data_QRI
# 
_chem_comp.id                                    QRI 
_chem_comp.name                                  "(1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-14 
_chem_comp.pdbx_modified_date                    2022-07-01 
_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                        369.371 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QRI 
_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        5SQI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
QRI C01  C1  C 0 1 N N N -53.392 -29.335 9.898  8.482  0.146  -0.112 C01  QRI 1  
QRI C03  C2  C 0 1 N N N -51.680 -29.145 8.101  6.069  0.277  -0.420 C03  QRI 2  
QRI C05  C3  C 0 1 Y N N -49.668 -29.018 6.560  3.704  0.308  -0.643 C05  QRI 3  
QRI C06  C4  C 0 1 Y N N -50.403 -29.028 5.383  3.474  0.917  0.586  C06  QRI 4  
QRI C07  C5  C 0 1 Y N N -49.719 -29.046 4.181  2.218  0.885  1.148  C07  QRI 5  
QRI C08  C6  C 0 1 Y N N -48.332 -29.069 4.171  1.173  0.238  0.481  C08  QRI 6  
QRI C09  C7  C 0 1 N N N -47.606 -29.136 2.837  -0.176 0.201  1.080  C09  QRI 7  
QRI C11  C8  C 0 1 N N R -45.535 -29.658 1.569  -2.520 -0.459 1.031  C11  QRI 8  
QRI C12  C9  C 0 1 N N R -44.094 -30.136 1.657  -3.289 -1.705 0.544  C12  QRI 9  
QRI C13  C10 C 0 1 N N N -43.917 -31.081 2.848  -2.335 -2.804 0.153  C13  QRI 10 
QRI C16  C11 C 0 1 N N N -43.284 -28.877 1.779  -4.046 -1.166 -0.688 C16  QRI 11 
QRI C17  C12 C 0 1 Y N N -44.093 -27.870 0.947  -4.215 0.316  -0.433 C17  QRI 12 
QRI C18  C13 C 0 1 Y N N -43.724 -26.670 0.339  -5.071 1.240  -1.020 C18  QRI 13 
QRI C20  C14 C 0 1 Y N N -44.667 -25.946 -0.370 -5.045 2.566  -0.617 C20  QRI 14 
QRI C21  C15 C 0 1 Y N N -45.974 -26.388 -0.493 -4.167 2.968  0.371  C21  QRI 15 
QRI C22  C16 C 0 1 Y N N -46.347 -27.578 0.103  -3.317 2.048  0.955  C22  QRI 16 
QRI C23  C17 C 0 1 Y N N -45.406 -28.313 0.827  -3.339 0.723  0.555  C23  QRI 17 
QRI C25  C18 C 0 1 Y N N -47.613 -29.108 5.355  1.408  -0.373 -0.753 C25  QRI 18 
QRI C26  C19 C 0 1 Y N N -48.290 -29.087 6.556  2.665  -0.331 -1.312 C26  QRI 19 
QRI N02  N1  N 0 1 N N N -52.013 -29.280 9.490  7.297  0.218  -0.971 N02  QRI 20 
QRI N04  N2  N 0 1 N N N -50.265 -29.072 7.861  4.978  0.343  -1.209 N04  QRI 21 
QRI N10  N3  N 0 1 N N N -46.207 -29.523 2.834  -1.182 -0.422 0.437  N10  QRI 22 
QRI O14  O1  O 0 1 N N N -44.366 -32.256 2.780  -2.000 -2.931 -1.001 O14  QRI 23 
QRI O15  O2  O 0 1 N N N -43.333 -30.690 3.893  -1.857 -3.641 1.087  O15  QRI 24 
QRI O19  O3  O 0 1 N N N -42.419 -26.180 0.430  -5.934 0.843  -1.992 O19  QRI 25 
QRI O24  O4  O 0 1 N N N -48.191 -28.948 1.824  -0.378 0.734  2.154  O24  QRI 26 
QRI O27  O5  O 0 1 N N N -52.508 -29.061 7.259  5.944  0.271  0.790  O27  QRI 27 
QRI H012 H1  H 0 0 N N N -53.447 -29.439 10.992 8.428  -0.749 0.508  H012 QRI 28 
QRI H011 H2  H 0 0 N N N -53.902 -28.410 9.591  9.378  0.105  -0.732 H011 QRI 29 
QRI H013 H3  H 0 0 N N N -53.881 -30.198 9.423  8.522  1.029  0.526  H013 QRI 30 
QRI H061 H4  H 0 0 N N N -51.483 -29.022 5.405  4.282  1.416  1.101  H061 QRI 31 
QRI H071 H5  H 0 0 N N N -50.265 -29.042 3.249  2.040  1.357  2.102  H071 QRI 32 
QRI H111 H6  H 0 0 N N N -46.095 -30.353 0.926  -2.451 -0.457 2.119  H111 QRI 33 
QRI H121 H7  H 0 0 N N N -43.825 -30.663 0.730  -3.987 -2.053 1.306  H121 QRI 34 
QRI H162 H8  H 0 0 N N N -43.209 -28.554 2.828  -3.461 -1.330 -1.594 H162 QRI 35 
QRI H161 H9  H 0 0 N N N -42.275 -29.014 1.364  -5.019 -1.650 -0.776 H161 QRI 36 
QRI H201 H10 H 0 0 N N N -44.377 -25.016 -0.837 -5.710 3.284  -1.074 H201 QRI 37 
QRI H211 H11 H 0 0 N N N -46.695 -25.808 -1.050 -4.145 4.000  0.686  H211 QRI 38 
QRI H221 H12 H 0 0 N N N -47.361 -27.938 0.009  -2.632 2.365  1.727  H221 QRI 39 
QRI H251 H13 H 0 0 N N N -46.534 -29.154 5.337  0.603  -0.873 -1.271 H251 QRI 40 
QRI H261 H14 H 0 0 N N N -47.745 -29.124 7.488  2.846  -0.799 -2.268 H261 QRI 41 
