data_RC4 # _chem_comp.id RC4 _chem_comp.name "1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 B N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2016-08-01 _chem_comp.pdbx_modified_date 2016-10-14 _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 329.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RC4 _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 5LMD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 RC4 C5 C1 C 0 1 Y N N -6.816 4.003 15.517 3.600 -2.359 0.404 C5 RC4 1 RC4 C4 C2 C 0 1 Y N N -5.741 4.662 14.955 2.280 -2.565 0.049 C4 RC4 2 RC4 C3 C3 C 0 1 Y N N -4.493 4.063 14.863 1.495 -1.494 -0.358 C3 RC4 3 RC4 C2 C4 C 0 1 Y N N -4.317 2.775 15.341 2.037 -0.215 -0.406 C2 RC4 4 RC4 C1 C5 C 0 1 Y N N -5.390 2.076 15.920 3.351 -0.017 -0.051 C1 RC4 5 RC4 C6 C6 C 0 1 Y N N -6.638 2.697 16.001 4.135 -1.090 0.354 C6 RC4 6 RC4 C7 C7 C 0 1 N N N -7.615 1.744 16.599 5.501 -0.525 0.665 C7 RC4 7 RC4 B1 B1 B -1 1 N N N -5.602 0.638 16.620 4.268 1.242 0.019 B1 RC4 8 RC4 O3 O1 O 0 1 N N N -5.312 0.614 18.041 3.586 2.290 0.571 O3 RC4 9 RC4 C16 C8 C 0 1 N N N 1.619 6.521 11.644 -5.894 -2.207 0.568 C16 RC4 10 RC4 C11 C9 C 0 1 Y N N 0.383 8.907 12.387 -5.261 0.420 0.465 C11 RC4 11 RC4 C10 C10 C 0 1 Y N N -0.185 7.686 12.700 -4.301 -0.507 0.092 C10 RC4 12 RC4 C12 C11 C 0 1 Y N N -0.195 10.100 12.772 -4.971 1.771 0.425 C12 RC4 13 RC4 C13 C12 C 0 1 Y N N -1.373 10.036 13.493 -3.724 2.202 0.013 C13 RC4 14 RC4 C14 C13 C 0 1 Y N N -1.952 8.834 13.816 -2.760 1.284 -0.361 C14 RC4 15 RC4 C9 C14 C 0 1 Y N N -1.374 7.627 13.426 -3.044 -0.073 -0.323 C9 RC4 16 RC4 O4 O2 O 0 1 N N N -4.008 6.914 14.410 -0.434 0.293 0.055 O4 RC4 17 RC4 O5 O3 O 0 1 N N N 0.359 6.498 12.328 -4.585 -1.836 0.131 O5 RC4 18 RC4 N1 N1 N 0 1 N N N -3.342 4.717 14.365 0.159 -1.703 -0.719 N1 RC4 19 RC4 N2 N2 N 0 1 N N N -1.912 6.347 13.712 -2.069 -1.005 -0.702 N2 RC4 20 RC4 C8 C15 C 0 1 N N N -3.149 6.061 14.188 -0.769 -0.767 -0.438 C8 RC4 21 RC4 C15 C16 C 0 1 N N N -2.040 11.330 13.930 -3.414 3.676 -0.029 C15 RC4 22 RC4 O2 O4 O 0 1 N N N -5.083 -0.541 15.993 4.710 1.572 -1.232 O2 RC4 23 RC4 O1 O5 O 0 1 N N N -7.016 0.464 16.463 5.329 0.894 0.823 O1 RC4 24 RC4 H1 H1 H 0 1 N N N -7.780 4.485 15.583 4.210 -3.191 0.724 H1 RC4 25 RC4 H2 H2 H 0 1 N N N -5.874 5.666 14.579 1.859 -3.559 0.088 H2 RC4 26 RC4 H3 H3 H 0 1 N N N -3.348 2.304 15.268 1.430 0.620 -0.723 H3 RC4 27 RC4 H4 H4 H 0 1 N N N -7.784 1.980 17.660 5.884 -0.960 1.587 H4 RC4 28 RC4 H5 H5 H 0 1 N N N -8.572 1.782 16.058 6.186 -0.730 -0.158 H5 RC4 29 RC4 H6 H6 H 0 1 N N N -5.459 -0.261 18.380 4.104 3.104 0.641 H6 RC4 30 RC4 H7 H7 H 0 1 N N N 1.928 5.492 11.410 -6.056 -1.843 1.582 H7 RC4 31 RC4 H8 H8 H 0 1 N N