data_8PX # _chem_comp.id 8PX _chem_comp.name "5-bromanyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 Br N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-24 _chem_comp.pdbx_modified_date 2018-06-08 _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 427.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8PX _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 5Y8Y _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8PX CAY C1 C 0 1 N N N 13.970 9.586 3.728 3.908 2.205 -2.200 CAY 8PX 1 8PX OAI O1 O 0 1 N N N 12.727 9.463 3.000 3.082 2.067 -1.042 OAI 8PX 2 8PX CAD C2 C 0 1 Y N N 12.613 8.494 2.013 2.848 0.804 -0.598 CAD 8PX 3 8PX CAE C3 C 0 1 Y N N 13.620 7.591 1.648 3.401 -0.271 -1.265 CAE 8PX 4 8PX CAF C4 C 0 1 Y N N 13.447 6.699 0.679 3.165 -1.564 -0.815 CAF 8PX 5 8PX OAG O2 O 0 1 Y N N 14.305 5.783 0.219 3.558 -2.780 -1.248 OAG 8PX 6 8PX NAL N1 N 0 1 Y N N 13.558 5.061 -0.822 3.016 -3.775 -0.402 NAL 8PX 7 8PX CAJ C5 C 0 1 Y N N 12.374 5.637 -0.882 2.307 -3.218 0.531 CAJ 8PX 8 8PX CAK C6 C 0 1 N N N 11.372 5.158 -1.867 1.563 -3.931 1.631 CAK 8PX 9 8PX CAA C7 C 0 1 Y N N 12.261 6.622 0.002 2.362 -1.770 0.319 CAA 8PX 10 8PX CAB C8 C 0 1 Y N N 11.255 7.459 0.333 1.805 -0.676 0.990 CAB 8PX 11 8PX CAC C9 C 0 1 Y N N 11.400 8.425 1.339 2.053 0.603 0.535 CAC 8PX 12 8PX NAH N2 N 0 1 N N N 10.463 9.378 1.668 1.497 1.702 1.204 NAH 8PX 13 8PX SAM S1 S 0 1 N N N 8.910 9.012 2.176 -0.012 1.587 1.876 SAM 8PX 14 8PX OAN O3 O 0 1 N N N 8.241 8.055 1.247 0.011 0.442 2.718 OAN 8PX 15 8PX OAO O4 O 0 1 N N N 8.168 10.323 2.483 -0.344 2.888 2.341 OAO 8PX 16 8PX CAP C10 C 0 1 Y N N 9.207 8.258 3.784 -1.138 1.222 0.571 CAP 8PX 17 8PX CAU C11 C 0 1 Y N N 8.837 6.929 3.931 -1.816 0.018 0.560 CAU 8PX 18 8PX CAT C12 C 0 1 Y N N 9.014 6.260 5.124 -2.700 -0.269 -0.464 CAT 8PX 19 8PX BRAX BR1 BR 0 0 N N N 8.444 4.478 5.136 -3.627 -1.918 -0.477 BRAX 8PX 20 8PX CAS C13 C 0 1 Y N N 9.618 6.908 6.177 -2.907 0.648 -1.479 CAS 8PX 21 8PX CAR C14 C 0 1 Y N N 10.017 8.241 6.059 -2.231 1.852 -1.472 CAR 8PX 22 8PX CAQ C15 C 0 1 Y N N 9.822 8.939 4.861 -1.349 2.145 -0.442 CAQ 8PX 23 8PX OAV O5 O 0 1 N N N 10.184 10.292 4.664 -0.687 3.332 -0.430 OAV 8PX 24 8PX CAW C16 C 0 1 N N N 10.628 11.067 5.716 -0.953 4.235 -1.505 CAW 8PX 25 8PX H1 H1 H 0 1 N N N 13.885 10.397 4.466 4.890 1.778 -1.999 H1 8PX 26 8PX H2 H2 H 0 1 N N N 14.186 8.640 4.247 3.448 1.680 -3.038 H2 8PX 27 8PX H3 H3 H 0 1 N N N 14.785 9.814 3.025 4.014 3.261 -2.447 H3 8PX 28 8PX H4 H4 H 0 1 N N N 14.565 7.621 2.170 4.018 -0.108 -2.136 H4 8PX 29 8PX H5 H5 H 0 1 N N N 11.797 4.327 -2.449 2.216 -4.047 2.495 