data_B5T # _chem_comp.id B5T _chem_comp.name "4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-19 _chem_comp.pdbx_modified_date 2018-08-24 _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 350.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B5T _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 6EIF _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 B5T CAG C1 C 0 1 Y N N -48.428 3.253 -24.447 1.408 0.513 -0.064 CAG B5T 1 B5T CAF C2 C 0 1 Y N N -49.437 2.373 -24.844 2.695 1.009 -0.093 CAF B5T 2 B5T CAE C3 C 0 1 Y N N -49.449 1.856 -26.140 3.774 0.142 -0.091 CAE B5T 3 B5T SAB S1 S 0 1 N N N -50.734 0.743 -26.614 5.415 0.783 -0.128 SAB B5T 4 B5T OAC O1 O 0 1 N N N -50.942 -0.287 -25.502 6.235 -0.246 -0.664 OAC B5T 5 B5T OAD O2 O 0 1 N N N -50.355 0.010 -27.901 5.326 2.082 -0.698 OAD B5T 6 B5T NAA N1 N 0 1 N N N -52.107 1.570 -26.838 5.894 0.994 1.443 NAA B5T 7 B5T CAJ C4 C 0 1 Y N N -48.444 2.227 -27.038 3.568 -1.225 -0.059 CAJ B5T 8 B5T CAI C5 C 0 1 Y N N -47.435 3.110 -26.640 2.285 -1.732 -0.030 CAI B5T 9 B5T CAH C6 C 0 1 Y N N -47.412 3.627 -25.338 1.196 -0.864 -0.027 CAH B5T 10 B5T CAK C7 C 0 1 Y N N -46.404 4.517 -24.944 -0.187 -1.403 0.005 CAK B5T 11 B5T CAS C8 C 0 1 Y N N -45.045 4.273 -25.190 -1.282 -0.541 0.003 CAS B5T 12 B5T CAR C9 C 0 1 Y N N -44.095 5.150 -24.804 -2.556 -1.103 0.034 CAR B5T 13 B5T CAL C10 C 0 1 Y N N -46.741 5.699 -24.287 -0.408 -2.783 0.032 CAL B5T 14 B5T NAM N2 N 0 1 Y N N -45.721 6.581 -23.901 -1.624 -3.281 0.061 NAM B5T 15 B5T CAN C11 C 0 1 Y N N -44.435 6.287 -24.168 -2.700 -2.503 0.066 CAN B5T 16 B5T NAO N3 N 0 1 Y N N -43.330 6.974 -23.897 -4.048 -2.772 0.091 NAO B5T 17 B5T CAP C12 C 0 1 Y N N -42.292 6.289 -24.356 -4.765 -1.609 0.077 CAP B5T 18 B5T CAQ C13 C 0 1 Y N N -42.757 5.170 -24.907 -3.920 -0.551 0.041 CAQ B5T 19 B5T CAT C14 C 0 1 Y N N -41.953 4.254 -25.476 -4.295 0.883 0.017 CAT B5T 20 B5T CAY C15 C 0 1 Y N N -42.223 3.747 -26.755 -5.241 1.354 -0.899 CAY B5T 21 B5T CAX C16 C 0 1 Y N N -41.378 2.808 -27.354 -5.558 2.701 -0.881 CAX B5T 22 B5T CAW C17 C 0 1 Y N N -40.237 2.364 -26.688 -4.934 3.531 0.033 CAW B5T 23 B5T NAV N4 N 0 1 Y N N -39.945 2.871 -25.410 -4.045 3.058 0.885 NAV B5T 24 B5T CAU C18 C 0 1 Y N N -40.801 3.815 -24.811 -3.715 1.783 0.909 CAU B5T 25 B5T H1 H1 H 0 1 N N N -48.430 3.650 -23.443 0.567 1.190 -0.066 H1 B5T 26 B5T H2 H2 H 0 1 N N N -50.211 2.092 -24.145 2.862 2.076 -0.117 H2 B5T 27 B5T H3 H3 H 0 1 N N N -52.351 2.047 -25.994 5.291 0.769 2.168 H3 B5T 28 B5T H4 H4 H 0 1 N N N -51.979 2.236 -27.573 6.779 1.342 1.637 H4 B5T 29 B5T H5 H5 H 0 1 N N N -48.447 1.830 -28.043 