data_1MN # _chem_comp.id 1MN _chem_comp.name "(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H21 Br2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-02 _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 515.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1MN _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 4JV7 _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 1MN C3 C3 C 0 1 Y N N 4.685 -33.547 1.086 -0.505 2.357 0.199 C3 1MN 1 1MN C2 C2 C 0 1 Y N N 5.501 -33.447 2.179 -1.684 2.590 0.882 C2 1MN 2 1MN C1 C1 C 0 1 Y N N 6.619 -32.640 2.039 -2.878 2.098 0.386 C1 1MN 3 1MN BR1 BR1 BR 0 0 N N N 7.908 -32.581 3.397 -4.492 2.417 1.318 BR1 1MN 4 1MN C4 C4 C 0 1 Y N N 6.890 -31.942 0.861 -2.891 1.373 -0.793 C4 1MN 5 1MN C5 C5 C 0 1 Y N N 6.040 -32.056 -0.258 -1.711 1.141 -1.474 C5 1MN 6 1MN C6 C6 C 0 1 Y N N 4.912 -32.890 -0.143 -0.519 1.638 -0.981 C6 1MN 7 1MN C7 C7 C 0 1 N N R 3.989 -33.078 -1.355 0.767 1.385 -1.724 C7 1MN 8 1MN N1 N1 N 0 1 N N N 3.677 -31.827 -1.915 1.591 2.591 -1.694 N1 1MN 9 1MN C8 C8 C 0 1 N N N 2.746 -30.959 -1.185 1.264 3.690 -2.605 C8 1MN 10 1MN C9 C9 C 0 1 N N N 4.278 -31.468 -3.073 2.633 2.731 -0.865 C9 1MN 11 1MN O1 O1 O 0 1 N N N 4.083 -30.354 -3.544 3.250 3.775 -0.872 O1 1MN 12 1MN C10 C10 C 0 1 N N S 5.274 -32.455 -3.840 3.065 1.639 0.075 C10 1MN 13 1MN C11 C11 C 0 1 N N N 4.717 -32.733 -5.273 4.325 0.966 -0.473 C11 1MN 14 1MN C12 C12 C 0 1 Y N N 5.698 -33.386 -6.235 4.829 -0.044 0.526 C12 1MN 15 1MN C13 C13 C 0 1 Y N N 5.893 -34.789 -6.384 4.386 -1.352 0.470 C13 1MN 16 1MN C14 C14 C 0 1 Y N N 6.831 -35.274 -7.328 4.848 -2.278 1.386 C14 1MN 17 1MN C15 C15 C 0 1 Y N N 7.568 -34.380 -8.116 5.754 -1.896 2.358 C15 1MN 18 1MN C16 C16 C 0 1 Y N N 7.375 -33.006 -7.967 6.197 -0.588 2.414 C16 1MN 19 1MN C17 C17 C 0 1 Y N N 6.458 -32.518 -7.044 5.739 0.337 1.494 C17 1MN 20 1MN O2 O2 O 0 1 N N N 5.507 -33.621 -3.061 2.023 0.668 0.200 O2 1MN 21 1MN C18 C18 C 0 1 N N S 4.368 -34.126 -2.383 1.517 0.227 -1.063 C18 1MN 22 1MN C19 C19 C 0 1 Y N N 4.831 -35.415 -1.741 0.574 -0.930 -0.854 C19 1MN 23 1MN C20 C20 C 0 1 Y N N 3.894 -36.332 -1.231 -0.311 -0.916 0.208 C20 1MN 24 1MN C21 C21 C 0 1 Y N N 4.363 -37.529 -0.636 -1.177 -1.976 0.400 C21 1MN 25 1MN C22 C22 C 0 1 Y N N 5.730 -37.760 -0.563 -1.158 -3.051 -0.470 C22 1MN 26 1MN BR2 BR2 BR 0 0 N N N 6.283 -39.241 0.389 -2.343 -4.502 -0.208 BR2 1MN 27 1MN C23 C23 C 0 1 Y N N 6.685 -36.878 -1.070 -0.272 -3.065 -1.532 C23 1MN 28 1MN C24 C24 C 0 1 Y N N 6.215 -35.708 -1.654 0.590 -2.001 -1.727 C24 1MN 29 1MN H1 H1 H 0 1 N N N 3.807 -34.171 1.169 0.428 2.742 0.586 H1 1MN 30 1MN H2 H2 H 0 1 N N N 5.286 -33.968 3.100 -1.673 3.155 1.802 H2 1MN 31 1MN H3 H3 H 0 1 N N N 7.762 -31.307 0.806 -3.823 0.989 -1.180 H3 1MN 32 1MN H4 H4 H 0 1 N N N 6.247 -31.521 -1.173 -1.722 0.579 -2.396 H4 1MN 33 1MN H5 H5 H 0 1 N N N 3.048 -33.449 -0.922 0.542 1.126 -2.759 H5 1MN 34 1MN H6 H6 H 0 1 N N N 2.395 -31.476 -0.280 0.562 4.368 -2.120 H6 1MN 35 1MN H7 H7 H 0 1 N N N 3.259 -30.029 -0.900 2.174 4.232 -2.862 H7 1MN 36 1MN H8 H8 H 0 1 N N N 1.886 -30.721 -1.828 0.812 3.288 -3.512 H8 1MN 37 1MN H9 H9 H 0 1 N N N 6.224 -31.914 -3.962 3.280 2.068 1.054 H9 1MN 38 1MN H10 H10 H 0 1 N N N 4.402 -31.773 -5.708 4.090 