data_QUR
# 
_chem_comp.id                                    QUR 
_chem_comp.name                                  "(3R,4R)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 N2 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                        290.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QUR 
_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        5SQT 
_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 
QUR C18  C1  C 0 1 N N R -45.651 -30.338 3.038  3.270  0.407  0.162  C18  QUR 1  
QUR C17  C2  C 0 1 N N N -46.668 -29.599 4.095  1.856  0.586  0.747  C17  QUR 2  
QUR C14  C3  C 0 1 N N N -52.922 -29.871 5.734  -4.003 -0.733 -1.074 C14  QUR 3  
QUR C12  C4  C 0 1 Y N N -50.777 -29.317 5.629  -2.275 -0.108 0.131  C12  QUR 4  
QUR C10  C5  C 0 1 Y N N -51.183 -29.378 7.028  -3.211 0.926  0.156  C10  QUR 5  
QUR C19  C6  C 0 1 N N N -44.197 -30.346 3.546  3.390  1.137  -1.150 C19  QUR 6  
QUR C01  C7  C 0 1 N N N -45.345 -30.343 0.662  4.834  -1.576 0.329  C01  QUR 7  
QUR C02  C8  C 0 1 N N R -45.765 -29.558 1.931  3.426  -1.117 -0.052 C02  QUR 8  
QUR C03  C9  C 0 1 N N N -47.331 -29.204 1.880  2.374  -1.710 0.919  C03  QUR 9  
QUR C05  C10 C 0 1 N N N -49.103 -28.937 3.828  -0.069 -1.050 0.809  C05  QUR 10 
QUR C06  C11 C 0 1 Y N N -49.481 -28.993 5.304  -1.069 0.035  0.826  C06  QUR 11 
QUR C07  C12 C 0 1 Y N N -48.548 -28.705 6.311  -0.817 1.211  1.536  C07  QUR 12 
QUR C08  C13 C 0 1 Y N N -48.943 -28.766 7.676  -1.753 2.225  1.552  C08  QUR 13 
QUR C09  C14 C 0 1 Y N N -50.264 -29.103 8.013  -2.947 2.086  0.865  C09  QUR 14 
QUR N04  N1  N 0 1 N N N -47.763 -29.241 3.355  1.246  -0.755 0.823  N04  QUR 15 
QUR N11  N2  N 0 1 N N N -52.602 -29.751 7.016  -4.293 0.501  -0.615 N11  QUR 16 
QUR O13  O1  O 0 1 N N N -51.982 -29.659 4.845  -2.792 -1.102 -0.627 O13  QUR 17 
QUR O15  O2  O 0 1 N N N -54.021 -30.174 5.407  -4.728 -1.409 -1.778 O15  QUR 18 
QUR O16  O3  O 0 1 N N N -49.947 -28.659 3.052  -0.431 -2.210 0.781  O16  QUR 19 
QUR O20  O4  O 0 1 N N N -43.600 -31.439 3.746  3.634  0.524  -2.163 O20  QUR 20 
QUR O21  O5  O 0 1 N N N -43.601 -29.255 3.756  3.227  2.469  -1.195 O21  QUR 21 
QUR H181 H1  H 0 0 N N N -45.999 -31.368 2.873  4.019  0.768  0.866  H181 QUR 22 
QUR H172 H2  H 0 0 N N N -46.190 -28.709 4.531  1.919  1.022  1.743  H172 QUR 23 
QUR H171 H3  H 0 0 N N N -46.957 -30.291 4.900  1.264  1.227  0.094  H171 QUR 24 
QUR H012 H4  H 0 0 N N N -44.271 -30.577 0.713  5.020  -1.348 1.378  H012 QUR 25 
QUR H011 H5  H 0 0 N N N -45.921 -31.278 0.602  4.922  -2.651 0.170  H011 QUR 26 
QUR H013 H6  H 0 0 N N N -45.545 -29.731 -0.230 5.566  -1.057 -0.290 H013 QUR 27 
QUR H021 H7  H 0 0 N N N -45.186 -28.626 2.004  3.199  -1.387 -1.084 H021 QUR 28 
QUR H032 H8  H 0 0 N N N -47.493 -28.205 1.449  2.066  -2.703 0.591  H032 QUR 29 