4.414 -1.897 -0.062 H5 B5T 30 B5T H6 H6 H 0 1 N N N -46.666 3.396 -27.343 2.126 -2.800 -0.005 H6 B5T 31 B5T H7 H7 H 0 1 N N N -44.753 3.366 -25.698 -1.146 0.530 -0.022 H7 B5T 32 B5T H8 H8 H 0 1 N N N -47.774 5.933 -24.078 0.438 -3.454 0.030 H8 B5T 33 B5T H9 H9 H 0 1 N N N -43.289 7.856 -23.428 -4.435 -3.661 0.116 H9 B5T 34 B5T H10 H10 H 0 1 N N N -41.255 6.586 -24.294 -5.843 -1.544 0.090 H10 B5T 35 B5T H11 H11 H 0 1 N N N -43.099 4.088 -27.287 -5.713 0.683 -1.602 H11 B5T 36 B5T H12 H12 H 0 1 N N N -41.610 2.425 -28.337 -6.284 3.100 -1.574 H12 B5T 37 B5T H13 H13 H 0 1 N N N -39.584 1.638 -27.149 -5.178 4.583 0.049 H13 B5T 38 B5T H14 H14 H 0 1 N N N -40.567 4.204 -23.831 -2.986 1.432 1.625 H14 B5T 39 # 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 B5T OAD SAB DOUB N N 1 B5T CAX CAY DOUB Y N 2 B5T CAX CAW SING Y N 3 B5T CAJ CAI DOUB Y N 4 B5T CAJ CAE SING Y N 5 B5T NAA SAB SING N N 6 B5T CAY CAT SING Y N 7 B5T CAW NAV DOUB Y N 8 B5T CAI CAH SING Y N 9 B5T SAB CAE SING N N 10 B5T SAB OAC DOUB N N 11 B5T CAE CAF DOUB Y N 12 B5T CAT CAQ SING N N 13 B5T CAT CAU DOUB Y N 14 B5T NAV CAU SING Y N 15 B5T CAH CAK SING N N 16 B5T CAH CAG DOUB Y N 17 B5T CAS CAK DOUB Y N 18 B5T CAS CAR SING Y N 19 B5T CAK CAL SING Y N 20 B5T CAQ CAR SING Y N 21 B5T CAQ CAP DOUB Y N 22 B5T CAF CAG SING Y N 23 B5T CAR CAN DOUB Y N 24 B5T CAP NAO SING Y N 25 B5T CAL NAM DOUB Y N 26 B5T CAN NAM SING Y N 27 B5T CAN NAO SING Y N 28 B5T CAG H1 SING N N 29 B5T CAF H2 SING N N 30 B5T NAA H3 SING N N 31 B5T NAA H4 SING N N 32 B5T CAJ H5 SING N N 33 B5T CAI H6 SING N N 34 B5T CAS H7 SING N N 35 B5T CAL H8 SING N N 36 B5T NAO H9 SING N N 37 B5T CAP H10 SING N N 38 B5T CAY H11 SING N N 39 B5T CAX H12 SING N N 40 B5T CAW H13 SING N N 41 B5T CAU H14 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 B5T InChI InChI 1.03 "InChI=1S/C18H14N4O2S/c19-25(23,24)15-5-3-12(4-6-15)14-8-16-17(11-22-18(16)21-10-14)13-2-1-7-20-9-13/h1-11H,(H,21,22)(H2,19,23,24)" B5T InChIKey InChI 1.03 GUBNPZDHUYZSLK-UHFFFAOYSA-N B5T SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2cnc3[nH]cc(c4cccnc4)c3c2" B5T SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2cnc3[nH]cc(c4cccnc4)c3c2" B5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)c2c[nH]c3c2cc(cn3)c4ccc(cc4)S(=O)(=O)N" B5T SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)c2c[nH]c3c2cc(cn3)c4ccc(cc4)S(=O)(=O)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 B5T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-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 B5T "Create component" 2017-09-19 EBI B5T "Initial release" 2018-08-29 RCSB #