19.280 -3.669 4.381 -3.045 H23 0MR 64 0MR H24 H24 H 0 1 N N N 27.577 -37.946 20.920 -5.442 4.280 -3.173 H24 0MR 65 0MR H25 H25 H 0 1 N N N 28.548 -34.107 13.759 4.591 0.664 -0.761 H25 0MR 66 # 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 0MR C10 C4 DOUB Y N 1 0MR C10 N29 SING Y N 2 0MR O35 N34 SING N N 3 0MR O38 N34 DOUB N N 4 0MR C4 C3 SING Y N 5 0MR N34 C15 SING N N 6 0MR N29 C19 DOUB Y N 7 0MR C3 C7 DOUB Y N 8 0MR C19 C7 SING Y N 9 0MR C19 C22 SING N N 10 0MR C15 C9 DOUB Y N 11 0MR C15 C14 SING Y N 12 0MR N33 C14 SING N N 13 0MR N33 C22 SING N N 14 0MR C9 C17 SING Y N 15 0MR C14 C8 DOUB Y N 16 0MR C22 O37 DOUB N N 17 0MR C17 CL4 SING N N 18 0MR C17 C13 DOUB Y N 19 0MR C8 C13 SING Y N 20 0MR C13 N31 SING N N 21 0MR C23 N31 SING N N 22 0MR C23 C25 SING N N 23 0MR N31 C24 SING N N 24 0MR C25 N32 SING N N 25 0MR C24 C26 SING N N 26 0MR N32 C26 SING N N 27 0MR N32 C21 SING N N 28 0MR C21 O36 DOUB N N 29 0MR C21 C12 SING N N 30 0MR C28 O40 SING N N 31 0MR C6 C2 DOUB Y N 32 0MR C6 C16 SING Y N 33 0MR C2 C1 SING Y N 34 0MR O40 C16 SING N N 35 0MR C16 C11 DOUB Y N 36 0MR C1 C5 DOUB Y N 37 0MR C12 C18 SING Y N 38 0MR C12 C20 DOUB Y N 39 0MR C11 C5 SING Y N 40 0MR C11 C18 SING N N 41 0MR C18 N30 DOUB Y N 42 0MR C20 C27 SING N N 43 0MR C20 O39 SING Y N 44 0MR N30 O39 SING Y N 45 0MR C1 H1 SING N N 46 0MR C2 H2 SING N N 47 0MR C3 H3 SING N N 48 0MR C4 H4 SING N N 49 0MR C5 H5 SING N N 50 0MR C6 H6 SING N N 51 0MR C7 H7 SING N N 52 0MR C8 H8 SING N N 53 0MR C9 H9 SING N N 54 0MR C10 H10 SING N N 55 0MR C23 H11 SING N N 56 0MR C23 H12 SING N N 57 0MR C24 H13 SING N N 58 0MR C24 H14 SING N N 59 0MR C25 H15 SING N N 60 0MR C25 H16 SING N N 61 0MR C26 H17 SING N N 62 0MR C26 H18 SING N N 63 0MR C27 H19 SING N N 64 0MR C27 H20 SING N N 65 0MR C27 H21 SING N N 66 0MR C28 H22 SING N N 67 0MR C28 H23 SING N N 68 0MR C28 H24 SING N N 69 0MR N33 H25 SING N N 70 # 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 0MR InChI InChI 1.03 "InChI=1S/C28H25ClN6O6/c1-17-25(26(32-41-17)18-7-3-4-9-24(18)40-2)28(37)34-13-11-33(12-14-34)22-16-21(23(35(38)39)15-19(22)29)31-27(36)20-8-5-6-10-30-20/h3-10,15-16H,11-14H2,1-2H3,(H,31,36)" 0MR InChIKey InChI 1.03 QSXDDWUUADOGGK-UHFFFAOYSA-N 0MR SMILES_CANONICAL CACTVS 3.370 "COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5ccccn5)c(cc4Cl)[N+]([O-])=O" 0MR SMILES CACTVS 3.370 "COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5ccccn5)c(cc4Cl)[N+]([O-])=O" 0MR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5ccccn5" 0MR SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5ccccn5" # 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 0MR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-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 0MR "Create component" 2012-03-05 RCSB 0MR "Initial release" 2013-03-06 RCSB #