data_0MH # _chem_comp.id 0MH _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]thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H24 Cl N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-01 _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 582.027 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0MH _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 4DYB _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 0MH C1 C1 C 0 1 Y N N 25.624 -33.337 21.189 -1.582 2.526 1.053 C1 0MH 1 0MH C2 C2 C 0 1 Y N N 26.748 -33.959 20.653 -1.646 3.708 0.336 C2 0MH 2 0MH C3 C3 C 0 1 Y N N 31.963 -35.221 12.717 3.956 4.895 1.258 C3 0MH 3 0MH C4 C4 C 0 1 Y N N 24.527 -34.100 21.579 -2.521 1.537 0.848 C4 0MH 4 0MH C5 C5 C 0 1 Y N N 26.775 -35.343 20.506 -2.650 3.908 -0.591 C5 0MH 5 0MH C6 C6 C 0 1 Y N N 30.667 -34.737 13.063 3.292 3.709 1.462 C6 0MH 6 0MH C7 C7 C 0 1 Y N N 25.977 -34.860 15.365 1.861 -1.064 0.068 C7 0MH 7 0MH C8 C8 C 0 1 Y N N 24.820 -32.451 14.571 3.419 -3.218 -0.725 C8 0MH 8 0MH C9 C9 C 0 1 Y N N 32.225 -36.452 13.283 4.924 4.852 0.335 C9 0MH 9 0MH C10 C10 C 0 1 Y N N 24.546 -35.485 21.438 -3.542 1.729 -0.081 C10 0MH 10 0MH C11 C11 C 0 1 Y N N 22.720 -37.262 21.167 -4.639 -0.648 0.358 C11 0MH 11 0MH C12 C12 C 0 1 Y N N 24.692 -34.534 15.788 1.301 -2.330 -0.020 C12 0MH 12 0MH C13 C13 C 0 1 Y N N 26.675 -33.980 14.543 3.201 -0.877 -0.242 C13 0MH 13 0MH C14 C14 C 0 1 Y N N 26.099 -32.779 14.147 3.978 -1.958 -0.638 C14 0MH 14 0MH C15 C15 C 0 1 Y N N 25.678 -36.109 20.899 -3.601 2.923 -0.808 C15 0MH 15 0MH C16 C16 C 0 1 Y N N 24.125 -33.328 15.392 2.086 -3.409 -0.412 C16 0MH 16 0MH C17 C17 C 0 1 Y N N 23.380 -36.226 21.855 -4.554 0.670 -0.306 C17 0MH 17 0MH C18 C18 C 0 1 Y N N 29.993 -35.624 13.878 3.749 2.691 0.673 C18 0MH 18 0MH C19 C19 C 0 1 Y N N 21.686 -37.604 21.995 -5.748 -1.211 -0.221 C19 0MH 19 0MH C20 C20 C 0 1 N N N 22.996 -37.904 19.880 -3.749 -1.218 1.384 C20 0MH 20 0MH C21 C21 C 0 1 N N N 28.647 -35.516 14.456 3.233 1.319 0.672 C21 0MH 21 0MH C22 C22 C 0 1 N N N 24.370 -36.838 16.615 -0.335 -2.130 1.673 C22 0MH 22 0MH C23 C23 C 0 1 N N N 23.889 -34.900 18.008 -0.910 -1.801 -0.660 C23 0MH 23 0MH C24 C24 C 0 1 N N N 23.327 -37.648 17.380 -1.774 -2.522 2.025 C24 0MH 24 0MH C25 C25 C 0 1 N N N 22.862 -35.688 18.818 -2.373 -2.179 -0.404 C25 0MH 25 0MH C26 C26 C 0 1 N N N 20.610 -38.601 21.905 -6.325 -2.572 0.072 C26 0MH 26 0MH C27 C27 C 0 1 N N N 27.009 -37.996 20.313 -4.589 4.364 -2.420 C27 0MH 27 0MH N28 N28 N 0 1 Y N N 22.784 -35.945 23.018 -5.566 0.699 -1.137 N28 0MH 28 0MH N29 N29 N 0 1 N N N 24.016 -35.417 16.637 -0.049 -2.522 0.287 N29 0MH 29 