data_BSU # _chem_comp.id BSU _chem_comp.name "1,3-DIPHENYLUREA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms DIPHENYLCARBAMIDE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-05-22 _chem_comp.pdbx_modified_date 2020-06-17 _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 212.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BSU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1J8J _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 BSU N7 N7 N 0 1 N N N 54.199 61.680 24.263 1.187 -0.047 1.165 N7 BSU 1 BSU C8 C8 C 0 1 N N N 54.520 62.965 24.533 0.513 0.010 -0.000 C8 BSU 2 BSU N9 N9 N 0 1 N N N 53.839 63.937 23.887 1.186 0.058 -1.166 N9 BSU 3 BSU O11 O11 O 0 1 N N N 55.444 63.232 25.261 -0.702 0.013 0.000 O11 BSU 4 BSU C5 C5 C 0 1 Y N N 54.816 60.581 24.824 0.493 0.010 2.378 C5 BSU 5 BSU C4 C4 C 0 1 Y N N 54.347 59.988 25.978 0.951 -0.705 3.477 C4 BSU 6 BSU C3 C3 C 0 1 Y N N 54.979 58.863 26.505 0.264 -0.646 4.673 C3 BSU 7 BSU C2 C2 C 0 1 Y N N 56.089 58.327 25.863 -0.879 0.124 4.778 C2 BSU 8 BSU C1 C1 C 0 1 Y N N 56.561 58.911 24.694 -1.338 0.838 3.686 C1 BSU 9 BSU C6 C6 C 0 1 Y N N 55.923 60.031 24.172 -0.651 0.787 2.488 C6 BSU 10 BSU C10 C10 C 0 1 Y N N 54.064 65.289 24.038 0.491 -0.008 -2.379 C10 BSU 11 BSU C16 C16 C 0 1 Y N N 54.549 66.073 23.012 0.959 0.683 -3.488 C16 BSU 12 BSU C15 C15 C 0 1 Y N N 54.789 67.433 23.210 0.271 0.616 -4.684 C15 BSU 13 BSU C14 C14 C 0 1 Y N N 54.542 68.006 24.451 -0.883 -0.139 -4.777 C14 BSU 14 BSU C13 C13 C 0 1 Y N N 54.067 67.221 25.494 -1.352 -0.829 -3.674 C13 BSU 15 BSU C12 C12 C 0 1 Y N N 53.832 65.866 25.291 -0.665 -0.770 -2.477 C12 BSU 16 BSU H22 H22 H 0 1 N N N 53.460 61.489 23.583 2.154 -0.128 1.162 H22 BSU 17 BSU H23 H23 H 0 1 N N N 53.111 63.668 23.222 2.153 0.138 -1.165 H23 BSU 18 BSU H41 1H4 H 0 1 N N N 53.463 60.415 26.481 1.844 -1.308 3.395 H41 BSU 19 BSU H31 1H3 H 0 1 N N N 54.600 58.396 27.430 0.620 -1.202 5.528 H31 BSU 20 BSU H21 1H2 H 0 1 N N N 56.594 57.439 26.280 -1.414 0.168 5.715 H21 BSU 21 BSU H11 1H1 H 0 1 N N N 57.440 58.486 24.181 -2.231 1.438 3.771 H11 BSU 22 BSU H61 1H6 H 0 1 N N N 56.296 60.484 23.238 -1.010 1.345 1.636 H61 BSU 23 BSU H161 1H16 H 0 0 N N N 54.745 65.610 22.030 1.860 1.274 -3.416 H161 BSU 24 BSU H151 1H15 H 0 0 N N N 55.174 68.055 22.385 0.634 1.154 -5.547 H151 BSU 25 BSU H141 1H14 H 0 0 N N N 54.722 69.082 24.608 -1.420 -0.190 -5.712 H141 BSU 26 BSU H131 1H13 H 0 0 N N N 53.876 67.673 26.482 -2.254 -1.417 -3.749 H131 BSU 27 BSU H121 1H12 H 0 0 N N N 53.460 65.247 26.125 -1.032 -1.309 -1.616 H121 BSU 28 # # 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 BSU N7 C8 SING N N 1 BSU N7 C5 SING N N 2 BSU N7 H22 SING N N 3 BSU C8 N9 SING N N 4 BSU C8 O11 DOUB N N 5 BSU N9 C10 SING N N 6 BSU N9 H23 SING N N 7 BSU C5 C4 DOUB Y N 8 BSU C5 C6 SING Y N 9 BSU C4 C3 SING Y N 10 BSU C4 H41 SING N N 11 BSU C3 C2 DOUB Y N 12 BSU C3 H31 SING N N 13 BSU C2 C1 SING Y N 14 BSU C2 H21 SING N N 15 BSU C1 C6 DOUB Y N 16 BSU C1 H11 SING N N 17 BSU C6 H61 SING N N 18 BSU C10 C16 DOUB Y N 19 BSU C10 C12 SING Y N 20 BSU C16 C15 SING Y N 21 BSU C16 H161 SING N N 22 BSU C15 C14 DOUB Y N 23 BSU C15 H151 SING N N 24 BSU C14 C13 SING Y N 25 BSU C14 H141 SING N N 26 BSU C13 C12 DOUB Y N 27 BSU C13 H131 SING N N 28 BSU C12 H121 SING N N 29 # # 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 BSU SMILES ACDLabs 10.04 "O=C(Nc1ccccc1)Nc2ccccc2" BSU SMILES_CANONICAL CACTVS 3.341 "O=C(Nc1ccccc1)Nc2ccccc2" BSU SMILES CACTVS 3.341 "O=C(Nc1ccccc1)Nc2ccccc2" BSU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)NC(=O)Nc2ccccc2" BSU SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)NC(=O)Nc2ccccc2" BSU InChI InChI 1.03 "InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)" BSU InChIKey InChI 1.03 GWEHVDNNLFDJLR-UHFFFAOYSA-N # # 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 BSU "SYSTEMATIC NAME" ACDLabs 10.04 "1,3-diphenylurea" BSU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,3-diphenylurea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BSU "Create component" 2001-05-22 RCSB BSU "Modify descriptor" 2011-06-04 RCSB BSU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BSU _pdbx_chem_comp_synonyms.name DIPHENYLCARBAMIDE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##