data_P68 # _chem_comp.id P68 _chem_comp.name "1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 Br N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-30 _chem_comp.pdbx_modified_date 2013-12-27 _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 390.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P68 _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 4MY1 _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 P68 BR1 BR1 BR 0 0 N N N 12.394 -27.823 12.362 -6.772 -0.289 -0.024 BR1 P68 1 P68 C8 C8 C 0 1 Y N N 12.921 -27.216 10.665 -4.884 -0.375 -0.089 C8 P68 2 P68 C7 C7 C 0 1 Y N N 14.191 -27.501 10.191 -4.236 -1.558 0.219 C7 P68 3 P68 C6 C6 C 0 1 Y N N 14.568 -27.053 8.941 -2.857 -1.624 0.172 C6 P68 4 P68 C9 C9 C 0 1 Y N N 12.027 -26.491 9.905 -4.154 0.743 -0.449 C9 P68 5 P68 C10 C10 C 0 1 Y N N 12.403 -26.042 8.658 -2.775 0.683 -0.499 C10 P68 6 P68 C5 C5 C 0 1 Y N N 13.669 -26.319 8.193 -2.122 -0.501 -0.184 C5 P68 7 P68 N2 N2 N 0 1 N N N 14.015 -25.875 6.934 -0.724 -0.565 -0.233 N2 P68 8 P68 C4 C4 C 0 1 N N N 15.174 -26.201 6.407 0.012 0.519 0.082 C4 P68 9 P68 O O O 0 1 N N N 15.992 -26.875 6.995 -0.533 1.523 0.500 O P68 10 P68 N1 N1 N 0 1 N N N 15.381 -25.734 5.199 1.351 0.490 -0.065 N1 P68 11 P68 C1 C1 C 0 1 N N N 16.595 -25.999 4.493 2.151 1.669 0.278 C1 P68 12 P68 C2 C2 C 0 1 N N N 16.310 -26.014 3.008 1.730 2.846 -0.604 C2 P68 13 P68 C3 C3 C 0 1 N N N 17.196 -27.313 4.934 1.925 2.028 1.749 C3 P68 14 P68 C12 C12 C 0 1 Y N N 17.558 -24.914 4.801 3.610 1.369 0.053 C12 P68 15 P68 C17 C17 C 0 1 Y N N 17.113 -23.719 5.332 4.059 0.064 0.093 C17 P68 16 P68 C16 C16 C 0 1 Y N N 18.025 -22.722 5.610 5.411 -0.212 -0.117 C16 P68 17 P68 C18 C18 C 0 1 N N N 17.601 -21.416 6.181 5.898 -1.605 -0.077 C18 P68 18 P68 N4 N4 N 0 1 N N N 18.453 -20.694 6.738 5.071 -2.573 0.153 N4 P68 19 P68 O2 O2 O 0 1 N N N 18.103 -19.469 7.284 5.539 -3.909 0.192 O2 P68 20 P68 C19 C19 C 0 1 N N N 16.196 -20.918 6.114 7.359 -1.900 -0.303 C19 P68 21 P68 C15 C15 C 0 1 Y N N 19.365 -22.925 5.361 6.301 0.835 -0.366 C15 P68 22 P68 C14 C14 C 0 1 Y N N 19.807 -24.121 4.830 5.839 2.134 -0.403 C14 P68 23 P68 C13 C13 C 0 1 Y N N 18.898 -25.120 4.551 4.496 2.401 -0.199 C13 P68 24 P68 H1 H1 H 0 1 N N N 14.882 -28.070 10.796 -4.809 -2.431 0.496 H1 P68 25 P68 H2 H2 H 0 1 N N N 15.552 -27.273 8.554 -2.352 -2.547 0.413 H2 P68 26 P68 H3 H3 H 0 1 N N N 11.039 -26.277 10.285 -4.662 1.664 -0.693 H3 P68 27 P68 H4 H4 H 0 1 N N N 11.711 -25.478 8.051 -2.205 1.556 -0.780 H4 P68 28 P68 H5 H5 H 0 1 N N N 13.379 -25.301 6.418 -0.285 -1.390 -0.494 H5 P68 29 P68 H6 H6 H 0 1 N N N 14.673 -25.180 4.762 1.786 -0.310 -0.398 H6 P68 30 P68 H7 H7 H 0 1 N N N 15.596 -26.819 2.779 1.891 2.590 -1.651 H7 P68 31 P68 H8 H8 H 0 1 N N N 15.881 -25.047 2.707 0.674 3.063 -0.441 H8 P68 32 P68 H9 H9 H 0 1 N N N 17.246 -26.187 2.457 2.325 3.722 -0.349 H9 P68 33 