0MH N30 N30 N 0 1 N N N 23.071 -37.128 18.727 -2.675 -1.944 1.016 N30 0MH 30 0MH N31 N31 N 0 1 N N N 27.954 -34.340 14.131 3.768 0.399 -0.155 N31 0MH 31 0MH N32 N32 N 1 1 N N N 26.785 -31.867 13.308 5.407 -1.758 -0.968 N32 0MH 32 0MH O33 O33 O 0 1 N N N 26.117 -30.994 12.703 5.925 -0.669 -0.800 O33 0MH 33 0MH O34 O34 O 0 1 N N N 23.139 -39.120 19.921 -3.984 -1.033 2.563 O34 0MH 34 0MH O35 O35 O 0 1 N N N 28.192 -36.406 15.166 2.322 1.011 1.418 O35 0MH 35 0MH O36 O36 O -1 1 N N N 28.039 -31.813 13.366 6.065 -2.684 -1.409 O36 0MH 36 0MH O37 O37 O 0 1 Y N N 21.709 -36.823 23.105 -6.216 -0.317 -1.095 O37 0MH 37 0MH O38 O38 O 0 1 N N N 25.756 -37.465 20.740 -4.589 3.118 -1.719 O38 0MH 38 0MH S39 S39 S 0 1 Y N N 30.910 -37.026 14.220 5.055 3.290 -0.340 S39 0MH 39 0MH CL4 CL4 CL 0 0 N N N 22.545 -32.865 15.883 1.388 -4.995 -0.523 CL4 0MH 40 0MH H1 H1 H 0 1 N N N 25.603 -32.263 21.302 -0.791 2.375 1.773 H1 0MH 41 0MH H2 H2 H 0 1 N N N 27.600 -33.367 20.351 -0.907 4.478 0.502 H2 0MH 42 0MH H3 H3 H 0 1 N N N 32.658 -34.687 12.086 3.712 5.797 1.800 H3 0MH 43 0MH H4 H4 H 0 1 N N N 23.656 -33.615 21.994 -2.466 0.614 1.406 H4 0MH 44 0MH H5 H5 H 0 1 N N N 27.647 -35.824 20.087 -2.695 4.833 -1.147 H5 0MH 45 0MH H6 H6 H 0 1 N N N 30.263 -33.793 12.729 2.489 3.593 2.175 H6 0MH 46 0MH H7 H7 H 0 1 N N N 26.430 -35.791 15.673 1.253 -0.224 0.372 H7 0MH 47 0MH H8 H8 H 0 1 N N N 24.368 -31.519 14.264 4.027 -4.058 -1.029 H8 0MH 48 0MH H9 H9 H 0 1 N N N 33.151 -36.991 13.151 5.540 5.694 0.054 H9 0MH 49 0MH H10 H10 H 0 1 N N N 24.410 -37.187 15.573 -0.215 -1.052 1.778 H10 0MH 50 0MH H11 H11 H 0 1 N N N 25.355 -36.975 17.086 0.356 -2.640 2.345 H11 0MH 51 0MH H12 H12 H 0 1 N N N 24.867 -34.971 18.507 -0.637 -2.072 -1.679 H12 0MH 52 0MH H13 H13 H 0 1 N N N 23.575 -33.847 17.964 -0.783 -0.727 -0.522 H13 0MH 53 0MH H14 H14 H 0 1 N N N 22.385 -37.630 16.813 -1.869 -3.608 2.021 H14 0MH 54 0MH H15 H15 H 0 1 N N N 23.683 -38.685 17.467 -2.029 -2.133 3.010 H15 0MH 55 0MH H16 H16 H 0 1 N N N 22.937 -35.386 19.873 -3.024 -1.563 -1.023 H16 0MH 56 0MH H17 H17 H 0 1 N N N 21.857 -35.452 18.439 -2.526 -3.231 -0.644 H17 0MH 57 0MH H18 H18 H 0 1 N N N 19.975 -38.538 22.801 -7.055 -2.491 0.877 H18 0MH 58 0MH H19 H19 H 0 1 N N N 20.001 -38.404 21.010 -6.811 -2.960 -0.823 H19 0MH 59 0MH H20 H20 H 0 1 N N N 21.048 -39.608 21.836 -5.525 -3.248 0.373 H20 0MH 60 0MH H21 H21 H 0 1 N N N 26.934 -39.090 20.226 -4.683 5.182 -1.706 H21 0MH 61 0MH H22 H22 H 0 1 N N N 27.274 -37.568 19.335 -3.655 4.469 -2.973 H22 0MH 62 0MH H23 H23 H 0 1 N N N 27.786 -37.739 21.049 -5.428 4.390 -3.115 H23 0MH 63 0MH H24 H24 H 0 1 N N N 28.431 -33.690 13.539 