data_QYJ
# 
_chem_comp.id                                    QYJ 
_chem_comp.name                                  "(1S,2S)-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                     QYJ 
_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        5SR3 
_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 
QYJ C18  C1  C 0 1 Y N N -49.668 -28.978 6.678  -3.298 -0.977 -0.800 C18  QYJ 1  
QYJ C16  C2  C 0 1 Y N N -49.786 -29.031 4.305  -1.327 -2.311 -1.092 C16  QYJ 2  
QYJ C17  C3  C 0 1 Y N N -50.435 -28.981 5.519  -2.696 -2.217 -0.989 C17  QYJ 3  
QYJ C15  C4  C 0 1 Y N N -48.409 -29.117 4.290  -0.540 -1.159 -1.005 C15  QYJ 4  
QYJ C14  C5  C 0 1 N N N -47.746 -29.216 2.933  0.928  -1.257 -1.115 C14  QYJ 5  
QYJ C12  C6  C 0 1 N N S -45.957 -30.224 1.634  3.143  -0.241 -1.141 C12  QYJ 6  
QYJ C11  C7  C 0 1 Y N N -45.771 -31.611 0.990  3.745  -0.631 0.192  C11  QYJ 7  
QYJ C10  C8  C 0 1 Y N N -46.557 -32.774 0.864  3.345  -1.587 1.112  C10  QYJ 8  
QYJ C20  C9  C 0 1 N N N -51.655 -29.069 8.266  -5.244 0.023  0.124  C20  QYJ 9  
QYJ C02  C10 C 0 1 N N N -43.901 -29.882 3.123  2.868  2.248  -0.957 C02  QYJ 10 
QYJ C03  C11 C 0 1 N N S -44.596 -29.610 1.792  3.750  1.139  -1.470 C03  QYJ 11 
QYJ C04  C12 C 0 1 N N N -43.849 -30.168 0.630  5.089  1.103  -0.702 C04  QYJ 12 
QYJ C05  C13 C 0 1 Y N N -44.534 -31.507 0.364  4.863  0.141  0.444  C05  QYJ 13 
QYJ C06  C14 C 0 1 Y N N -44.030 -32.556 -0.367 5.581  -0.044 1.619  C06  QYJ 14 
QYJ C08  C15 C 0 1 Y N N -44.792 -33.719 -0.484 5.177  -1.002 2.536  C08  QYJ 15 
QYJ C09  C16 C 0 1 Y N N -46.050 -33.844 0.120  4.059  -1.772 2.281  C09  QYJ 16 
QYJ C22  C17 C 0 1 N N N -53.279 -29.277 10.185 -7.189 1.042  1.180  C22  QYJ 17 
QYJ C23  C18 C 0 1 N N N -53.425 -29.464 11.691 -8.303 0.559  2.110  C23  QYJ 18 
QYJ C24  C19 C 0 1 N N N -53.547 -30.676 10.771 -8.639 1.445  0.910  C24  QYJ 19 
QYJ C26  C20 C 0 1 Y N N -48.290 -29.118 6.651  -2.517 0.172  -0.713 C26  QYJ 20 
QYJ C27  C21 C 0 1 Y N N -47.635 -29.172 5.438  -1.147 0.085  -0.815 C27  QYJ 21 
QYJ N13  N1  N 0 1 N N N -46.592 -30.105 2.885  1.686  -0.145 -1.032 N13  QYJ 22 
QYJ N19  N2  N 0 1 N N N -50.241 -29.017 7.994  -4.685 -0.884 -0.702 N19  QYJ 23 
QYJ N21  N3  N 0 1 N N N -51.923 -29.207 9.677  -6.582 0.056  0.282  N21  QYJ 24 
QYJ O01  O1  O 0 1 N N N -43.199 -28.926 3.572  2.969  2.620  0.188  O01  QYJ 25 
QYJ O07  O2  O 0 1 N N N -42.766 -32.370 -0.963 6.680  0.714  1.869  O07  QYJ 26 
QYJ O25  O3  O 0 1 N N N -52.499 -28.941 7.444  -4.540 0.811  0.726  O25  QYJ 27 
QYJ O28  O4  O 0 1 N N N -48.193 -28.703 1.965  1.455  -2.340 -1.281 O28  QYJ 28 
QYJ O29  O5  O 0 1 N N N -44.016 -30.994 3.731  1.970  2.823  -1.773 O29  QYJ 29 
QYJ H161 H1  H 0 0 N N N -50.345 -29.003 3.381  -0.861 -3.274 -1.238 H161 QYJ 30 
QYJ H171 H2  H 0 0 N N N -51.513 -28.945 5.569  -3.305 -3.107 -1.055 H171 QYJ 31 
QYJ H121 H3  H 0 0 N N N -46.508 -29.609 0.907  3.417  -0.967 -1.906 H121 QYJ 32 
QYJ H101 H4  H 0 0 N N N -47.529 -32.837 1.331  2.472  -2.190 0.914  H101 QYJ 33 
QYJ H031 H5  H 0 0 N N N -44.685 -28.521 1.665  3.918  1.243  -2.542 H031 QYJ 34 
QYJ H041 H6  H 0 0 N N N -43.932 -29.505 -0.244 5.887  0.739  -1.350 H041 QYJ 35 
QYJ H042 H7  H 0 0 N N N -42.788 -30.314 0.880  5.334  2.095  -0.323 H042 QYJ 36 
QYJ H081 H8  H 0 0 N N N -44.401 -34.547 -1.057 5.735  -1.146 3.449  H081 QYJ 37 
QYJ H091 H9  H 0 0 N N N -46.621 -34.755 0.012  3.742  -2.518 2.994  H091 QYJ 38 
QYJ H221 H10 H 0 0 N N N -54.095 -28.781 9.640  -6.515 1.811  1.559  H221 QYJ 39 
QYJ H231 H11 H 0 0 N N N -52.546 -29.358 12.344 -8.585 -0.493 2.054  H231 QYJ 40 
QYJ H232 H12 H 0 0 N N N -54.315 -29.076 12.208 -8.363 1.009  3.101  H232 QYJ 41 
