data_QQR
# 
_chem_comp.id                                    QQR 
_chem_comp.name                                  "(1S,2S)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 N4 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                        396.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QQR 
_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        5SQG 
_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 
QQR C02  C1  C 0 1 N N N -43.474 -30.152 3.059  2.625  -2.187 1.033  C02  QQR 1  
QQR C03  C2  C 0 1 N N S -44.036 -30.097 1.640  3.527  -1.108 1.574  C03  QQR 2  
QQR C04  C3  C 0 1 N N N -43.646 -31.306 0.834  4.934  -1.204 0.948  C04  QQR 3  
QQR C05  C4  C 0 1 Y N N -44.909 -32.137 0.600  4.891  -0.300 -0.265 C05  QQR 4  
QQR C06  C5  C 0 1 Y N N -45.062 -33.404 0.026  5.734  -0.232 -1.367 C06  QQR 5  
QQR C08  C6  C 0 1 Y N N -46.328 -33.973 -0.069 5.491  0.693  -2.372 C08  QQR 6  
QQR C09  C7  C 0 1 Y N N -47.444 -33.285 0.406  4.409  1.546  -2.274 C09  QQR 7  
QQR C10  C8  C 0 1 Y N N -47.291 -32.025 0.977  3.572  1.478  -1.178 C10  QQR 8  
QQR C11  C9  C 0 1 Y N N -46.015 -31.452 1.078  3.810  0.556  -0.172 C11  QQR 9  
QQR C12  C10 C 0 1 N N S -45.551 -30.079 1.636  3.053  0.286  1.111  C12  QQR 10 
QQR C14  C11 C 0 1 N N N -47.453 -29.188 2.950  0.890  1.403  1.007  C14  QQR 11 
QQR C15  C12 C 0 1 Y N N -48.068 -29.086 4.343  -0.564 1.391  0.750  C15  QQR 12 
QQR C16  C13 C 0 1 Y N N -49.447 -29.053 4.479  -1.203 0.214  0.357  C16  QQR 13 
QQR C18  C14 C 0 1 Y N N -49.220 -29.001 6.744  -3.239 1.295  0.260  C18  QQR 14 
QQR C20  C15 C 0 1 N N N -51.182 -29.047 8.375  -5.186 0.047  -0.260 C20  QQR 15 
QQR C22  C16 C 0 1 N N N -52.781 -29.119 10.337 -7.157 -1.319 -0.693 C22  QQR 16 
QQR C23  C17 C 0 1 N N N -52.810 -29.004 11.857 -8.256 -1.342 -1.758 C23  QQR 17 
QQR C24  C18 C 0 1 N N N -53.077 -30.353 11.192 -8.620 -1.496 -0.280 C24  QQR 18 
QQR C26  C19 C 0 1 Y N N -47.842 -29.072 6.690  -2.669 2.502  0.655  C26  QQR 19 
QQR C27  C20 C 0 1 Y N N -47.237 -29.121 5.453  -1.323 2.560  0.904  C27  QQR 20 
QQR N13  N1  N 0 1 N N N -46.167 -29.883 2.905  1.610  0.274  0.856  N13  QQR 21 
QQR N17  N2  N 0 1 Y N N -49.999 -29.013 5.677  -2.500 0.203  0.128  N17  QQR 22 
QQR N19  N3  N 0 1 N N N -49.769 -28.994 8.080  -4.604 1.233  0.007  N19  QQR 23 
QQR N21  N4  N 0 1 N N N -51.436 -29.077 9.801  -6.524 -0.030 -0.403 N21  QQR 24 
QQR O01  O1  O 0 1 N N N -42.950 -29.119 3.568  2.809  -2.628 -0.077 O01  QQR 25 
QQR O07  O2  O 0 1 N N N -43.943 -34.104 -0.458 6.797  -1.072 -1.462 O07  QQR 26 
QQR O25  O3  O 0 1 N N N -52.043 -29.050 7.552  -4.505 -0.953 -0.373 O25  QQR 27 
QQR O28  O4  O 0 1 N N N -48.012 -28.807 1.975  1.437  2.432  1.354  O28  QQR 28 
QQR O29  O5  O 0 1 N N N -43.545 -31.226 3.716  1.621  -2.663 1.786  O29  QQR 29 
QQR H031 H1  H 0 0 N N N -43.662 -29.191 1.141  3.579  -1.158 2.662  H031 QQR 30 
QQR H042 H2  H 0 0 N N N -43.220 -30.992 -0.130 5.687  -0.853 1.655  H042 QQR 31 
QQR H041 H3  H 0 0 N N N -42.903 -31.901 1.386  5.146  -2.230 0.650  H041 QQR 32 
QQR H081 H4  H 0 0 N N N -46.447 -34.951 -0.512 6.147  0.746  -3.228 H081 QQR 33 
QQR H091 H5  H 0 0 N N N -48.426 -33.729 0.331  4.219  2.268  -3.055 H091 QQR 34 
QQR H101 H6  H 0 0 N N N -48.154 -31.489 1.342  2.727  2.146  -1.104 H101 QQR 35 
QQR H121 H7  H 0 0 N N N -45.887 -29.298 0.938  3.299  1.038  1.860  H121 QQR 36 
QQR H161 H8  H 0 0 N N N -50.073 -29.060 3.599  -0.630 -0.694 0.240  H161 QQR 37 
QQR H221 H9  H 0 0 N N N -53.610 -28.674 9.767  -6.505 -2.189 -0.623 H221 QQR 38 
QQR H232 H10 H 0 0 N N N -51.875 -28.841 12.414 -8.507 -0.398 -2.243 H232 QQR 39 
QQR H231 H11 H 0 0 N N N -53.630 -28.463 12.352 -8.326 -2.227 -2.390 H231 QQR 40 
QQR H241 H12 H 0 0 N N N -52.334 -31.161 11.268 -8.930 -2.484 0.061  H241 QQR 41 
QQR H242 H13 H 0 0 N N N -54.089 -30.783 11.206 -9.111 -0.655 0.208  H242 QQR 42 