0.463 -1.411 H10 1MN 39 1MN H11 H11 H 0 1 N N N 3.844 -33.395 -5.176 5.093 1.720 -0.647 H11 1MN 40 1MN H12 H12 H 0 1 N N N 5.327 -35.481 -5.779 3.678 -1.650 -0.289 H12 1MN 41 1MN H13 H13 H 0 1 N N N 6.979 -36.338 -7.441 4.502 -3.300 1.342 H13 1MN 42 1MN H14 H14 H 0 1 N N N 8.282 -34.753 -8.835 6.111 -2.619 3.077 H14 1MN 43 1MN H15 H15 H 0 1 N N N 7.943 -32.316 -8.574 6.905 -0.290 3.173 H15 1MN 44 1MN H16 H16 H 0 1 N N N 6.325 -31.451 -6.945 6.086 1.359 1.538 H16 1MN 45 1MN H17 H17 H 0 1 N N N 3.529 -34.315 -3.069 2.345 -0.087 -1.699 H17 1MN 46 1MN H18 H18 H 0 1 N N N 2.835 -36.127 -1.292 -0.326 -0.077 0.888 H18 1MN 47 1MN H19 H19 H 0 1 N N N 3.665 -38.254 -0.244 -1.868 -1.965 1.230 H19 1MN 48 1MN H20 H20 H 0 1 N N N 7.741 -37.095 -1.011 -0.257 -3.904 -2.212 H20 1MN 49 1MN H21 H21 H 0 1 N N N 6.926 -35.000 -2.054 1.279 -2.010 -2.559 H21 1MN 50 # 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 1MN C15 C16 DOUB Y N 1 1MN C15 C14 SING Y N 2 1MN C16 C17 SING Y N 3 1MN C14 C13 DOUB Y N 4 1MN C17 C12 DOUB Y N 5 1MN C13 C12 SING Y N 6 1MN C12 C11 SING N N 7 1MN C11 C10 SING N N 8 1MN C10 C9 SING N N 9 1MN C10 O2 SING N N 10 1MN O1 C9 DOUB N N 11 1MN C9 N1 SING N N 12 1MN O2 C18 SING N N 13 1MN C18 C19 SING N N 14 1MN C18 C7 SING N N 15 1MN N1 C7 SING N N 16 1MN N1 C8 SING N N 17 1MN C19 C24 DOUB Y N 18 1MN C19 C20 SING Y N 19 1MN C24 C23 SING Y N 20 1MN C7 C6 SING N N 21 1MN C20 C21 DOUB Y N 22 1MN C23 C22 DOUB Y N 23 1MN C21 C22 SING Y N 24 1MN C22 BR2 SING N N 25 1MN C5 C6 DOUB Y N 26 1MN C5 C4 SING Y N 27 1MN C6 C3 SING Y N 28 1MN C4 C1 DOUB Y N 29 1MN C3 C2 DOUB Y N 30 1MN C1 C2 SING Y N 31 1MN C1 BR1 SING N N 32 1MN C3 H1 SING N N 33 1MN C2 H2 SING N N 34 1MN C4 H3 SING N N 35 1MN C5 H4 SING N N 36 1MN C7 H5 SING N N 37 1MN C8 H6 SING N N 38 1MN C8 H7 SING N N 39 1MN C8 H8 SING N N 40 1MN C10 H9 SING N N 41 1MN C11 H10 SING N N 42 1MN C11 H11 SING N N 43 1MN C13 H12 SING N N 44 1MN C14 H13 SING N N 45 1MN C15 H14 SING N N 46 1MN C16 H15 SING N N 47 1MN C17 H16 SING N N 48 1MN C18 H17 SING N N 49 1MN C20 H18 SING N N 50 1MN C21 H19 SING N N 51 1MN C23 H20 SING N N 52 1MN C24 H21 SING N N 53 # 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 1MN SMILES ACDLabs 12.01 "Brc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Br)cc2)C)Cc4ccccc4" 1MN InChI InChI 1.03 "InChI=1S/C24H21Br2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1" 1MN InChIKey InChI 1.03 YYVYIVSNIAMIER-ZRBLBEILSA-N 1MN SMILES_CANONICAL CACTVS 3.370 "CN1[C@@H]([C@@H](O[C@@H](Cc2ccccc2)C1=O)c3ccc(Br)cc3)c4ccc(Br)cc4" 1MN SMILES CACTVS 3.370 "CN1[CH]([CH](O[CH](Cc2ccccc2)C1=O)c3ccc(Br)cc3)c4ccc(Br)cc4" 1MN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1[C@@H]([C@@H](O[C@H](C1=O)Cc2ccccc2)c3ccc(cc3)Br)c4ccc(cc4)Br" 1MN SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(C(OC(C1=O)Cc2ccccc2)c3ccc(cc3)Br)c4ccc(cc4)Br" # 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 1MN "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one" 1MN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,5R,6S)-5,6-bis(4-bromophenyl)-4-methyl-2-(phenylmethyl)morpholin-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1MN "Create component" 2013-04-02 RCSB 1MN "Initial release" 2013-05-01 RCSB #