QYJ H241 H13 H 0 0 N N N -52.756 -31.440 10.758 -8.920 2.479  1.110  H241 QYJ 42 
QYJ H242 H14 H 0 0 N N N -54.524 -31.158 10.621 -9.142 0.977  0.064  H242 QYJ 43 
QYJ H261 H15 H 0 0 N N N -47.732 -29.184 7.573  -2.987 1.134  -0.567 H261 QYJ 44 
QYJ H271 H16 H 0 0 N N N -46.559 -29.254 5.385  -0.542 0.977  -0.748 H271 QYJ 45 
QYJ H131 H17 H 0 0 N N N -46.271 -30.601 3.692  1.265  0.719  -0.900 H131 QYJ 46 
QYJ H191 H18 H 0 0 N N N -49.616 -29.007 8.775  -5.249 -1.472 -1.229 H191 QYJ 47 
QYJ H211 H19 H 0 0 N N N -51.157 -29.255 10.318 -7.143 -0.572 -0.198 H211 QYJ 48 
QYJ H071 H20 H 0 0 N N N -42.521 -33.155 -1.439 6.492  1.534  2.345  H071 QYJ 49 
QYJ H1   H21 H 0 1 N N N -43.508 -30.971 4.533  1.427  3.530  -1.399 H1   QYJ 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 
QYJ C02 O01  DOUB N N 1  
QYJ C04 C03  SING N N 2  
QYJ C05 C04  SING N N 3  
QYJ C06 C05  DOUB Y N 4  
QYJ O07 C06  SING N N 5  
QYJ C08 C06  SING Y N 6  
QYJ C09 C08  DOUB Y N 7  
QYJ C10 C09  SING Y N 8  
QYJ C11 C10  DOUB Y N 9  
QYJ C12 C11  SING N N 10 
QYJ N13 C12  SING N N 11 
QYJ C14 N13  SING N N 12 
QYJ C16 C15  DOUB Y N 13 
QYJ C17 C16  SING Y N 14 
QYJ C18 C17  DOUB Y N 15 
QYJ C20 N19  SING N N 16 
QYJ C22 N21  SING N N 17 
QYJ C23 C22  SING N N 18 
QYJ C24 C23  SING N N 19 
QYJ N21 C20  SING N N 20 
QYJ O25 C20  DOUB N N 21 
QYJ N19 C18  SING N N 22 
QYJ C26 C18  SING Y N 23 
QYJ C27 C26  DOUB Y N 24 
QYJ C15 C14  SING N N 25 
QYJ O28 C14  DOUB N N 26 
QYJ C03 C02  SING N N 27 
QYJ O29 C02  SING N N 28 
QYJ C03 C12  SING N N 29 
QYJ C05 C11  SING Y N 30 
QYJ C15 C27  SING Y N 31 
QYJ C22 C24  SING N N 32 
QYJ C16 H161 SING N N 33 
QYJ C17 H171 SING N N 34 
QYJ C12 H121 SING N N 35 
QYJ C10 H101 SING N N 36 
QYJ C03 H031 SING N N 37 
QYJ C04 H041 SING N N 38 
QYJ C04 H042 SING N N 39 
QYJ C08 H081 SING N N 40 
QYJ C09 H091 SING N N 41 
QYJ C22 H221 SING N N 42 
QYJ C23 H231 SING N N 43 
QYJ C23 H232 SING N N 44 
QYJ C24 H241 SING N N 45 
QYJ C24 H242 SING N N 46 
QYJ C26 H261 SING N N 47 
QYJ C27 H271 SING N N 48 
QYJ N13 H131 SING N N 49 
QYJ N19 H191 SING N N 50 
QYJ N21 H211 SING N N 51 
QYJ O07 H071 SING N N 52 
QYJ 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 
QYJ SMILES           ACDLabs              12.01 "O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O"                                                                                                                                     
QYJ 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+/m0/s1" 
QYJ InChIKey         InChI                1.03  HULQKGAWTDMSSA-FUHWJXTLSA-N                                                                                                                                                              
QYJ SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3"                                                                                                                             
QYJ SMILES           CACTVS               3.385 "OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3"                                                                                                                               
QYJ 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"                                                                                                                       
QYJ 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 
QYJ "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid"                          
QYJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{S})-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 
QYJ "Create component" 2022-06-14 RCSB 
QYJ "Initial release"  2022-07-06 RCSB 
# 