4.546 0.621 -0.690 H24 0MH 64 # 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 0MH O33 N32 DOUB N N 1 0MH C3 C6 SING Y N 2 0MH C3 C9 DOUB Y N 3 0MH C6 C18 DOUB Y N 4 0MH C9 S39 SING Y N 5 0MH N32 O36 SING N N 6 0MH N32 C14 SING N N 7 0MH C18 S39 SING Y N 8 0MH C18 C21 SING N N 9 0MH N31 C21 SING N N 10 0MH N31 C13 SING N N 11 0MH C14 C13 DOUB Y N 12 0MH C14 C8 SING Y N 13 0MH C21 O35 DOUB N N 14 0MH C13 C7 SING Y N 15 0MH C8 C16 DOUB Y N 16 0MH C7 C12 DOUB Y N 17 0MH C16 C12 SING Y N 18 0MH C16 CL4 SING N N 19 0MH C12 N29 SING N N 20 0MH C22 N29 SING N N 21 0MH C22 C24 SING N N 22 0MH N29 C23 SING N N 23 0MH C24 N30 SING N N 24 0MH C23 C25 SING N N 25 0MH N30 C25 SING N N 26 0MH N30 C20 SING N N 27 0MH C20 O34 DOUB N N 28 0MH C20 C11 SING N N 29 0MH C27 O38 SING N N 30 0MH C5 C2 DOUB Y N 31 0MH C5 C15 SING Y N 32 0MH C2 C1 SING Y N 33 0MH O38 C15 SING N N 34 0MH C15 C10 DOUB Y N 35 0MH C11 C17 SING Y N 36 0MH C11 C19 DOUB Y N 37 0MH C1 C4 DOUB Y N 38 0MH C10 C4 SING Y N 39 0MH C10 C17 SING N N 40 0MH C17 N28 DOUB Y N 41 0MH C26 C19 SING N N 42 0MH C19 O37 SING Y N 43 0MH N28 O37 SING Y N 44 0MH C1 H1 SING N N 45 0MH C2 H2 SING N N 46 0MH C3 H3 SING N N 47 0MH C4 H4 SING N N 48 0MH C5 H5 SING N N 49 0MH C6 H6 SING N N 50 0MH C7 H7 SING N N 51 0MH C8 H8 SING N N 52 0MH C9 H9 SING N N 53 0MH C22 H10 SING N N 54 0MH C22 H11 SING N N 55 0MH C23 H12 SING N N 56 0MH C23 H13 SING N N 57 0MH C24 H14 SING N N 58 0MH C24 H15 SING N N 59 0MH C25 H16 SING N N 60 0MH C25 H17 SING N N 61 0MH C26 H18 SING N N 62 0MH C26 H19 SING N N 63 0MH C26 H20 SING N N 64 0MH C27 H21 SING N N 65 0MH C27 H22 SING N N 66 0MH C27 H23 SING N N 67 0MH N31 H24 SING N N 68 # 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 0MH InChI InChI 1.03 "InChI=1S/C27H24ClN5O6S/c1-16-24(25(30-39-16)17-6-3-4-7-22(17)38-2)27(35)32-11-9-31(10-12-32)20-15-19(21(33(36)37)14-18(20)28)29-26(34)23-8-5-13-40-23/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)" 0MH InChIKey InChI 1.03 HDEDVIXSWBFUIT-UHFFFAOYSA-N 0MH SMILES_CANONICAL CACTVS 3.370 "COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5sccc5)c(cc4Cl)[N+]([O-])=O" 0MH SMILES CACTVS 3.370 "COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5sccc5)c(cc4Cl)[N+]([O-])=O" 0MH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5cccs5" 0MH SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5cccs5" # 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 0MH "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]thiophene-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 0MH "Create component" 2012-03-01 RCSB 0MH "Initial release" 2013-03-06 RCSB #