data_QRU
# 
_chem_comp.id                                    QRU 
_chem_comp.name                                  "(1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 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                        395.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QRU 
_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        5SQJ 
_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 
QRU C18  C1  C 0 1 Y N N -49.739 -29.019 6.524  -3.107 -1.209 0.306  C18  QRU 1  
QRU C16  C2  C 0 1 Y N N -49.831 -29.107 4.140  -1.217 -1.896 1.610  C16  QRU 2  
QRU C17  C3  C 0 1 Y N N -50.497 -29.072 5.359  -2.546 -2.030 1.279  C17  QRU 3  
QRU C15  C4  C 0 1 Y N N -48.445 -29.097 4.117  -0.431 -0.936 0.969  C15  QRU 4  
QRU C14  C5  C 0 1 N N N -47.782 -29.195 2.749  0.995  -0.790 1.321  C14  QRU 5  
QRU C12  C6  C 0 1 N N R -45.690 -29.689 1.475  3.167  0.281  1.051  C12  QRU 6  
QRU C11  C7  C 0 1 Y N N -45.524 -28.358 0.754  4.021  -0.591 0.156  C11  QRU 7  
QRU C10  C8  C 0 1 Y N N -46.462 -27.616 0.028  4.262  -1.954 0.196  C10  QRU 8  
QRU C20  C9  C 0 1 N N N -51.721 -29.102 8.116  -5.183 -0.265 -0.360 C20  QRU 9  
QRU C02  C10 C 0 1 N N N -44.199 -31.167 2.801  2.489  2.690  0.851  C02  QRU 10 
QRU C03  C11 C 0 1 N N R -44.275 -30.191 1.637  3.643  1.724  0.783  C03  QRU 11 
QRU C04  C12 C 0 1 N N N -43.433 -28.922 1.800  4.195  1.629  -0.655 C04  QRU 12 
QRU C05  C13 C 0 1 Y N N -44.226 -27.900 0.946  4.612  0.184  -0.824 C05  QRU 13 
QRU C06  C14 C 0 1 Y N N -43.863 -26.671 0.385  5.445  -0.409 -1.765 C06  QRU 14 
QRU C08  C15 C 0 1 Y N N -44.804 -25.950 -0.338 5.683  -1.775 -1.721 C08  QRU 15 
QRU C09  C16 C 0 1 Y N N -46.089 -26.411 -0.526 5.090  -2.545 -0.739 C09  QRU 16 
QRU C22  C17 C 0 1 N N N -53.312 -29.248 10.025 -7.297 0.790  -0.952 C22  QRU 17 
QRU C23  C18 C 0 1 N N N -53.380 -29.155 11.544 -8.661 0.953  -0.279 C23  QRU 18 
QRU C24  C19 C 0 1 N N N -53.651 -30.491 10.848 -8.579 0.563  -1.756 C24  QRU 19 
QRU C26  C20 C 0 1 Y N N -48.357 -29.024 6.500  -2.328 -0.251 -0.336 C26  QRU 20 
QRU C27  C21 C 0 1 Y N N -47.695 -29.076 5.288  -0.997 -0.113 -0.009 C27  QRU 21 
QRU N13  N1  N 0 1 N N N -46.361 -29.505 2.743  1.752  0.137  0.701  N13  QRU 22 
QRU N19  N2  N 0 1 N N N -50.315 -29.046 7.838  -4.453 -1.350 -0.032 N19  QRU 23 
QRU N21  N3  N 0 1 N N N -51.957 -29.216 9.512  -6.504 -0.389 -0.596 N21  QRU 24 
QRU O01  O1  O 0 1 N N N -43.781 -30.767 3.919  1.911  3.014  -0.160 O01  QRU 25 
QRU O07  O2  O 0 1 N N N -42.578 -26.138 0.530  6.027  0.350  -2.730 O07  QRU 26 
QRU O25  O3  O 0 1 N N N -52.583 -29.031 7.319  -4.649 0.824  -0.442 O25  QRU 27 
QRU O28  O4  O 0 1 N N N -48.410 -29.126 1.743  1.487  -1.507 2.171  O28  QRU 28 
QRU O29  O5  O 0 1 N N N -44.546 -32.373 2.625  2.101  3.191  2.034  O29  QRU 29 
QRU H161 H1  H 0 0 N N N -50.390 -29.142 3.216  -0.781 -2.534 2.366  H161 QRU 30 
QRU H171 H2  H 0 0 N N N -51.576 -29.086 5.401  -3.154 -2.772 1.775  H171 QRU 31 
QRU H121 H3  H 0 0 N N N -46.257 -30.383 0.837  3.326  0.018  2.098  H121 QRU 32 
QRU H101 H4  H 0 0 N N N -47.469 -27.985 -0.097 3.800  -2.559 0.962  H101 QRU 33 
QRU H031 H5  H 0 0 N N N -43.967 -30.707 0.716  4.427  2.010  1.484  H031 QRU 34 
QRU H041 H6  H 0 0 N N N -43.381 -28.609 2.853  3.419  1.886  -1.376 H041 QRU 35 
QRU H042 H7  H 0 0 N N N -42.415 -29.065 1.410  5.055  2.288  -0.775 H042 QRU 36 
QRU H081 H8  H 0 0 N N N -44.520 -25.000 -0.766 6.330  -2.235 -2.452 H081 QRU 37 
QRU H091 H9  H 0 0 N N N -46.797 -25.833 -1.102 5.275  -3.608 -0.702 H091 QRU 38 
QRU H221 H10 H 0 0 N N N -54.121 -28.781 9.444  -6.727 1.696  -1.160 H221 QRU 39 
QRU H232 H11 H 0 0 N N N -52.458 -29.016 12.128 -8.968 0.184  0.429  H232 QRU 40 
QRU H231 H12 H 0 0 N N N -54.205 -28.608 12.025 -8.989 1.966  -0.043 H231 QRU 41 
QRU H241 H13 H 0 0 N N N -52.924 -31.312 10.930 -8.852 1.319  -2.492 H241 QRU 42 
