data_RO3 # _chem_comp.id RO3 _chem_comp.name "N-{[(2Z)-5-BROMO-1,3-THIAZOL-2(3H)-YLIDENE]CARBAMOYL}-4-METHYLBENZENESULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C11 H10 Br N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 376.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RO3 _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 2WBB _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 RO3 C5 C5 C 0 1 Y N N 5.196 -15.591 7.916 4.676 1.812 1.118 C5 RO3 1 RO3 C6 C6 C 0 1 Y N N 5.335 -14.451 7.141 4.434 0.486 0.812 C6 RO3 2 RO3 C9 C9 C 0 1 N N N 4.695 -16.750 10.074 4.277 4.258 0.765 C9 RO3 3 RO3 C10 C10 C 0 1 Y N N 4.835 -15.495 9.257 4.013 2.812 0.431 C10 RO3 4 RO3 C1 C1 C 0 1 N N N 7.478 -10.859 7.520 0.747 -1.497 0.244 C1 RO3 5 RO3 O1 O1 O 0 1 N N N 6.998 -10.397 8.539 0.557 -0.636 -0.597 O1 RO3 6 RO3 N1 N1 N 0 1 N N N 8.772 -10.690 7.219 -0.261 -1.905 1.021 N1 RO3 7 RO3 C4 C4 C 0 1 N N N 9.584 -9.918 7.945 -1.472 -1.372 0.876 C4 RO3 8 RO3 O3 O3 O 0 1 N N N 4.765 -12.065 5.491 4.370 -2.255 -0.153 O3 RO3 9 RO3 C15 C15 C 0 1 N N N 11.217 -8.460 8.302 -3.726 -1.002 1.256 C15 RO3 10 RO3 C14 C14 C 0 1 N N N 10.630 -8.602 9.514 -3.632 -0.103 0.284 C14 RO3 11 RO3 C12 C12 C 0 1 Y N N 4.712 -13.097 9.054 2.866 1.160 -0.868 C12 RO3 12 RO3 O2 O2 O 0 1 N N N 4.545 -10.783 7.360 2.733 -1.551 -1.906 O2 RO3 13 RO3 BR2 BR2 BR 0 0 N N N 11.274 -7.646 11.069 -5.012 0.998 -0.394 BR2 RO3 14 RO3 S16 S16 S 0 1 N N N 9.399 -9.599 9.493 -1.942 -0.153 -0.246 S16 RO3 15 RO3 N17 N17 N 0 1 N N N 10.584 -9.211 7.421 -2.589 -1.680 1.576 N17 RO3 16 RO3 N5 N5 N 0 1 N N N 6.750 -11.577 6.670 1.973 -2.037 0.391 N5 RO3 17 RO3 S2 S2 S 0 1 N N N 5.265 -11.896 6.822 3.221 -1.531 -0.572 S2 RO3 18 RO3 C11 C11 C 0 1 Y N N 5.084 -13.203 7.711 3.529 0.160 -0.181 C11 RO3 19 RO3 C8 C8 C 0 1 Y N N 4.588 -14.245 9.830 3.109 2.486 -0.562 C8 RO3 20 RO3 H5 H5 H 0 1 N N N 5.369 -16.562 7.476 5.379 2.067 1.897 H5 RO3 21 RO3 H6 H6 H 0 1 N N N 5.635 -14.528 6.106 4.951 -0.296 1.349 H6 RO3 22 RO3 H91C H91C H 0 0 N N N 4.661 -17.622 9.404 5.096 4.629 0.149 H91C RO3 23 RO3 H92C H92C H 0 0 N N N 5.555 -16.843 10.753 3.380 4.845 0.569 H92C RO3 24 RO3 H93C H93C H 0 0 N N N 3.766 -16.703 10.662 4.545 4.344 1.818 H93C RO3 25 RO3 H8 H8 H 0 1 N N N 4.303 -14.170 10.869 2.591 3.267 -1.099 H8 RO3 26 RO3 HA HA H 0 1 N N N 7.215 -11.939 5.862 2.124 -2.723 1.060 HA RO3 27 RO3 H17 H17 H 0 1 N N N 10.831 -9.246 6.453 -2.580 -2.353 2.275 H17 RO3 28 RO3 H15 H15 H 0 1 N N N 12.069 -7.831 8.090 -4.658 -1.186 1.769 H15 RO3 29 RO3 H12 H12 H 0 1 N N N 4.521 -12.127 9.488 2.160 0.905 -1.644 H12 RO3 30 # 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 RO3 C5 C6 SING Y N 1 RO3 C5 C10 DOUB Y N 2 RO3 C6 C11 DOUB Y N 3 RO3 C9 C10 SING N N 4 RO3 C10 C8 SING Y N 5 RO3 C1 O1 DOUB N N 6 RO3 C1 N1 SING N N 7 RO3 C1 N5 SING N N 8 RO3 N1 C4 DOUB N N 9 RO3 C4 S16 SING N N 10 RO3 C4 N17 SING N N 11 RO3 O3 S2 DOUB N N 12 RO3 C15 C14 DOUB N N 13 RO3 C15 N17 SING N N 14 RO3 C14 BR2 SING N N 15 RO3 C14 S16 SING N N 16 RO3 C12 C11 SING Y N 17 RO3 C12 C8 DOUB Y N 18 RO3 O2 S2 DOUB N N 19 RO3 N5 S2 SING N N 20 RO3 S2 C11 SING N N 21 RO3 C5 H5 SING N N 22 RO3 C6 H6 SING N N 23 RO3 C9 H91C SING N N 24 RO3 C9 H92C SING N N 25 RO3 C9 H93C SING N N 26 RO3 C8 H8 SING N N 27 RO3 N5 HA SING N N 28 RO3 N17 H17 SING N N 29 RO3 C15 H15 SING N N 30 RO3 C12 H12 SING N N 31 # 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 RO3 SMILES ACDLabs 10.04 "BrC=2S/C(=N\C(=O)NS(=O)(=O)c1ccc(cc1)C)NC=2" RO3 SMILES_CANONICAL CACTVS 3.352 "Cc1ccc(cc1)[S](=O)(=O)NC(=O)N=C2NC=C(Br)S2" RO3 SMILES CACTVS 3.352 "Cc1ccc(cc1)[S](=O)(=O)NC(=O)N=C2NC=C(Br)S2" RO3 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1ccc(cc1)S(=O)(=O)NC(=O)N=C2NC=C(S2)Br" RO3 SMILES "OpenEye OEToolkits" 1.6.1 "Cc1ccc(cc1)S(=O)(=O)NC(=O)N=C2NC=C(S2)Br" RO3 InChI InChI 1.03 "InChI=1S/C11H10BrN3O3S2/c1-7-2-4-8(5-3-7)20(17,18)15-10(16)14-11-13-6-9(12)19-11/h2-6H,1H3,(H2,13,14,15,16)" RO3 InChIKey InChI 1.03 XFLQMYNYRPUILJ-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 RO3 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-4-methylbenzenesulfonamide" RO3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-(5-bromo-3H-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)sulfonyl-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 RO3 "Create component" 2009-02-26 EBI RO3 "Modify aromatic_flag" 2011-06-04 RCSB RO3 "Modify descriptor" 2011-06-04 RCSB #