data_T9C
# 
_chem_comp.id                                    T9C 
_chem_comp.name                                  
;(S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H19 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-[3-[(3S)-6-methyl-2-oxidanylidene-3-(1H-pyrazol-4-yl)-1H-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-04 
_chem_comp.pdbx_modified_date                    2023-09-08 
_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                        469.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T9C 
_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        8C3U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
T9C C1  C1  C 0 1 N N N -21.047 -0.902  -47.365 6.678  1.977  -2.011 C1  T9C 1  
T9C C2  C2  C 0 1 Y N N -19.460 -2.468  -46.102 4.264  1.333  -2.125 C2  T9C 2  
T9C C3  C3  C 0 1 Y N N -20.535 -1.556  -46.067 5.468  1.277  -1.448 C3  T9C 3  
T9C C12 C4  C 0 1 Y N N -19.282 -4.666  -42.064 1.120  0.090  0.844  C12 T9C 4  
T9C C13 C5  C 0 1 Y N N -18.082 -5.301  -41.716 -0.177 -0.221 0.500  C13 T9C 5  
T9C C14 C6  C 0 1 Y N N -18.070 -6.671  -41.460 -1.226 0.596  0.924  C14 T9C 6  
T9C C15 C7  C 0 1 Y N N -19.239 -7.431  -41.606 -0.956 1.727  1.697  C15 T9C 7  
T9C C16 C8  C 0 1 Y N N -20.442 -6.812  -41.920 0.344  2.033  2.037  C16 T9C 8  
T9C C17 C9  C 0 1 Y N N -20.462 -5.434  -42.173 1.385  1.216  1.613  C17 T9C 9  
T9C C20 C10 C 0 1 Y N N -17.361 -1.557  -42.545 0.845  -2.891 0.035  C20 T9C 10 
T9C C21 C11 C 0 1 Y N N -18.113 -2.383  -41.805 1.724  -1.961 -0.404 C21 T9C 11 
T9C C22 C12 C 0 1 Y N N -17.541 -2.334  -40.454 2.055  -2.272 -1.727 C22 T9C 12 
T9C C24 C13 C 0 1 Y N N -16.813 -7.382  -41.128 -2.620 0.265  0.556  C24 T9C 13 
T9C C25 C14 C 0 1 Y N N -15.740 -7.238  -42.010 -3.166 -0.965 0.921  C25 T9C 14 
T9C C26 C15 C 0 1 Y N N -14.541 -7.902  -41.757 -4.462 -1.275 0.580  C26 T9C 15 
T9C C27 C16 C 0 1 Y N N -14.432 -8.750  -40.654 -5.243 -0.359 -0.136 C27 T9C 16 
T9C C28 C17 C 0 1 Y N N -15.510 -8.897  -39.764 -4.710 0.873  -0.507 C28 T9C 17 
T9C C29 C18 C 0 1 Y N N -16.720 -8.238  -40.011 -3.400 1.195  -0.160 C29 T9C 18 
T9C C30 C19 C 0 1 N N N -17.810 -8.326  -38.963 -2.831 2.500  -0.543 C30 T9C 19 
T9C C10 C20 C 0 1 N N S -19.336 -3.138  -42.271 2.253  -0.795 0.391  C10 T9C 20 
T9C C31 C21 C 0 1 N N N -13.150 -9.502  -40.409 -6.632 -0.701 -0.498 C31 T9C 21 
T9C C4  C22 C 0 1 Y N N -21.180 -1.255  -44.853 5.569  0.582  -0.260 C4  T9C 22 
T9C C5  C23 C 0 1 Y N N -20.699 -1.877  -43.706 4.455  -0.068 0.267  C5  T9C 23 
T9C C6  C24 C 0 1 Y N N -19.639 -2.776  -43.740 3.251  -0.004 -0.422 C6  T9C 24 
T9C C7  C25 C 0 1 Y N N -18.979 -3.079  -44.935 3.153  0.690  -1.607 C7  T9C 25 
T9C C9  C26 C 0 1 N N N -20.495 -2.443  -41.543 3.052  -1.284 1.581  C9  T9C 26 
T9C N19 N1  N 0 1 Y N N -16.414 -1.065  -41.805 0.628  -3.760 -0.975 N19 T9C 27 