N 1.519 7.095 10.711 -6.637 -1.768 -0.098 H8 RC4 32 RC4 H9 H9 H 0 1 N N N 2.376 6.994 12.286 -5.988 -3.293 0.552 H9 RC4 33 RC4 H10 H10 H 0 1 N N N 1.305 8.928 11.825 -6.238 0.086 0.783 H10 RC4 34 RC4 H11 H11 H 0 1 N N N 0.256 11.048 12.519 -5.721 2.492 0.716 H11 RC4 35 RC4 H12 H12 H 0 1 N N N -2.872 8.823 14.382 -1.787 1.623 -0.683 H12 RC4 36 RC4 H13 H13 H 0 1 N N N -2.576 4.126 14.111 -0.099 -2.521 -1.172 H13 RC4 37 RC4 H14 H14 H 0 1 N N N -1.311 5.566 13.543 -2.330 -1.823 -1.155 H14 RC4 38 RC4 H15 H15 H 0 1 N N N -2.741 11.663 13.151 -3.004 3.989 0.931 H15 RC4 39 RC4 H16 H16 H 0 1 N N N -2.588 11.161 14.869 -2.686 3.872 -0.816 H16 RC4 40 RC4 H17 H17 H 0 1 N N N -1.273 12.103 14.087 -4.328 4.234 -0.233 H17 RC4 41 RC4 H18 H18 H 0 1 N N N -5.289 -1.300 16.526 5.285 2.349 -1.254 H18 RC4 42 # 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 RC4 C16 O5 SING N N 1 RC4 O5 C10 SING N N 2 RC4 C11 C10 DOUB Y N 3 RC4 C11 C12 SING Y N 4 RC4 C10 C9 SING Y N 5 RC4 C12 C13 DOUB Y N 6 RC4 C9 N2 SING N N 7 RC4 C9 C14 DOUB Y N 8 RC4 C13 C14 SING Y N 9 RC4 C13 C15 SING N N 10 RC4 N2 C8 SING N N 11 RC4 C8 N1 SING N N 12 RC4 C8 O4 DOUB N N 13 RC4 N1 C3 SING N N 14 RC4 C3 C4 DOUB Y N 15 RC4 C3 C2 SING Y N 16 RC4 C4 C5 SING Y N 17 RC4 C2 C1 DOUB Y N 18 RC4 C5 C6 DOUB Y N 19 RC4 C1 C6 SING Y N 20 RC4 C1 B1 SING N N 21 RC4 O2 B1 SING N N 22 RC4 C6 C7 SING N N 23 RC4 O1 C7 SING N N 24 RC4 O1 B1 SING N N 25 RC4 B1 O3 SING N N 26 RC4 C5 H1 SING N N 27 RC4 C4 H2 SING N N 28 RC4 C2 H3 SING N N 29 RC4 C7 H4 SING N N 30 RC4 C7 H5 SING N N 31 RC4 O3 H6 SING N N 32 RC4 C16 H7 SING N N 33 RC4 C16 H8 SING N N 34 RC4 C16 H9 SING N N 35 RC4 C11 H10 SING N N 36 RC4 C12 H11 SING N N 37 RC4 C14 H12 SING N N 38 RC4 N1 H13 SING N N 39 RC4 N2 H14 SING N N 40 RC4 C15 H15 SING N N 41 RC4 C15 H16 SING N N 42 RC4 C15 H17 SING N N 43 RC4 O2 H18 SING N N 44 # 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 RC4 InChI InChI 1.03 "InChI=1S/C16H18BN2O5/c1-10-3-6-15(23-2)14(7-10)19-16(20)18-12-5-4-11-9-24-17(21,22)13(11)8-12/h3-8,21-22H,9H2,1-2H3,(H2,18,19,20)/q-1" RC4 InChIKey InChI 1.03 DMOTUOXBEBOMAL-UHFFFAOYSA-N RC4 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2" RC4 SMILES CACTVS 3.385 "COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2" RC4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "[B-]1(c2cc(ccc2CO1)NC(=O)Nc3cc(ccc3OC)C)(O)O" RC4 SMILES "OpenEye OEToolkits" 2.0.5 "[B-]1(c2cc(ccc2CO1)NC(=O)Nc3cc(ccc3OC)C)(O)O" # 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 RC4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-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 RC4 "Create component" 2016-08-01 EBI RC4 "Initial release" 2016-10-19 RCSB #