data_3UE # _chem_comp.id 3UE _chem_comp.name "[4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-03 _chem_comp.pdbx_modified_date 2015-12-04 _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 415.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3UE _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 4RPU _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 3UE O01 O01 O 0 1 N N N 43.609 82.318 56.909 1.931 -3.198 0.132 O01 3UE 1 3UE C02 C02 C 0 1 N N N 43.263 82.731 58.001 1.837 -1.998 0.302 C02 3UE 2 3UE C03 C03 C 0 1 Y N N 42.093 83.750 58.092 3.043 -1.145 0.243 C03 3UE 3 3UE C04 C04 C 0 1 Y N N 40.956 83.437 58.836 3.134 -0.003 1.040 C04 3UE 4 3UE C05 C05 C 0 1 Y N N 39.888 84.328 58.884 4.262 0.788 0.980 C05 3UE 5 3UE C06 C06 C 0 1 Y N N 39.929 85.529 58.168 5.303 0.451 0.133 C06 3UE 6 3UE N07 N07 N 1 1 N N N 38.907 86.517 58.435 6.511 1.304 0.075 N07 3UE 7 3UE O08 O08 O 0 1 N N N 37.582 86.191 58.267 6.406 2.515 0.147 O08 3UE 8 3UE O09 O09 O -1 1 N N N 39.252 87.788 58.877 7.611 0.795 -0.044 O09 3UE 9 3UE C10 C10 C 0 1 Y N N 41.084 85.868 57.445 5.220 -0.680 -0.659 C10 3UE 10 3UE C11 C11 C 0 1 N N N 41.174 87.200 56.706 6.359 -1.040 -1.578 C11 3UE 11 3UE C12 C12 C 0 1 Y N N 42.104 84.906 57.268 4.099 -1.482 -0.606 C12 3UE 12 3UE N13 N13 N 0 1 N N N 43.952 82.274 59.203 0.631 -1.444 0.538 N13 3UE 13 3UE C14 C14 C 0 1 N N N 45.043 81.348 59.084 0.474 0.016 0.621 C14 3UE 14 3UE C15 C15 C 0 1 N N N 46.087 81.627 60.222 -0.668 0.437 -0.310 C15 3UE 15 3UE C16 C16 C 0 1 N N N 43.589 82.748 60.466 -0.564 -2.283 0.712 C16 3UE 16 3UE C17 C17 C 0 1 N N N 44.897 83.249 61.052 -1.663 -1.766 -0.223 C17 3UE 17 3UE N18 N18 N 0 1 N N N 45.876 82.419 61.249 -1.873 -0.336 0.017 N18 3UE 18 3UE C19 C19 C 0 1 N N N 46.974 83.124 61.532 -3.034 0.156 -0.735 C19 3UE 19 3UE C20 C20 C 0 1 Y N N 46.834 83.836 62.924 -4.249 -0.659 -0.373 C20 3UE 20 3UE C21 C21 C 0 1 Y N N 46.331 83.154 64.025 -4.528 -0.932 0.953 C21 3UE 21 3UE C22 C22 C 0 1 Y N N 46.216 83.816 65.271 -5.643 -1.679 1.285 C22 3UE 22 3UE C23 C23 C 0 1 Y N N 46.608 85.156 65.393 -6.479 -2.153 0.291 C23 3UE 23 3UE C24 C24 C 0 1 Y N N 47.114 85.838 64.287 -6.200 -1.879 -1.035 C24 3UE 24 3UE C25 C25 C 0 1 Y N N 47.229 85.183 63.053 -5.088 -1.128 -1.367 C25 3UE 25 3UE C26 C26 C 0 1 Y N N 48.269 82.279 61.532 -3.279 1.603 -0.391 C26 3UE 26 3UE C27 C27 C 0 1 Y N N 49.374 82.728 60.833 -3.244 2.015 0.928 C27 3UE 27 3UE C28 C28 C 0 1 Y N N 50.554 81.983 60.834 -3.468 3.342 1.243 C28 3UE 28 3UE C29 C29 C 0 1 Y N N 50.628 80.789 61.541 -3.727 4.257 0.240 C29 3UE 29 3UE C30 C30 C 0 1 Y N N 49.524 80.338 62.247 -3.761 3.845 -1.079 C30 3UE 30 3UE C31 C31 C 0 1 Y N N 48.349 81.081 62.252 -3.533 2.519 -1.395 C31 3UE 31 3UE H1 H1 H 0 1 N N N 40.904 82.503 59.375 2.322 0.261 1.701 H1 3UE 32 3UE H2 H2 H 0 1 N N N 39.019 84.090 59.480 4.334 1.672 1.596 H2 3UE 33 3UE H3 H3 H 0 1 N N N 40.732 87.095 55.704 7.117 -1.589 -1.020 H3 3UE 34 3UE H4 H4 H 0 1 N N N 40.626 87.970 57.270 5.986 -1.661 -2.393 H4 3UE 35 3UE H5 H5 H 0 1 N N N 42.229 87.496 56.612 6.797 -0.129 -1.988 H5 3UE 36 3UE H6 H6 H 0 1 N N N 42.874 85.047 56.524 4.035 -2.365 -1.225 H6 3UE 37 3UE H7 H7 H 0 1 N N N 44.664 80.320 59.177 0.235 0.300 1.646 H7 3UE 38 3UE H8 H8 H 0 1 N N N 45.526 81.473 58.104 1.399 0.502 0.310 H8 3UE 39 3UE H9 H9 H 0 1 N N N 46.326 80.643 60.652 -0.871 1.500 -0.178 H9 3UE 40 3UE H10 H10 H 0 1 N N N 46.976 82.031 59.715 -0.382 0.247 -1.344 H10 3UE 41 3UE H11 H11 H 0 1 N N N 42.858 83.566 60.383 -0.326 -3.317 0.461 H11 3UE 42 3UE H12 H12 H 0 1 N N N 43.167 81.940 61.082 -0.906 -2.224 1.745 H12 3UE 43 3UE H13 H13 H 0 1 N N N 45.272 84.029 60.373 -1.362 -1.922 -1.259 H13 3UE 44 3UE H14 H14 H 0 1 N N N 44.658 83.697 62.028 -2.590 -2.306 -0.028 H14 3UE 45 3UE H16 H16 H 0 1 N N N 47.109 83.918 60.783 -2.841 0.065 -1.804 H16 3UE 46 3UE H17 H17 H 0 1 N N N 46.029 82.122 63.931 -3.875 -0.562 1.729 H17 3UE 47 3UE H18 H18 H 0 1 N N N 45.826 83.288 66.128 -5.860 -1.894 2.321 H18 3UE 48 3UE H19 H19 H 0 1 N N N 46.518 85.660 66.344 -7.349 -2.737 0.551 H19 3UE 49 3UE H20 H20 H 0 1 N N N 47.417 86.870 64.381 -6.853 -2.249 -1.811 H20 3UE 50 3UE H21 H21 H 0 1 N N N 47.622 85.713 62.198 -4.873 -0.910 -2.402 H21 3UE 51 3UE H22 H22 H 0 1 N N N 49.324 83.657 60.285 -3.042 1.300 1.712 H22 3UE 52 3UE H23 H23 H 0 1 N N N 51.413 82.336 60.283 -3.441 3.664 2.274 H23 3UE 53 3UE H24 H24 H 0 1 N N N 51.543 80.215 61.540 -3.903 5.293 0.487 H24 3UE 54 3UE H25 H25 H 0 1 N N N 49.577 79.408 62.794 -3.964 4.560 -1.863 H25 3UE 55 3UE H26 H26 H 0 1 N N N 47.495 80.733 62.813 -3.556 2.197 -2.426 H26 3UE 56 # 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 3UE C11 C10 SING N N 1 3UE O01 C02 DOUB N N 2 3UE C12 C10 DOUB Y N 3 3UE C12 C03 SING Y N 4 3UE C10 C06 SING Y N 5 3UE C02 C03 SING N N 6 3UE C02 N13 SING N N 7 3UE C03 C04 DOUB Y N 8 3UE C06 N07 SING N N 9 3UE C06 C05 DOUB Y N 10 3UE O08 N07 DOUB N N 11 3UE N07 O09 SING N N 12 3UE C04 C05 SING Y N 13 3UE C14 N13 SING N N 14 3UE C14 C15 SING N N 15 3UE N13 C16 SING N N 16 3UE C15 N18 SING N N 17 3UE C16 C17 SING N N 18 3UE C27 C28 DOUB Y N 19 3UE C27 C26 SING Y N 20 3UE C28 C29 SING Y N 21 3UE C17 N18 SING N N 22 3UE N18 C19 SING N N 23 3UE C19 C26 SING N N 24 3UE C19 C20 SING N N 25 3UE C26 C31 DOUB Y N 26 3UE C29 C30 DOUB Y N 27 3UE C30 C31 SING Y N 28 3UE C20 C25 DOUB Y N 29 3UE C20 C21 SING Y N 30 3UE C25 C24 SING Y N 31 3UE C21 C22 DOUB Y N 32 3UE C24 C23 DOUB Y N 33 3UE C22 C23 SING Y N 34 3UE C04 H1 SING N N 35 3UE C05 H2 SING N N 36 3UE C11 H3 SING N N 37 3UE C11 H4 SING N N 38 3UE C11 H5 SING N N 39 3UE C12 H6 SING N N 40 3UE C14 H7 SING N N 41 3UE C14 H8 SING N N 42 3UE C15 H9 SING N N 43 3UE C15 H10 SING N N 44 3UE C16 H11 SING N N 45 3UE C16 H12 SING N N 46 3UE C17 H13 SING N N 47 3UE C17 H14 SING N N 48 3UE C19 H16 SING N N 49 3UE C21 H17 SING N N 50 3UE C22 H18 SING N N 51 3UE C23 H19 SING N N 52 3UE C24 H20 SING N N 53 3UE C25 H21 SING N N 54 3UE C27 H22 SING N N 55 3UE C28 H23 SING N N 56 3UE C29 H24 SING N N 57 3UE C30 H25 SING N N 58 3UE C31 H26 SING N N 59 # 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 3UE SMILES ACDLabs 12.01 "[O-][N+](=O)c1ccc(cc1C)C(=O)N4CCN(C(c2ccccc2)c3ccccc3)CC4" 3UE InChI InChI 1.03 "InChI=1S/C25H25N3O3/c1-19-18-22(12-13-23(19)28(30)31)25(29)27-16-14-26(15-17-27)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3" 3UE InChIKey InChI 1.03 FJZPDGSOVGNVJO-UHFFFAOYSA-N 3UE SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ccc1[N+]([O-])=O)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4" 3UE SMILES CACTVS 3.385 "Cc1cc(ccc1[N+]([O-])=O)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4" 3UE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1[N+](=O)[O-])C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4" 3UE SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1[N+](=O)[O-])C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4" # 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 3UE "SYSTEMATIC NAME" ACDLabs 12.01 "[4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone" 3UE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-(diphenylmethyl)piperazin-1-yl]-(3-methyl-4-nitro-phenyl)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 3UE "Create component" 2014-11-03 RCSB 3UE "Initial release" 2015-12-09 RCSB #