T9C N23 N2  N 0 1 Y N N -16.547 -1.556  -40.554 1.398  -3.350 -2.070 N23 T9C 28 
T9C N8  N3  N 0 1 N N N -21.185 -1.673  -42.403 4.305  -0.822 1.431  N8  T9C 29 
T9C O11 O1  O 0 1 N N N -20.693 -2.541  -40.349 2.639  -1.964 2.496  O11 T9C 30 
T9C O18 O2  O 0 1 N N N -21.673 -4.834  -42.517 2.665  1.520  1.951  O18 T9C 31 
T9C O32 O3  O 0 1 N N N -18.219 -7.313  -38.411 -3.615 3.435  -1.115 O32 T9C 32 
T9C O33 O4  O 0 1 N N N -13.177 -10.491 -39.691 -7.148 -1.893 -0.140 O33 T9C 33 
T9C O34 O5  O 0 1 N N N -12.017 -9.067  -40.955 -7.310 0.093  -1.119 O34 T9C 34 
T9C O35 O6  O 0 1 N N N -18.305 -9.505  -38.596 -1.655 2.732  -0.345 O35 T9C 35 
T9C H1  H1  H 0 1 N N N -21.826 -1.536  -47.813 6.718  2.997  -1.629 H1  T9C 36 
T9C H2  H2  H 0 1 N N N -21.467 0.088   -47.135 7.579  1.442  -1.714 H2  T9C 37 
T9C H3  H3  H 0 1 N N N -20.213 -0.791  -48.073 6.611  1.999  -3.099 H3  T9C 38 
T9C H4  H4  H 0 1 N N N -18.997 -2.701  -47.049 4.189  1.882  -3.052 H4  T9C 39 
T9C H5  H5  H 0 1 N N N -17.168 -4.730  -41.646 -0.382 -1.097 -0.099 H5  T9C 40 
T9C H6  H6  H 0 1 N N N -19.204 -8.502  -41.474 -1.764 2.362  2.027  H6  T9C 41 
T9C H7  H7  H 0 1 N N N -21.354 -7.388  -41.969 0.554  2.908  2.635  H7  T9C 42 
T9C H8  H8  H 0 1 N N N -17.518 -1.336  -43.590 0.401  -2.934 1.018  H8  T9C 43 
T9C H9  H9  H 0 1 N N N -17.890 -2.848  -39.571 2.734  -1.717 -2.357 H9  T9C 44 
T9C H10 H10 H 0 1 N N N -15.839 -6.614  -42.886 -2.569 -1.676 1.474  H10 T9C 45 
T9C H11 H11 H 0 1 N N N -13.696 -7.760  -42.415 -4.879 -2.229 0.866  H11 T9C 46 
T9C H12 H12 H 0 1 N N N -15.404 -9.520  -38.888 -5.312 1.579  -1.060 H12 T9C 47 
T9C H13 H13 H 0 1 N N N -22.014 -0.570  -44.814 6.514  0.543  0.262  H13 T9C 48 
T9C H14 H14 H 0 1 N N N -18.136 -3.754  -44.958 2.210  0.732  -2.133 H14 T9C 49 
T9C H15 H15 H 0 1 N N N -15.705 -0.429  -42.110 0.042  -4.533 -0.946 H15 T9C 50 
T9C H16 H16 H 0 1 N N N -21.928 -1.052  -42.154 5.023  -0.994 2.060  H16 T9C 51 
T9C H17 H17 H 0 1 N N N -22.357 -5.493  -42.544 3.115  2.092  1.313  H17 T9C 52 
T9C H18 H18 H 0 1 N N N -18.872 -7.547  -37.762 -3.197 4.275  -1.349 H18 T9C 53 
T9C H19 H19 H 0 1 N N N -12.301 -10.850 -39.612 -8.062 -2.071 -0.399 H19 T9C 54 
# 
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 
T9C C1  C3  SING N N 1  
T9C C2  C3  SING Y N 2  
T9C C2  C7  DOUB Y N 3  
T9C C3  C4  DOUB Y N 4  
T9C C7  C6  SING Y N 5  
T9C C4  C5  SING Y N 6  
T9C C6  C5  DOUB Y N 7  
T9C C6  C10 SING N N 8  
T9C C5  N8  SING N N 9  
T9C C20 N19 SING Y N 10 
T9C C20 C21 DOUB Y N 11 
T9C O18 C17 SING N N 12 
T9C N8  C9  SING N N 13 
T9C C10 C12 SING N N 14 
T9C C10 C21 SING N N 15 
T9C C10 C9  SING N N 16 
T9C C17 C12 DOUB Y N 17 
T9C C17 C16 SING Y N 18 
T9C C12 C13 SING Y N 19 
T9C C25 C26 DOUB Y N 20 
T9C C25 C24 SING Y N 21 
T9C C16 C15 DOUB Y N 22 
T9C N19 N23 SING Y N 23 
