data_0MF # _chem_comp.id 0MF _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]furan-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H24 Cl N5 O7" _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 565.962 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0MF _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 4DYA _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 0MF C1 C1 C 0 1 Y N N 0.420 -28.932 14.255 1.631 2.516 -1.039 C1 0MF 1 0MF C2 C2 C 0 1 Y N N -0.537 -29.717 13.608 1.791 3.687 -0.319 C2 0MF 2 0MF C3 C3 C 0 1 Y N N -4.939 -38.076 11.231 -3.822 5.271 -1.077 C3 0MF 3 0MF C4 C4 C 0 1 Y N N 1.520 -28.453 13.544 2.491 1.455 -0.842 C4 0MF 4 0MF C5 C5 C 0 1 Y N N -0.391 -30.022 12.253 2.816 3.806 0.600 C5 0MF 5 0MF C6 C6 C 0 1 Y N N -3.939 -37.158 10.833 -3.140 4.090 -1.411 C6 0MF 6 0MF C7 C7 C 0 1 Y N N 0.675 -34.995 12.941 -2.079 -0.796 -0.049 C7 0MF 7 0MF C8 C8 C 0 1 Y N N 1.677 -35.633 15.482 -3.800 -2.826 0.734 C8 0MF 8 0MF C9 C9 C 0 1 Y N N -4.590 -38.499 12.495 -4.723 4.953 -0.122 C9 0MF 9 0MF C10 C10 C 0 1 Y N N 1.667 -28.758 12.191 3.528 1.563 0.083 C10 0MF 10 0MF C11 C11 C 0 1 Y N N 3.657 -28.934 10.583 4.432 -0.891 -0.370 C11 0MF 11 0MF C12 C12 C 0 1 Y N N 1.853 -34.405 13.395 -1.620 -2.103 0.032 C12 0MF 12 0MF C13 C13 C 0 1 Y N N 0.004 -35.906 13.759 -3.400 -0.506 0.263 C13 0MF 13 0MF C14 C14 C 0 1 Y N N 0.505 -36.220 15.021 -4.259 -1.525 0.654 C14 0MF 14 0MF C15 C15 C 0 1 Y N N 0.712 -29.541 11.544 3.691 2.750 0.805 C15 0MF 15 0MF C16 C16 C 0 1 Y N N 2.343 -34.725 14.664 -2.486 -3.118 0.425 C16 0MF 16 0MF C17 C17 C 0 1 Y N N 2.818 -28.252 11.488 4.454 0.427 0.299 C17 0MF 17 0MF C18 C18 C 0 1 Y N N -3.050 -37.083 11.883 -3.667 3.099 -0.633 C18 0MF 18 0MF C19 C19 C 0 1 Y N N 4.578 -27.979 10.232 5.496 -1.542 0.202 C19 0MF 19 0MF C20 C20 C 0 1 N N N 3.637 -30.313 10.059 3.496 -1.386 -1.393 C20 0MF 20 0MF C21 C21 C 0 1 N N N -1.810 -36.302 12.062 -3.260 1.690 -0.640 C21 0MF 21 0MF C22 C22 C 0 1 N N N 2.447 -33.614 11.116 0.019 -2.026 -1.668 C22 0MF 22 0MF C23 C23 C 0 1 N N N 2.487 -32.084 13.044 0.629 -1.751 0.663 C23 0MF 23 0MF C24 C24 C 0 1 N N N 3.583 -32.816 10.481 1.421 -2.528 -2.028 C24 0MF 24 0MF C25 C25 C 0 1 N N N 3.571 -31.241 12.374 2.056 -2.242 0.398 C25 0MF 25 0MF C26 C26 C 0 1 N N N 5.739 -27.975 9.333 5.963 -2.943 -0.098 C26 0MF 26 0MF C27 C27 C 0 1 N N N -0.191 -30.664 9.643 4.803 4.107 2.409 C27 0MF 27 0MF N28 N28 N 0 1 Y N N 3.206 -26.986 11.684 5.469 0.373 1.125 N28 0MF 28 0MF N29 N29 N 0 1 N N N 2.518 -33.482 12.575 -0.291 -2.399 -0.282 N29 0MF 29 0MF N30 N30 N 0 