data_AYV # _chem_comp.id AYV _chem_comp.name "1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-28 _chem_comp.pdbx_modified_date 2018-08-03 _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 224.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AYV _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 5Q20 _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 AYV N1 N1 N 0 1 N N N -12.063 15.016 40.192 1.258 -0.734 -0.474 N1 AYV 1 AYV C4 C1 C 0 1 N N N -12.461 17.337 40.708 2.536 1.287 0.039 C4 AYV 2 AYV C5 C2 C 0 1 N N N -12.433 13.723 40.330 0.032 -0.285 -0.141 C5 AYV 3 AYV C6 C3 C 0 1 Y N N -13.572 12.004 38.893 -2.335 -0.358 -0.379 C6 AYV 4 AYV C7 C4 C 0 1 Y N N -14.557 11.879 37.920 -3.395 -1.251 -0.460 C7 AYV 5 AYV C8 C5 C 0 1 Y N N -14.882 10.635 37.402 -4.658 -0.859 -0.061 C8 AYV 6 AYV C10 C6 C 0 1 Y N N -13.257 9.623 38.816 -3.813 1.313 0.500 C10 AYV 7 AYV C1 C7 C 0 1 N N N -12.699 15.655 42.532 2.320 -0.548 1.722 C1 AYV 8 AYV C2 C8 C 0 1 N N N -11.913 16.023 41.276 2.439 -0.228 0.230 C2 AYV 9 AYV C3 C9 C 0 1 N N N -10.426 16.171 41.613 3.694 -0.894 -0.336 C3 AYV 10 AYV O1 O1 O 0 1 N N N -9.620 16.306 40.450 4.847 -0.401 0.350 O1 AYV 11 AYV O2 O2 O 0 1 N N N -13.744 17.173 40.118 2.530 1.593 -1.357 O2 AYV 12 AYV O3 O3 O 0 1 N N N -12.072 13.011 41.278 -0.095 0.540 0.743 O3 AYV 13 AYV N2 N2 N 0 1 N N N -13.300 13.312 39.358 -1.055 -0.751 -0.788 N2 AYV 14 AYV C9 C10 C 0 1 Y N N -14.230 9.508 37.850 -4.867 0.421 0.419 C9 AYV 15 AYV C11 C11 C 0 1 Y N N -12.923 10.862 39.341 -2.548 0.927 0.103 C11 AYV 16 AYV H1 H1 H 0 1 N N N -11.870 15.329 39.262 1.358 -1.395 -1.176 H1 AYV 17 AYV H2 H2 H 0 1 N N N -11.764 17.710 39.943 1.685 1.769 0.521 H2 AYV 18 AYV H3 H3 H 0 1 N N N -12.537 18.071 41.524 3.461 1.651 0.487 H3 AYV 19 AYV H4 H4 H 0 1 N N N -15.073 12.759 37.565 -3.233 -2.251 -0.835 H4 AYV 20 AYV H5 H5 H 0 1 N N N -15.648 10.550 36.646 -5.483 -1.553 -0.124 H5 AYV 21 AYV H6 H6 H 0 1 N N N -12.748 8.738 39.169 -3.979 2.312 0.875 H6 AYV 22 AYV H7 H7 H 0 1 N N N -12.552 16.431 43.298 2.251 -1.627 1.857 H7 AYV 23 AYV H8 H8 H 0 1 N N N -13.769 15.580 42.286 3.199 -0.171 2.245 H8 AYV 24 AYV H9 H9 H 0 1 N N N -12.343 14.688 42.917 1.426 -0.073 2.125 H9 AYV 25 AYV H10 H10 H 0 1 N N N -10.099 15.280 42.169 3.625 -1.974 -0.200 H10 AYV 26 AYV H11 H11 H 0 1 N N N -10.293 17.064 42.241 3.779 -0.666 -1.399 H11 AYV 27 AYV H12 H12 H 0 1 N N N -8.709 16.395 40.704 5.681 -0.781 0.042 H12 AYV 28 AYV H13 H13 H 0 1 N N N -14.046 18.008 39.780 2.589 2.538 -1.552 H13 AYV 29 AYV H14 H14 H 0 1 N N N -13.817 14.041 38.910 -0.950 -1.358 -1.537 H14 AYV 30 AYV H15 H15 H 0 1 N N N -14.481 8.539 37.445 -5.855 0.725 0.730 H15 AYV 31 AYV H16 H16 H 0 1 N N N -12.157 10.938 40.099 -1.726 1.625 0.164 H16 AYV 32 # 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 AYV C8 C9 DOUB Y N 1 AYV C8 C7 SING Y N 2 AYV C9 C10 SING Y N 3 AYV C7 C6 DOUB Y N 4 AYV C10 C11 DOUB Y N 5 AYV C6 C11 SING Y N 6 AYV C6 N2 SING N N 7 AYV N2 C5 SING N N 8 AYV O2 C4 SING N N 9 AYV N1 C5 SING N N 10 AYV N1 C2 SING N N 11 AYV C5 O3 DOUB N N 12 AYV O1 C3 SING N N 13 AYV C4 C2 SING N N 14 AYV C2 C3 SING N N 15 AYV C2 C1 SING N N 16 AYV N1 H1 SING N N 17 AYV C4 H2 SING N N 18 AYV C4 H3 SING N N 19 AYV C7 H4 SING N N 20 AYV C8 H5 SING N N 21 AYV C10 H6 SING N N 22 AYV C1 H7 SING N N 23 AYV C1 H8 SING N N 24 AYV C1 H9 SING N N 25 AYV C3 H10 SING N N 26 AYV C3 H11 SING N N 27 AYV O1 H12 SING N N 28 AYV O2 H13 SING N N 29 AYV N2 H14 SING N N 30 AYV C9 H15 SING N N 31 AYV C11 H16 SING N N 32 # 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 AYV InChI InChI 1.03 "InChI=1S/C11H16N2O3/c1-11(7-14,8-15)13-10(16)12-9-5-3-2-4-6-9/h2-6,14-15H,7-8H2,1H3,(H2,12,13,16)" AYV InChIKey InChI 1.03 NLGYHTMGWVQQIL-UHFFFAOYSA-N AYV SMILES_CANONICAL CACTVS 3.385 "CC(CO)(CO)NC(=O)Nc1ccccc1" AYV SMILES CACTVS 3.385 "CC(CO)(CO)NC(=O)Nc1ccccc1" AYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(CO)(CO)NC(=O)Nc1ccccc1" AYV SMILES "OpenEye OEToolkits" 2.0.6 "CC(CO)(CO)NC(=O)Nc1ccccc1" # 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 AYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-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 AYV "Create component" 2017-07-28 RCSB AYV "Initial release" 2018-08-08 RCSB #