T9C C21 C22 SING Y N 24 
T9C C26 C27 SING Y N 25 
T9C C13 C14 DOUB Y N 26 
T9C C15 C14 SING Y N 27 
T9C C9  O11 DOUB N N 28 
T9C C14 C24 SING N N 29 
T9C C24 C29 DOUB Y N 30 
T9C O34 C31 DOUB N N 31 
T9C C27 C31 SING N N 32 
T9C C27 C28 DOUB Y N 33 
T9C N23 C22 DOUB Y N 34 
T9C C31 O33 SING N N 35 
T9C C29 C28 SING Y N 36 
T9C C29 C30 SING N N 37 
T9C C30 O35 DOUB N N 38 
T9C C30 O32 SING N N 39 
T9C C1  H1  SING N N 40 
T9C C1  H2  SING N N 41 
T9C C1  H3  SING N N 42 
T9C C2  H4  SING N N 43 
T9C C13 H5  SING N N 44 
T9C C15 H6  SING N N 45 
T9C C16 H7  SING N N 46 
T9C C20 H8  SING N N 47 
T9C C22 H9  SING N N 48 
T9C C25 H10 SING N N 49 
T9C C26 H11 SING N N 50 
T9C C28 H12 SING N N 51 
T9C C4  H13 SING N N 52 
T9C C7  H14 SING N N 53 
T9C N19 H15 SING N N 54 
T9C N8  H16 SING N N 55 
T9C O18 H17 SING N N 56 
T9C O32 H18 SING N N 57 
T9C O33 H19 SING N N 58 
# 
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 
T9C InChI            InChI                1.06  "InChI=1S/C26H19N3O6/c1-13-2-6-19-21(8-13)29-25(35)26(19,16-11-27-28-12-16)20-10-14(4-7-22(20)30)17-5-3-15(23(31)32)9-18(17)24(33)34/h2-12,30H,1H3,(H,27,28)(H,29,35)(H,31,32)(H,33,34)/t26-/m1/s1" 
T9C InChIKey         InChI                1.06  QNQTUANCNUSMBX-AREMUKBSSA-N                                                                                                                                                                         
T9C SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2c(NC(=O)[C@@]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1"                                                                                                                             
T9C SMILES           CACTVS               3.385 "Cc1ccc2c(NC(=O)[C]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1"                                                                                                                               
T9C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)NC(=O)[C@]2(c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH]nc5"                                                                                                                              
T9C SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)NC(=O)C2(c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH]nc5"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           T9C 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-[3-[(3~{S})-6-methyl-2-oxidanylidene-3-(1~{H}-pyrazol-4-yl)-1~{H}-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
T9C "Create component" 2023-01-04 PDBE 
T9C "Initial release"  2023-09-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      T9C 
_pdbx_chem_comp_synonyms.name         "4-[3-[(3S)-6-methyl-2-oxidanylidene-3-(1H-pyrazol-4-yl)-1H-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