QQR H261 H14 H 0 0 N N N -47.253 -29.089 7.595  -3.281 3.386  0.759  H261 QQR 43 
QQR H271 H15 H 0 0 N N N -46.164 -29.184 5.352  -0.858 3.485  1.211  H271 QQR 44 
QQR H131 H16 H 0 0 N N N -45.732 -30.212 3.743  1.173  -0.547 0.579  H131 QQR 45 
QQR H191 H17 H 0 0 N N N -49.131 -28.950 8.849  -5.138 2.042  0.023  H191 QQR 46 
QQR H211 H18 H 0 0 N N N -50.661 -29.068 10.433 -7.068 0.768  -0.312 H211 QQR 47 
QQR H071 H19 H 0 0 N N N -44.221 -34.940 -0.812 6.602  -1.906 -1.911 H071 QQR 48 
QQR H1   H20 H 0 1 N N N -43.162 -31.098 4.576  1.072  -3.358 1.398  H1   QQR 49 
# 
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 
QQR C02 O01  DOUB N N 1  
QQR C04 C03  SING N N 2  
QQR C05 C04  SING N N 3  
QQR C06 C05  DOUB Y N 4  
QQR O07 C06  SING N N 5  
QQR C08 C06  SING Y N 6  
QQR C09 C08  DOUB Y N 7  
QQR C10 C09  SING Y N 8  
QQR C11 C10  DOUB Y N 9  
QQR C12 C11  SING N N 10 
QQR N13 C12  SING N N 11 
QQR C14 N13  SING N N 12 
QQR C16 C15  DOUB Y N 13 
QQR N17 C16  SING Y N 14 
QQR C18 N17  DOUB Y N 15 
QQR C20 N19  SING N N 16 
QQR C22 N21  SING N N 17 
QQR C23 C22  SING N N 18 
QQR C24 C23  SING N N 19 
QQR N21 C20  SING N N 20 
QQR O25 C20  DOUB N N 21 
QQR N19 C18  SING N N 22 
QQR C26 C18  SING Y N 23 
QQR C27 C26  DOUB Y N 24 
QQR C15 C14  SING N N 25 
QQR O28 C14  DOUB N N 26 
QQR C03 C02  SING N N 27 
QQR O29 C02  SING N N 28 
QQR C03 C12  SING N N 29 
QQR C05 C11  SING Y N 30 
QQR C15 C27  SING Y N 31 
QQR C22 C24  SING N N 32 
QQR C03 H031 SING N N 33 
QQR C04 H042 SING N N 34 
QQR C04 H041 SING N N 35 
QQR C08 H081 SING N N 36 
QQR C09 H091 SING N N 37 
QQR C10 H101 SING N N 38 
QQR C12 H121 SING N N 39 
QQR C16 H161 SING N N 40 
QQR C22 H221 SING N N 41 
QQR C23 H232 SING N N 42 
QQR C23 H231 SING N N 43 
QQR C24 H241 SING N N 44 
QQR C24 H242 SING N N 45 
QQR C26 H261 SING N N 46 
QQR C27 H271 SING N N 47 
QQR N13 H131 SING N N 48 
QQR N19 H191 SING N N 49 
QQR N21 H211 SING N N 50 
QQR O07 H071 SING N N 51 
QQR O29 H1   SING N N 52 
# 
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 
QQR SMILES           ACDLabs              12.01 "O=C(Nc1ccc(cn1)C(=O)NC1c2cccc(O)c2CC1C(=O)O)NC1CC1"                                                                                                                                             
QQR InChI            InChI                1.03  "InChI=1S/C20H20N4O5/c25-15-3-1-2-12-13(15)8-14(19(27)28)17(12)24-18(26)10-4-7-16(21-9-10)23-20(29)22-11-5-6-11/h1-4,7,9,11,14,17,25H,5-6,8H2,(H,24,26)(H,27,28)(H2,21,22,23,29)/t14-,17+/m0/s1" 
QQR InChIKey         InChI                1.03  GOCJXWMVGSTUHD-WMLDXEAASA-N                                                                                                                                                                      
QQR SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)nc3"                                                                                                                                     
QQR SMILES           CACTVS               3.385 "OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)nc3"                                                                                                                                       
QQR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(nc3)NC(=O)NC4CC4)C(=O)O"                                                                                                                               
QQR SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(nc3)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 
QQR "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid"               
QQR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{S})-1-[[6-(cyclopropylcarbamoylamino)pyridin-3-yl]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 
QQR "Create component" 2022-06-14 RCSB 
QQR "Initial release"  2022-07-06 RCSB 
# 