P68 H10 H10 H 0 1 N N N 17.395 -27.281 6.015 2.520 2.905 2.004 H10 P68 34 P68 H11 H11 H 0 1 N N N 16.492 -28.130 4.715 0.870 2.245 1.912 H11 P68 35 P68 H12 H12 H 0 1 N N N 18.138 -27.485 4.393 2.225 1.190 2.378 H12 P68 36 P68 H13 H13 H 0 1 N N N 16.062 -23.567 5.528 3.365 -0.741 0.286 H13 P68 37 P68 H14 H14 H 0 1 N N N 18.872 -19.060 7.663 4.848 -4.562 0.370 H14 P68 38 P68 H15 H15 H 0 1 N N N 16.131 -19.934 6.602 7.886 -1.880 0.650 H15 P68 39 P68 H16 H16 H 0 1 N N N 15.890 -20.826 5.062 7.464 -2.885 -0.757 H16 P68 40 P68 H17 H17 H 0 1 N N N 15.531 -21.627 6.629 7.782 -1.146 -0.968 H17 P68 41 P68 H18 H18 H 0 1 N N N 20.075 -22.142 5.583 7.348 0.628 -0.528 H18 P68 42 P68 H19 H19 H 0 1 N N N 20.858 -24.273 4.634 6.526 2.945 -0.595 H19 P68 43 P68 H20 H20 H 0 1 N N N 19.235 -26.060 4.138 4.139 3.420 -0.233 H20 P68 44 # 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 P68 C2 C1 SING N N 1 P68 C1 C12 SING N N 2 P68 C1 C3 SING N N 3 P68 C1 N1 SING N N 4 P68 C13 C12 DOUB Y N 5 P68 C13 C14 SING Y N 6 P68 C12 C17 SING Y N 7 P68 C14 C15 DOUB Y N 8 P68 N1 C4 SING N N 9 P68 C17 C16 DOUB Y N 10 P68 C15 C16 SING Y N 11 P68 C16 C18 SING N N 12 P68 C19 C18 SING N N 13 P68 C18 N4 DOUB N E 14 P68 C4 N2 SING N N 15 P68 C4 O DOUB N N 16 P68 N4 O2 SING N N 17 P68 N2 C5 SING N N 18 P68 C5 C10 DOUB Y N 19 P68 C5 C6 SING Y N 20 P68 C10 C9 SING Y N 21 P68 C6 C7 DOUB Y N 22 P68 C9 C8 DOUB Y N 23 P68 C7 C8 SING Y N 24 P68 C8 BR1 SING N N 25 P68 C7 H1 SING N N 26 P68 C6 H2 SING N N 27 P68 C9 H3 SING N N 28 P68 C10 H4 SING N N 29 P68 N2 H5 SING N N 30 P68 N1 H6 SING N N 31 P68 C2 H7 SING N N 32 P68 C2 H8 SING N N 33 P68 C2 H9 SING N N 34 P68 C3 H10 SING N N 35 P68 C3 H11 SING N N 36 P68 C3 H12 SING N N 37 P68 C17 H13 SING N N 38 P68 O2 H14 SING N N 39 P68 C19 H15 SING N N 40 P68 C19 H16 SING N N 41 P68 C19 H17 SING N N 42 P68 C15 H18 SING N N 43 P68 C14 H19 SING N N 44 P68 C13 H20 SING N N 45 # 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 P68 SMILES ACDLabs 12.01 "Brc2ccc(NC(=O)NC(c1cccc(\C(=N\O)C)c1)(C)C)cc2" P68 InChI InChI 1.03 "InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+" P68 InChIKey InChI 1.03 DSTKQECXQMKQLN-WSDLNYQXSA-N P68 SMILES_CANONICAL CACTVS 3.385 "CC(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2" P68 SMILES CACTVS 3.385 "CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2" P68 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br" P68 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)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 P68 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea" P68 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(4-bromophenyl)-3-[2-[3-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]phenyl]propan-2-yl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P68 "Create component" 2013-09-30 RCSB P68 "Initial release" 2014-01-01 RCSB #