QRI H021 H15 H 0 0 N N N -51.287 -29.336 10.175 7.397  0.223  -1.936 H021 QRI 42 
QRI H041 H16 H 0 0 N N N -49.657 -29.058 8.655  5.080  0.415  -2.171 H041 QRI 43 
QRI H101 H17 H 0 0 N N N -45.721 -29.692 3.692  -1.020 -0.847 -0.420 H101 QRI 44 
QRI H1   H18 H 0 1 N N N -43.315 -31.395 4.529  -1.248 -4.331 0.788  H1   QRI 45 
QRI H191 H19 H 0 0 N N N -42.355 -25.358 -0.042 -6.794 0.553  -1.659 H191 QRI 46 
# 
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 
QRI N02 C01  SING N N 1  
QRI C03 N02  SING N N 2  
QRI C05 N04  SING N N 3  
QRI C06 C05  DOUB Y N 4  
QRI C07 C06  SING Y N 5  
QRI C08 C07  DOUB Y N 6  
QRI C11 N10  SING N N 7  
QRI C12 C11  SING N N 8  
QRI O14 C13  DOUB N N 9  
QRI O15 C13  SING N N 10 
QRI C13 C12  SING N N 11 
QRI C16 C12  SING N N 12 
QRI C17 C16  SING N N 13 
QRI C18 C17  DOUB Y N 14 
QRI O19 C18  SING N N 15 
QRI C20 C18  SING Y N 16 
QRI C21 C20  DOUB Y N 17 
QRI C22 C21  SING Y N 18 
QRI C23 C22  DOUB Y N 19 
QRI N10 C09  SING N N 20 
QRI O24 C09  DOUB N N 21 
QRI C09 C08  SING N N 22 
QRI C25 C08  SING Y N 23 
QRI C26 C25  DOUB Y N 24 
QRI N04 C03  SING N N 25 
QRI O27 C03  DOUB N N 26 
QRI C05 C26  SING Y N 27 
QRI C11 C23  SING N N 28 
QRI C17 C23  SING Y N 29 
QRI C01 H012 SING N N 30 
QRI C01 H011 SING N N 31 
QRI C01 H013 SING N N 32 
QRI C06 H061 SING N N 33 
QRI C07 H071 SING N N 34 
QRI C11 H111 SING N N 35 
QRI C12 H121 SING N N 36 
QRI C16 H162 SING N N 37 
QRI C16 H161 SING N N 38 
QRI C20 H201 SING N N 39 
QRI C21 H211 SING N N 40 
QRI C22 H221 SING N N 41 
QRI C25 H251 SING N N 42 
QRI C26 H261 SING N N 43 
QRI N02 H021 SING N N 44 
QRI N04 H041 SING N N 45 
QRI N10 H101 SING N N 46 
QRI O15 H1   SING N N 47 
QRI O19 H191 SING N N 48 
# 
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 
QRI SMILES           ACDLabs              12.01 "CNC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O"                                                                                                                              
QRI InChI            InChI                1.03  "InChI=1S/C19H19N3O5/c1-20-19(27)21-11-7-5-10(6-8-11)17(24)22-16-12-3-2-4-15(23)13(12)9-14(16)18(25)26/h2-8,14,16,23H,9H2,1H3,(H,22,24)(H,25,26)(H2,20,21,27)/t14-,16+/m1/s1" 
QRI InChIKey         InChI                1.03  AIAOTJWQHRPTHB-ZBFHGGJFSA-N                                                                                                                                                   
QRI SMILES_CANONICAL CACTVS               3.385 "CNC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2[C@@H](Cc3c(O)cccc23)C(O)=O"                                                                                                                  
QRI SMILES           CACTVS               3.385 "CNC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3c(O)cccc23)C(O)=O"                                                                                                                      
QRI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)Nc1ccc(cc1)C(=O)N[C@H]2c3cccc(c3C[C@H]2C(=O)O)O"                                                                                                                      
QRI SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)Nc1ccc(cc1)C(=O)NC2c3cccc(c3CC2C(=O)O)O"                                                                                                                              
# 
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 
QRI "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid"                          
QRI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{R})-1-[[4-(methylcarbamoylamino)phenyl]carbonylamino]-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic 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 
QRI "Create component" 2022-06-14 RCSB 
QRI "Initial release"  2022-07-06 RCSB 
# 
