data_D3B # _chem_comp.id D3B _chem_comp.name "1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-15 _chem_comp.pdbx_modified_date 2018-10-05 _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 335.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D3B _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 6FAF _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 D3B C3 C1 C 0 1 Y N N 13.396 33.461 18.731 3.490 2.311 0.335 C3 D3B 1 D3B C4 C2 C 0 1 Y N N 13.762 34.410 19.673 3.917 0.998 0.273 C4 D3B 2 D3B C5 C3 C 0 1 Y N N 14.366 35.590 19.258 3.019 -0.012 -0.022 C5 D3B 3 D3B C6 C4 C 0 1 Y N N 14.593 35.842 17.910 1.690 0.287 -0.257 C6 D3B 4 D3B C7 C5 C 0 1 Y N N 11.106 35.643 14.334 -3.323 0.298 -0.240 C7 D3B 5 D3B C8 C6 C 0 1 Y N N 11.033 36.341 13.123 -3.047 -1.062 -0.290 C8 D3B 6 D3B N20 N1 N 0 1 N N N 12.322 35.611 15.072 -2.323 1.228 -0.548 N20 D3B 7 D3B C22 C7 C 0 1 N N N 13.580 35.322 14.591 -1.042 0.974 -0.218 C22 D3B 8 D3B O23 O1 O 0 1 N N N 13.868 35.307 13.396 -0.741 -0.099 0.270 O23 D3B 9 D3B N24 N2 N 0 1 N N N 14.494 35.053 15.582 -0.094 1.908 -0.428 N24 D3B 10 D3B C1 C8 C 0 1 Y N N 14.237 34.876 16.963 1.255 1.603 -0.197 C1 D3B 11 D3B C2 C9 C 0 1 Y N N 13.635 33.681 17.377 2.158 2.619 0.106 C2 D3B 12 D3B C9 C10 C 0 1 Y N N 9.853 36.404 12.394 -4.037 -1.977 0.009 C9 D3B 13 D3B C10 C11 C 0 1 Y N N 8.731 35.770 12.913 -5.302 -1.541 0.358 C10 D3B 14 D3B C11 C12 C 0 1 Y N N 8.787 35.075 14.109 -5.580 -0.187 0.408 C11 D3B 15 D3B C12 C13 C 0 1 Y N N 9.969 34.978 14.843 -4.594 0.733 0.111 C12 D3B 16 D3B O1 O2 O 0 1 N N N 12.997 32.933 16.435 1.735 3.909 0.179 O1 D3B 17 D3B S2 S1 S 0 1 N N N 14.929 36.752 20.467 3.570 -1.683 -0.100 S2 D3B 18 D3B O3 O3 O 0 1 N N N 15.262 36.010 21.643 2.642 -2.375 -0.924 O3 D3B 19 D3B O4 O4 O 0 1 N N N 13.945 37.789 20.562 4.964 -1.634 -0.371 O4 D3B 20 D3B N5 N3 N 0 1 N N N 16.285 37.434 19.936 3.413 -2.322 1.420 N5 D3B 21 D3B C13 C14 C 0 1 N N N 10.022 34.151 16.102 -4.899 2.208 0.161 C13 D3B 22 D3B C14 C15 C 0 1 N N N 9.802 37.112 11.062 -3.739 -3.454 -0.046 C14 D3B 23 D3B H1 H1 H 0 1 N N N 12.922 32.544 19.050 4.194 3.097 0.566 H1 D3B 24 D3B H2 H2 H 0 1 N N N 13.579 34.233 20.723 4.954 0.759 0.455 H2 D3B 25 D3B H3 H3 H 0 1 N N N 15.040 36.774 17.597 0.991 -0.503 -0.488 H3 D3B 26 D3B H4 H4 H 0 1 N N N 11.913 36.841 12.748 -2.060 -1.404 -0.563 H4 D3B 27 D3B H5 H5 H 0 1 N N N 12.256 35.822 16.047 -2.553 2.055 -0.999 H5 D3B 28 D3B H6 H6 H 0 1 N N N 15.449 34.973 15.295 -0.344 2.792 -0.740 H6 D3B 29 D3B H7 H7 H 0 1 N N N 7.797 35.820 12.373 -6.075 -2.258 0.591 H7 D3B 30 D3B H8 