1 N N N 3.592 -31.416 10.923 2.369 -2.026 -1.023 N30 0MF 30 0MF N31 N31 N 0 1 N N N -1.169 -36.501 13.298 -3.865 0.811 0.183 N31 0MF 31 0MF N32 N32 N 1 1 N N N -0.166 -37.140 15.860 -5.668 -1.216 0.986 N32 0MF 32 0MF O33 O33 O 0 1 N N N 0.130 -37.167 17.075 -6.397 -2.089 1.422 O33 0MF 33 0MF O34 O34 O 0 1 N N N 3.669 -30.406 8.834 3.739 -1.216 -2.573 O34 0MF 34 0MF O35 O35 O 0 1 N N N -1.395 -35.544 11.185 -2.377 1.316 -1.388 O35 0MF 35 0MF O36 O36 O -1 1 N N N -1.176 -37.730 15.411 -6.099 -0.088 0.824 O36 0MF 36 0MF O37 O37 O 0 1 Y N N -3.440 -37.899 12.905 -4.630 3.643 0.139 O37 0MF 37 0MF O38 O38 O 0 1 Y N N 4.323 -26.814 10.882 6.037 -0.690 1.077 O38 0MF 38 0MF O39 O39 O 0 1 N N N 0.830 -29.852 10.220 4.699 2.865 1.708 O39 0MF 39 0MF CL4 CL4 CL 0 0 N N N 3.795 -34.034 15.274 -1.914 -4.754 0.526 CL4 0MF 40 0MF H1 H1 H 0 1 N N N 0.308 -28.697 15.303 0.827 2.431 -1.755 H1 0MF 41 0MF H2 H2 H 0 1 N N N -1.390 -30.088 14.156 1.112 4.511 -0.475 H2 0MF 42 0MF H3 H3 H 0 1 N N N -5.802 -38.383 10.659 -3.654 6.250 -1.501 H3 0MF 43 0MF H4 H4 H 0 1 N N N 2.260 -27.844 14.042 2.360 0.541 -1.403 H4 0MF 44 0MF H5 H5 H 0 1 N N N -1.131 -30.630 11.753 2.936 4.722 1.159 H5 0MF 45 0MF H6 H6 H 0 1 N N N -3.884 -36.624 9.896 -2.352 3.985 -2.143 H6 0MF 46 0MF H7 H7 H 0 1 N N N 0.284 -34.750 11.964 -1.407 -0.005 -0.349 H7 0MF 47 0MF H8 H8 H 0 1 N N N 2.065 -35.877 16.460 -4.471 -3.616 1.039 H8 0MF 48 0MF H9 H9 H 0 1 N N N -5.153 -39.210 13.081 -5.406 5.642 0.353 H9 0MF 49 0MF H10 H10 H 0 1 N N N 1.481 -33.227 10.759 -0.016 -0.941 -1.769 H10 0MF 50 0MF H11 H11 H 0 1 N N N 2.542 -34.674 10.838 -0.713 -2.477 -2.338 H11 0MF 51 0MF H12 H12 H 0 1 N N N 2.645 -32.069 14.132 0.341 -2.003 1.683 H12 0MF 52 0MF H13 H13 H 0 1 N N N 1.503 -31.651 12.811 0.586 -0.670 0.530 H13 0MF 53 0MF H14 H14 H 0 1 N N N 3.466 -32.842 9.388 1.430 -3.618 -2.028 H14 0MF 54 0MF H15 H15 H 0 1 N N N 4.541 -33.281 10.758 1.701 -2.157 -3.014 H15 0MF 55 0MF H16 H16 H 0 1 N N N 4.550 -31.536 12.780 2.757 -1.682 1.017 H16 0MF 56 0MF H17 H17 H 0 1 N N N 3.385 -30.181 12.600 2.128 -3.304 0.635 H17 0MF 57 0MF H18 H18 H 0 1 N N N 6.213 -26.983 9.350 6.694 -2.917 -0.906 H18 0MF 58 0MF H19 H19 H 0 1 N N N 6.463 -28.733 9.666 6.422 -3.372 0.793 H19 0MF 59 0MF H20 H20 H 0 1 N N N 5.410 -28.206 8.309 5.111 -3.553 -0.398 H20 0MF 60 0MF H21 H21 H 0 1 N N N 0.032 -30.833 8.579 4.956 4.915 1.694 H21 0MF 61 0MF H22 H22 H 0 1 N N N -0.231 -31.630 10.167 3.886 4.286 2.969 H22 0MF 62 0MF H23 H23 H 0 1 N N N -1.162 -30.155 9.738 5.647 4.065 3.097 H23 0MF 63 0MF H24 H24 H 0 1 N N N -1.608 -37.148 