QRU H242 H14 H 0 0 N N N -54.670 -30.904 10.827 -8.832 -0.464 -2.020 H242 QRU 43 
QRU H261 H15 H 0 0 N N N -47.798 -28.987 7.423  -2.766 0.384  -1.091 H261 QRU 44 
QRU H271 H16 H 0 0 N N N -46.616 -29.100 5.251  -0.393 0.631  -0.506 H271 QRU 45 
QRU H131 H17 H 0 0 N N N -45.856 -29.590 3.602  1.359  0.709  0.023  H131 QRU 46 
QRU H191 H18 H 0 0 N N N -49.690 -29.024 8.618  -4.863 -2.229 -0.031 H191 QRU 47 
QRU H211 H19 H 0 0 N N N -51.184 -29.274 10.144 -6.929 -1.258 -0.531 H211 QRU 48 
QRU H071 H20 H 0 0 N N N -42.529 -25.302 0.081  6.890  0.708  -2.482 H071 QRU 49 
QRU H1   H21 H 0 1 N N N -44.434 -32.857 3.435  1.356  3.807  2.027  H1   QRU 50 
# 
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 
QRU C02 O01  DOUB N N 1  
QRU C04 C03  SING N N 2  
QRU C05 C04  SING N N 3  
QRU C06 C05  DOUB Y N 4  
QRU O07 C06  SING N N 5  
QRU C08 C06  SING Y N 6  
QRU C09 C08  DOUB Y N 7  
QRU C10 C09  SING Y N 8  
QRU C11 C10  DOUB Y N 9  
QRU C12 C11  SING N N 10 
QRU N13 C12  SING N N 11 
QRU C14 N13  SING N N 12 
QRU C16 C15  DOUB Y N 13 
QRU C17 C16  SING Y N 14 
QRU C18 C17  DOUB Y N 15 
QRU C20 N19  SING N N 16 
QRU C22 N21  SING N N 17 
QRU C23 C22  SING N N 18 
QRU C24 C23  SING N N 19 
QRU N21 C20  SING N N 20 
QRU O25 C20  DOUB N N 21 
QRU N19 C18  SING N N 22 
QRU C26 C18  SING Y N 23 
QRU C27 C26  DOUB Y N 24 
QRU C15 C14  SING N N 25 
QRU O28 C14  DOUB N N 26 
QRU C03 C02  SING N N 27 
QRU O29 C02  SING N N 28 
QRU C03 C12  SING N N 29 
QRU C05 C11  SING Y N 30 
QRU C15 C27  SING Y N 31 
QRU C22 C24  SING N N 32 
QRU C16 H161 SING N N 33 
QRU C17 H171 SING N N 34 
QRU C12 H121 SING N N 35 
QRU C10 H101 SING N N 36 
QRU C03 H031 SING N N 37 
QRU C04 H041 SING N N 38 
QRU C04 H042 SING N N 39 
QRU C08 H081 SING N N 40 
QRU C09 H091 SING N N 41 
QRU C22 H221 SING N N 42 
QRU C23 H232 SING N N 43 
QRU C23 H231 SING N N 44 
QRU C24 H241 SING N N 45 
QRU C24 H242 SING N N 46 
QRU C26 H261 SING N N 47 
QRU C27 H271 SING N N 48 
QRU N13 H131 SING N N 49 
QRU N19 H191 SING N N 50 
QRU N21 H211 SING N N 51 
QRU O07 H071 SING N N 52 
QRU O29 H1   SING N N 53 
# 
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 
QRU SMILES           ACDLabs              12.01 "O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O"                                                                                                                                     
QRU InChI            InChI                1.03  "InChI=1S/C21H21N3O5/c25-17-3-1-2-14-15(17)10-16(20(27)28)18(14)24-19(26)11-4-6-12(7-5-11)22-21(29)23-13-8-9-13/h1-7,13,16,18,25H,8-10H2,(H,24,26)(H,27,28)(H2,22,23,29)/t16-,18+/m1/s1" 
QRU InChIKey         InChI                1.03  HULQKGAWTDMSSA-AEFFLSMTSA-N                                                                                                                                                              
QRU SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3"                                                                                                                           
QRU SMILES           CACTVS               3.385 "OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3"                                                                                                                               
QRU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O"                                                                                                                         
QRU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=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 
QRU "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid"                          
QRU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{R})-1-[[4-(cyclopropylcarbamoylamino)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 
QRU "Create component" 2022-06-14 RCSB 
QRU "Initial release"  2022-07-06 RCSB 
# 
