data_8PU # _chem_comp.id 8PU _chem_comp.name "5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 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 413.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8PU _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 5Y8W _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 8PU CAW C1 C 0 1 N N N -5.446 13.458 -1.991 0.664 -3.727 -2.636 CAW 8PU 1 8PU OAV O1 O 0 1 N N N -4.842 12.633 -0.927 0.331 -3.142 -1.376 OAV 8PU 2 8PU CAQ C2 C 0 1 Y N N -4.623 11.311 -1.136 1.084 -2.086 -0.968 CAQ 8PU 3 8PU CAR C3 C 0 1 Y N N -4.489 10.807 -2.439 2.118 -1.620 -1.768 CAR 8PU 4 8PU CAS C4 C 0 1 Y N N -4.245 9.457 -2.619 2.882 -0.548 -1.352 CAS 8PU 5 8PU CAT C5 C 0 1 Y N N -4.064 8.618 -1.558 2.617 0.062 -0.138 CAT 8PU 6 8PU BRAX BR1 BR 0 0 N N N -3.707 6.782 -1.837 3.665 1.531 0.429 BRAX 8PU 7 8PU CAU C6 C 0 1 Y N N -4.192 9.132 -0.256 1.587 -0.400 0.660 CAU 8PU 8 8PU CAP C7 C 0 1 Y N N -4.458 10.452 -0.048 0.817 -1.469 0.245 CAP 8PU 9 8PU SAM S1 S 0 1 N N N -4.570 10.949 1.601 -0.500 -2.054 1.260 SAM 8PU 10 8PU OAN O2 O 0 1 N N N -4.312 9.795 2.533 -0.319 -3.458 1.383 OAN 8PU 11 8PU OAO O3 O 0 1 N N N -3.622 12.076 1.758 -0.566 -1.177 2.376 OAO 8PU 12 8PU NAH N1 N 0 1 N N N -6.085 11.552 1.812 -1.906 -1.837 0.412 NAH 8PU 13 8PU CAC C8 C 0 1 Y N N -7.137 10.742 1.759 -2.377 -0.542 0.156 CAC 8PU 14 8PU CAB C9 C 0 1 Y N N -7.404 9.695 2.648 -1.484 0.500 0.015 CAB 8PU 15 8PU CAA C10 C 0 1 Y N N -8.558 8.931 2.534 -1.960 1.790 -0.241 CAA 8PU 16 8PU CAJ C11 C 0 1 Y N N -9.055 7.881 3.212 -1.306 3.086 -0.439 CAJ 8PU 17 8PU CAK C12 C 0 1 N N N -8.436 7.184 4.417 0.177 3.350 -0.411 CAK 8PU 18 8PU NAL N2 N 0 1 Y N N -10.248 7.446 2.743 -2.239 3.965 -0.644 NAL 8PU 19 8PU OAG O4 O 0 1 Y N N -10.514 8.324 1.598 -3.505 3.338 -0.596 OAG 8PU 20 8PU CAF C13 C 0 1 Y N N -9.436 9.218 1.514 -3.341 2.020 -0.352 CAF 8PU 21 8PU CAE C14 C 0 1 Y N N -9.217 10.235 0.659 -4.229 0.962 -0.208 CAE 8PU 22 8PU CAD C15 C 0 1 Y N N -8.072 10.999 0.740 -3.752 -0.311 0.039 CAD 8PU 23 8PU OAI O5 O 0 1 N N N -7.814 11.995 -0.120 -4.624 -1.343 0.179 OAI 8PU 24 8PU H1 H1 H 0 1 N N N -5.545 14.496 -1.640 -0.013 -4.557 -2.841 H1 8PU 25 8PU H2 H2 H 0 1 N N N -4.804 13.433 -2.884 0.567 -2.978 -3.422 H2 8PU 26 8PU H3 H3 H 0 1 N N N -6.440 13.060 -2.243 1.690 -4.094 -2.607 H3 8PU 27 8PU H4 H4 H 0 1 N N N -4.575 11.465 -3.291 2.325 -2.096 -2.715 H4 8PU 28 8PU H5 H5 H 0 1 N N N -4.197 9.058 -3.622 3.687 -0.185 -1.974 H5 8PU 29 8PU H6 H6 H 0 1 N N N -4.078 8.472 0.591 1.382 0.078 1.607 H6 8PU 30 8PU H7 H7 H 0 1 N N N -6.100 11.986 2.713 -2.403 -2.606 0.091 H7 8PU 31 8PU H8 H8 H 0 1 N N N -6.700 9.477 3.437 -0.423 0.321 0.101 H8 8PU 32 8PU H9 H9 H 0 1 N N N -9.098 6.372 4.752 0.586 3.234 -1.415 H9 8PU 33 8PU H10 H10 H 0 1 N N N -7.457 6.767 4.137 0.359 4.366 -0.061 H10 8PU 34 8PU H11 H11 H 0 1 N N N -8.305 7.910 5.233 0.660 2.642 0.262 H11 8PU 35 8PU H12 H12 H 0 1 N N N -9.950 10.456 -0.103 -5.291 1.133 -0.296 H12 8PU 36 8PU H13 H13 H 0 1 N N N -6.982 12.398 0.101 -4.835 -1.795 -0.649 H13 8PU 37 # 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 8PU CAS CAR DOUB Y N 1 8PU CAS CAT SING Y N 2 8PU CAR CAQ SING Y N 3 8PU CAW OAV SING N N 4 8PU BRAX CAT SING N N 5 8PU CAT CAU DOUB Y N 6 8PU CAQ OAV SING N N 7 8PU CAQ CAP DOUB Y N 8 8PU CAU CAP SING Y N 9 8PU OAI CAD SING N N 10 8PU CAP SAM SING N N 11 8PU CAE CAD SING Y N 12 8PU CAE CAF DOUB Y N 13 8PU CAD CAC DOUB Y N 14 8PU CAF OAG SING Y N 15 8PU CAF CAA SING Y N 16 8PU OAG NAL SING Y N 17 8PU SAM OAO DOUB N N 18 8PU SAM NAH SING N N 19 8PU SAM OAN DOUB N N 20 8PU CAC NAH SING N N 21 8PU CAC CAB SING Y N 22 8PU CAA CAB DOUB Y N 23 8PU CAA CAJ SING Y N 24 8PU NAL CAJ DOUB Y N 25 8PU CAJ CAK SING N N 26 8PU CAW H1 SING N N 27 8PU CAW H2 SING N N 28 8PU CAW H3 SING N N 29 8PU CAR H4 SING N N 30 8PU CAS H5 SING N N 31 8PU CAU H6 SING N N 32 8PU NAH H7 SING N N 33 8PU CAB H8 SING N N 34 8PU CAK H9 SING N N 35 8PU CAK H10 SING N N 36 8PU CAK H11 SING N N 37 8PU CAE H12 SING N N 38 8PU OAI H13 SING N N 39 # 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 8PU InChI InChI 1.03 "InChI=1S/C15H13BrN2O5S/c1-8-10-6-11(12(19)7-14(10)23-17-8)18-24(20,21)15-5-9(16)3-4-13(15)22-2/h3-7,18-19H,1-2H3" 8PU InChIKey InChI 1.03 DNDCWZOTYLDTCC-UHFFFAOYSA-N 8PU SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2O" 8PU SMILES CACTVS 3.385 "COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2O" 8PU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(c(cc2on1)O)NS(=O)(=O)c3cc(ccc3OC)Br" 8PU SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(c(cc2on1)O)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 8PU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-bromanyl-2-methoxy-~{N}-(3-methyl-6-oxidanyl-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 8PU "Create component" 2017-08-24 PDBJ 8PU "Initial release" 2018-06-13 RCSB #