H5 8PX 30 8PX H6 H6 H 0 1 N N N 10.473 4.812 -1.336 0.686 -3.348 1.913 H6 8PX 31 8PX H7 H7 H 0 1 N N N 11.103 5.981 -2.546 1.248 -4.913 1.279 H7 8PX 32 8PX H8 H8 H 0 1 N N N 10.314 7.383 -0.191 1.187 -0.832 1.862 H8 8PX 33 8PX H9 H9 H 0 1 N N N 10.871 9.919 2.404 1.997 2.531 1.272 H9 8PX 34 8PX H10 H10 H 0 1 N N N 8.401 6.407 3.092 -1.655 -0.700 1.351 H10 8PX 35 8PX H11 H11 H 0 1 N N N 9.785 6.380 7.104 -3.598 0.422 -2.278 H11 8PX 36 8PX H12 H12 H 0 1 N N N 10.480 8.738 6.899 -2.393 2.568 -2.264 H12 8PX 37 8PX H13 H13 H 0 1 N N N 10.856 12.081 5.355 -2.013 4.490 -1.511 H13 8PX 38 8PX H14 H14 H 0 1 N N N 9.846 11.120 6.488 -0.362 5.141 -1.374 H14 8PX 39 8PX H15 H15 H 0 1 N N N 11.536 10.618 6.144 -0.688 3.761 -2.451 H15 8PX 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 8PX CAK CAJ SING N N 1 8PX CAJ NAL DOUB Y N 2 8PX CAJ CAA SING Y N 3 8PX NAL OAG SING Y N 4 8PX CAA CAB DOUB Y N 5 8PX CAA CAF SING Y N 6 8PX OAG CAF SING Y N 7 8PX CAB CAC SING Y N 8 8PX CAF CAE DOUB Y N 9 8PX OAN SAM DOUB N N 10 8PX CAC NAH SING N N 11 8PX CAC CAD DOUB Y N 12 8PX CAE CAD SING Y N 13 8PX NAH SAM SING N N 14 8PX CAD OAI SING N N 15 8PX SAM OAO DOUB N N 16 8PX SAM CAP SING N N 17 8PX OAI CAY SING N N 18 8PX CAP CAU SING Y N 19 8PX CAP CAQ DOUB Y N 20 8PX CAU CAT DOUB Y N 21 8PX OAV CAQ SING N N 22 8PX OAV CAW SING N N 23 8PX CAQ CAR SING Y N 24 8PX CAT BRAX SING N N 25 8PX CAT CAS SING Y N 26 8PX CAR CAS DOUB Y N 27 8PX CAY H1 SING N N 28 8PX CAY H2 SING N N 29 8PX CAY H3 SING N N 30 8PX CAE H4 SING N N 31 8PX CAK H5 SING N N 32 8PX CAK H6 SING N N 33 8PX CAK H7 SING N N 34 8PX CAB H8 SING N N 35 8PX NAH H9 SING N N 36 8PX CAU H10 SING N N 37 8PX CAS H11 SING N N 38 8PX CAR H12 SING N N 39 8PX CAW H13 SING N N 40 8PX CAW H14 SING N N 41 8PX CAW H15 SING N N 42 # 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 8PX InChI InChI 1.03 "InChI=1S/C16H15BrN2O5S/c1-9-11-7-12(15(23-3)8-14(11)24-18-9)19-25(20,21)16-6-10(17)4-5-13(16)22-2/h4-8,19H,1-3H3" 8PX InChIKey InChI 1.03 KVGNGFGTOSOVPB-UHFFFAOYSA-N 8PX SMILES_CANONICAL CACTVS 3.385 "COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC" 8PX SMILES CACTVS 3.385 "COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC" 8PX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)Br" 8PX SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)Br" # 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 8PX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-bromanyl-2-methoxy-~{N}-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8PX "Create component" 2017-08-24 PDBJ 8PX "Initial release" 2018-06-13 RCSB #