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 
# 