13.922 -4.623 1.091 0.720 H24 0MF 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 0MF O34 C20 DOUB N N 1 0MF C26 C19 SING N N 2 0MF C27 O39 SING N N 3 0MF C20 C11 SING N N 4 0MF C20 N30 SING N N 5 0MF O39 C15 SING N N 6 0MF C19 C11 DOUB Y N 7 0MF C19 O38 SING Y N 8 0MF C24 N30 SING N N 9 0MF C24 C22 SING N N 10 0MF C11 C17 SING Y N 11 0MF C6 C3 SING Y N 12 0MF C6 C18 DOUB Y N 13 0MF O38 N28 SING Y N 14 0MF N30 C25 SING N N 15 0MF C22 N29 SING N N 16 0MF O35 C21 DOUB N N 17 0MF C3 C9 DOUB Y N 18 0MF C17 N28 DOUB Y N 19 0MF C17 C10 SING N N 20 0MF C15 C10 DOUB Y N 21 0MF C15 C5 SING Y N 22 0MF C18 C21 SING N N 23 0MF C18 O37 SING Y N 24 0MF C21 N31 SING N N 25 0MF C10 C4 SING Y N 26 0MF C5 C2 DOUB Y N 27 0MF C25 C23 SING N N 28 0MF C9 O37 SING Y N 29 0MF N29 C23 SING N N 30 0MF N29 C12 SING N N 31 0MF C7 C12 DOUB Y N 32 0MF C7 C13 SING Y N 33 0MF N31 C13 SING N N 34 0MF C12 C16 SING Y N 35 0MF C4 C1 DOUB Y N 36 0MF C2 C1 SING Y N 37 0MF C13 C14 DOUB Y N 38 0MF C16 CL4 SING N N 39 0MF C16 C8 DOUB Y N 40 0MF C14 C8 SING Y N 41 0MF C14 N32 SING N N 42 0MF O36 N32 SING N N 43 0MF N32 O33 DOUB N N 44 0MF C1 H1 SING N N 45 0MF C2 H2 SING N N 46 0MF C3 H3 SING N N 47 0MF C4 H4 SING N N 48 0MF C5 H5 SING N N 49 0MF C6 H6 SING N N 50 0MF C7 H7 SING N N 51 0MF C8 H8 SING N N 52 0MF C9 H9 SING N N 53 0MF C22 H10 SING N N 54 0MF C22 H11 SING N N 55 0MF C23 H12 SING N N 56 0MF C23 H13 SING N N 57 0MF C24 H14 SING N N 58 0MF C24 H15 SING N N 59 0MF C25 H16 SING N N 60 0MF C25 H17 SING N N 61 0MF C26 H18 SING N N 62 0MF C26 H19 SING N N 63 0MF C26 H20 SING N N 64 0MF C27 H21 SING N N 65 0MF C27 H22 SING N N 66 0MF C27 H23 SING N N 67 0MF 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 0MF InChI InChI 1.03 "InChI=1S/C27H24ClN5O7/c1-16-24(25(30-40-16)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)23-8-5-13-39-23/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)" 0MF InChIKey InChI 1.03 SFVFADOVSFCYBD-UHFFFAOYSA-N 0MF SMILES_CANONICAL CACTVS 3.370 "COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5occc5)c(cc4Cl)[N+]([O-])=O" 0MF SMILES CACTVS 3.370 "COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5occc5)c(cc4Cl)[N+]([O-])=O" 0MF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5ccco5" 0MF SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5ccco5" # 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 0MF "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]furan-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 0MF "Create component" 2012-03-01 RCSB 0MF "Initial release" 2013-03-06 RCSB #