H8 H 0 1 N N N 7.894 34.596 14.483 -6.569 0.151 0.681 H8 D3B 31 D3B H9 H9 H 0 1 N N N 12.634 32.154 16.841 1.441 4.178 1.060 H9 D3B 32 D3B H10 H10 H 0 1 N N N 16.614 38.094 20.612 3.236 -3.270 1.532 H10 D3B 33 D3B H11 H11 H 0 1 N N N 16.979 36.729 19.794 3.497 -1.749 2.198 H11 D3B 34 D3B H12 H12 H 0 1 N N N 10.294 33.115 15.850 -5.254 2.539 -0.815 H12 D3B 35 D3B H13 H13 H 0 1 N N N 10.774 34.572 16.785 -5.669 2.395 0.909 H13 D3B 36 D3B H14 H14 H 0 1 N N N 9.036 34.163 16.590 -3.995 2.758 0.424 H14 D3B 37 D3B H15 H15 H 0 1 N N N 9.527 38.166 11.217 -3.947 -3.829 -1.048 H15 D3B 38 D3B H16 H16 H 0 1 N N N 10.789 37.057 10.580 -2.690 -3.621 0.195 H16 D3B 39 D3B H17 H17 H 0 1 N N N 9.052 36.628 10.418 -4.366 -3.978 0.676 H17 D3B 40 # 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 D3B C14 C9 SING N N 1 D3B C9 C10 DOUB Y N 2 D3B C9 C8 SING Y N 3 D3B C10 C11 SING Y N 4 D3B C8 C7 DOUB Y N 5 D3B O23 C22 DOUB N N 6 D3B C11 C12 DOUB Y N 7 D3B C7 C12 SING Y N 8 D3B C7 N20 SING N N 9 D3B C22 N20 SING N N 10 D3B C22 N24 SING N N 11 D3B C12 C13 SING N N 12 D3B N24 C1 SING N N 13 D3B O1 C2 SING N N 14 D3B C1 C2 DOUB Y N 15 D3B C1 C6 SING Y N 16 D3B C2 C3 SING Y N 17 D3B C6 C5 DOUB Y N 18 D3B C3 C4 DOUB Y N 19 D3B C5 C4 SING Y N 20 D3B C5 S2 SING N N 21 D3B N5 S2 SING N N 22 D3B S2 O4 DOUB N N 23 D3B S2 O3 DOUB N N 24 D3B C3 H1 SING N N 25 D3B C4 H2 SING N N 26 D3B C6 H3 SING N N 27 D3B C8 H4 SING N N 28 D3B N20 H5 SING N N 29 D3B N24 H6 SING N N 30 D3B C10 H7 SING N N 31 D3B C11 H8 SING N N 32 D3B O1 H9 SING N N 33 D3B N5 H10 SING N N 34 D3B N5 H11 SING N N 35 D3B C13 H12 SING N N 36 D3B C13 H13 SING N N 37 D3B C13 H14 SING N N 38 D3B C14 H15 SING N N 39 D3B C14 H16 SING N N 40 D3B C14 H17 SING N N 41 # 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 D3B InChI InChI 1.03 "InChI=1S/C15H17N3O4S/c1-9-3-4-10(2)12(7-9)17-15(20)18-13-8-11(23(16,21)22)5-6-14(13)19/h3-8,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)" D3B InChIKey InChI 1.03 ITJAYNQSUKWUOO-UHFFFAOYSA-N D3B SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1" D3B SMILES CACTVS 3.385 "Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1" D3B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)NC(=O)Nc2cc(ccc2O)S(=O)(=O)N)C" D3B SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)NC(=O)Nc2cc(ccc2O)S(=O)(=O)N)C" # 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 D3B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-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 D3B "Create component" 2017-12-15 RCSB D3B "Initial release" 2018-10-10 RCSB #