data_0MM # _chem_comp.id 0MM _chem_comp.name "[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 Cl2 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-24 _chem_comp.pdbx_modified_date 2012-08-24 _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 462.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0MM _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 3TG6 _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 0MM C1 C1 C 0 1 Y N N 25.858 -33.533 21.121 5.139 1.982 -1.762 C1 0MM 1 0MM C2 C2 C 0 1 Y N N 24.762 -34.253 21.583 4.648 0.725 -1.455 C2 0MM 2 0MM C3 C3 C 0 1 Y N N 26.459 -35.711 15.472 -3.739 -1.154 -0.173 C3 0MM 3 0MM C4 C4 C 0 1 Y N N 27.223 -35.084 14.488 -5.077 -1.286 0.140 C4 0MM 4 0MM C5 C5 C 0 1 Y N N 25.532 -33.387 14.249 -5.288 1.098 0.275 C5 0MM 5 0MM C6 C6 C 0 1 Y N N 26.960 -34.243 20.682 5.389 2.879 -0.739 C6 0MM 6 0MM C7 C7 C 0 1 Y N N 24.794 -35.642 21.597 4.423 0.410 -0.113 C7 0MM 7 0MM C8 C8 C 0 1 Y N N 22.914 -37.381 21.427 2.761 -1.649 -0.333 C8 0MM 8 0MM C9 C9 C 0 1 Y N N 25.227 -35.175 15.846 -3.169 0.109 -0.263 C9 0MM 9 0MM C10 C10 C 0 1 Y N N 26.753 -33.922 13.882 -5.851 -0.162 0.364 C10 0MM 10 0MM C11 C11 C 0 1 Y N N 24.776 -34.015 15.224 -3.949 1.237 -0.038 C11 0MM 11 0MM C12 C12 C 0 1 Y N N 23.649 -36.369 22.079 3.898 -0.923 0.271 C12 0MM 12 0MM C13 C13 C 0 1 Y N N 21.939 -37.716 22.337 2.718 -2.810 0.397 C13 0MM 13 0MM C14 C14 C 0 1 Y N N 25.947 -36.260 21.140 4.699 1.370 0.861 C14 0MM 14 0MM C15 C15 C 0 1 N N N 23.082 -38.006 20.107 1.885 -1.227 -1.439 C15 0MM 15 0MM C16 C16 C 0 1 N N N 24.160 -35.083 18.073 -1.519 -0.344 -1.892 C16 0MM 16 0MM C17 C17 C 0 1 N N N 24.619 -37.268 16.978 -0.968 -0.337 0.469 C17 0MM 17 0MM C18 C18 C 0 1 N N N 23.138 -35.773 18.987 -0.073 -0.016 -2.282 C18 0MM 18 0MM C19 C19 C 0 1 N N N 23.351 -37.807 17.618 0.500 -0.008 0.177 C19 0MM 19 0MM C20 C20 C 0 1 N N N 20.831 -38.680 22.348 1.746 -3.949 0.223 C20 0MM 20 0MM N21 N21 N 0 1 Y N N 27.032 -35.591 20.680 5.167 2.555 0.520 N21 0MM 21 0MM N22 N22 N 0 1 Y N N 23.156 -36.100 23.289 4.342 -1.711 1.217 N22 0MM 22 0MM N23 N23 N 0 1 N N N 24.471 -35.823 16.833 -1.815 0.246 -0.580 N23 0MM 23 0MM N24 N24 N 0 1 N N N 23.193 -37.235 18.953 0.814 -0.448 -1.191 N24 0MM 24 0MM N25 N25 N 1 1 N N N 27.489 -33.249 12.880 -7.285 -0.307 0.699 N25 0MM 25 0MM O26 O26 O 0 1 N N N 28.608 -33.702 12.515 -7.783 -1.416 0.778 O26 0MM 26 0MM O27 O27 O 0 1 N N N 23.112 -39.231 20.104 2.129 -1.582 -2.577 O27 0MM 27 0MM O28 O28 O -1 1 N N N 26.981 -32.206 12.388 -7.968 0.682 0.896 O28 0MM 28 0MM O29 O29 O 0 1 Y N N 22.069 -36.956 23.452 3.708 -2.735 1.290 O29 0MM 29 0MM CL30 CL30 CL 0 0 N N N 23.274 -33.289 15.614 -3.243 2.819 -0.150 CL30 0MM 30 0MM CL31 CL31 CL 0 0 N N N 26.125 -37.983 21.105 4.427 1.001 2.535 CL31 0MM 31 0MM H1 H1 H 0 1 N N N 25.849 -32.453 21.106 5.330 2.259 -2.788 H1 0MM 32 0MM H2 H2 H 0 1 N N N 23.883 -33.731 21.932 4.445 0.005 -2.235 H2 0MM 33 0MM H3 H3 H 0 1 N N N 26.822 -36.612 15.945 -3.135 -2.033 -0.343 H3 0MM 34 0MM H4 H4 H 0 1 N N N 28.177 -35.499 14.197 -5.521 -2.268 0.211 H4 0MM 35 0MM H5 H5 H 0 1 N N N 25.170 -32.485 13.778 -5.895 1.974 0.450 H5 0MM 36 0MM H6 H6 H 0 1 N N N 27.812 -33.687 20.320 5.772 3.861 -0.975 H6 0MM 37 0MM H16 H16 H 0 1 N N N 23.749 -34.104 17.787 -2.199 0.068 -2.638 H16 0MM 38 0MM H16A H16A H 0 0 N N N 25.095 -34.968 18.640 -1.646 -1.425 -1.842 H16A 0MM 39 0MM H17 H17 H 0 1 N N N 25.487 -37.495 17.615 -1.102 -1.418 0.486 H17 0MM 40 0MM H17A H17A H 0 0 N N N 24.768 -37.731 15.992 -1.248 0.080 1.436 H17A 0MM 41 0MM H18 H18 H 0 1 N N N 23.336 -35.451 20.020 0.188 -0.545 -3.198 H18 0MM 42 0MM H18A H18A H 0 0 N N N 22.133 -35.465 18.664 0.030 1.059 -2.434 H18A 0MM 43 0MM H19 H19 H 0 1 N N N 22.484 -37.534 16.998 0.659 1.067 0.261 H19 0MM 44 0MM H19A H19A H 0 0 N N N 23.417 -38.902 17.695 1.141 -0.533 0.886 H19A 0MM 45 0MM H20 H20 H 0 1 N N N 20.287 -38.604 23.301 2.152 -4.667 -0.489 H20 0MM 46 0MM H20A H20A H 0 0 N N N 20.145 -38.460 21.516 1.586 -4.439 1.183 H20A 0MM 47 0MM H20B H20B H 0 0 N N N 21.230 -39.699 22.234 0.798 -3.563 -0.150 H20B 0MM 48 # 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 0MM C1 C2 DOUB Y N 1 0MM C1 C6 SING Y N 2 0MM C1 H1 SING N N 3 0MM C2 C7 SING Y N 4 0MM C2 H2 SING N N 5 0MM C3 C4 DOUB Y N 6 0MM C3 C9 SING Y N 7 0MM C3 H3 SING N N 8 0MM C4 C10 SING Y N 9 0MM C4 H4 SING N N 10 0MM C5 C10 DOUB Y N 11 0MM C5 C11 SING Y N 12 0MM C5 H5 SING N N 13 0MM C6 N21 DOUB Y N 14 0MM C6 H6 SING N N 15 0MM C7 C12 SING N N 16 0MM C7 C14 DOUB Y N 17 0MM C8 C12 SING Y N 18 0MM C8 C13 DOUB Y N 19 0MM C8 C15 SING N N 20 0MM C9 C11 DOUB Y N 21 0MM C9 N23 SING N N 22 0MM C10 N25 SING N N 23 0MM C11 CL30 SING N N 24 0MM C12 N22 DOUB Y N 25 0MM C13 C20 SING N N 26 0MM C13 O29 SING Y N 27 0MM C14 N21 SING Y N 28 0MM C14 CL31 SING N N 29 0MM C15 N24 SING N N 30 0MM C15 O27 DOUB N N 31 0MM C16 C18 SING N N 32 0MM C16 N23 SING N N 33 0MM C16 H16 SING N N 34 0MM C16 H16A SING N N 35 0MM C17 C19 SING N N 36 0MM C17 N23 SING N N 37 0MM C17 H17 SING N N 38 0MM C17 H17A SING N N 39 0MM C18 N24 SING N N 40 0MM C18 H18 SING N N 41 0MM C18 H18A SING N N 42 0MM C19 N24 SING N N 43 0MM C19 H19 SING N N 44 0MM C19 H19A SING N N 45 0MM C20 H20 SING N N 46 0MM C20 H20A SING N N 47 0MM C20 H20B SING N N 48 0MM N22 O29 SING Y N 49 0MM N25 O26 DOUB N N 50 0MM N25 O28 SING N N 51 # 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 0MM SMILES ACDLabs 12.01 "[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(Cl)nccc2)C)CC4" 0MM InChI InChI 1.03 "InChI=1S/C20H17Cl2N5O4/c1-12-17(18(24-31-12)14-3-2-6-23-19(14)22)20(28)26-9-7-25(8-10-26)16-5-4-13(27(29)30)11-15(16)21/h2-6,11H,7-10H2,1H3" 0MM InChIKey InChI 1.03 OVZFTYKFOMVVNQ-UHFFFAOYSA-N 0MM SMILES_CANONICAL CACTVS 3.370 "Cc1onc(c2cccnc2Cl)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O" 0MM SMILES CACTVS 3.370 "Cc1onc(c2cccnc2Cl)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O" 0MM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c(no1)c2cccnc2Cl)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]" 0MM SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(c(no1)c2cccnc2Cl)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[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 0MM "SYSTEMATIC NAME" ACDLabs 12.01 "[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone" 0MM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[4-(2-chloranyl-4-nitro-phenyl)piperazin-1-yl]-[3-(2-chloranylpyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0MM "Create component" 2011-08-24 RCSB 0MM "Initial release" 2012-08-24 RCSB #