QUR H031 H9  H 0 0 N N N -47.883 -29.951 1.291  2.766  -1.746 1.935  H031 QUR 30 
QUR H071 H10 H 0 0 N N N -47.534 -28.438 6.051  0.112  1.327  2.075  H071 QUR 31 
QUR H081 H11 H 0 0 N N N -48.226 -28.553 8.455  -1.553 3.132  2.103  H081 QUR 32 
QUR H091 H12 H 0 0 N N N -50.559 -29.146 9.051  -3.674 2.884  0.882  H091 QUR 33 
QUR H111 H13 H 0 0 N N N -53.200 -29.886 7.806  -5.105 1.002  -0.789 H111 QUR 34 
QUR H1   H14 H 0 1 N N N -42.718 -29.429 4.059  3.314  2.893  -2.059 H1   QUR 35 
# 
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 
QUR C02 C01  SING N N 1  
QUR C03 C02  SING N N 2  
QUR N04 C03  SING N N 3  
QUR C08 C07  DOUB Y N 4  
QUR C09 C08  SING Y N 5  
QUR C10 C09  DOUB Y N 6  
QUR N11 C10  SING N N 7  
QUR C07 C06  SING Y N 8  
QUR C12 C06  DOUB Y N 9  
QUR O13 C12  SING N N 10 
QUR C14 O13  SING N N 11 
QUR O15 C14  DOUB N N 12 
QUR C06 C05  SING N N 13 
QUR O16 C05  DOUB N N 14 
QUR C05 N04  SING N N 15 
QUR C17 N04  SING N N 16 
QUR C18 C17  SING N N 17 
QUR C19 C18  SING N N 18 
QUR O20 C19  DOUB N N 19 
QUR O21 C19  SING N N 20 
QUR C02 C18  SING N N 21 
QUR C10 C12  SING Y N 22 
QUR N11 C14  SING N N 23 
QUR C18 H181 SING N N 24 
QUR C17 H172 SING N N 25 
QUR C17 H171 SING N N 26 
QUR C01 H012 SING N N 27 
QUR C01 H011 SING N N 28 
QUR C01 H013 SING N N 29 
QUR C02 H021 SING N N 30 
QUR C03 H032 SING N N 31 
QUR C03 H031 SING N N 32 
QUR C07 H071 SING N N 33 
QUR C08 H081 SING N N 34 
QUR C09 H091 SING N N 35 
QUR N11 H111 SING N N 36 
QUR O21 H1   SING N N 37 
# 
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 
QUR SMILES           ACDLabs              12.01 "O=C(O)C1CN(CC1C)C(=O)c1cccc2NC(=O)Oc12"                                                                                                
QUR InChI            InChI                1.03  "InChI=1S/C14H14N2O5/c1-7-5-16(6-9(7)13(18)19)12(17)8-3-2-4-10-11(8)21-14(20)15-10/h2-4,7,9H,5-6H2,1H3,(H,15,20)(H,18,19)/t7-,9-/m0/s1" 
QUR InChIKey         InChI                1.03  TZMSGRKICMJVLM-CBAPKCEASA-N                                                                                                             
QUR SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CN(C[C@@H]1C(O)=O)C(=O)c2cccc3NC(=O)Oc23"                                                                                       
QUR SMILES           CACTVS               3.385 "C[CH]1CN(C[CH]1C(O)=O)C(=O)c2cccc3NC(=O)Oc23"                                                                                          
QUR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CN(C[C@@H]1C(=O)O)C(=O)c2cccc3c2OC(=O)N3"                                                                                       
QUR SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CN(CC1C(=O)O)C(=O)c2cccc3c2OC(=O)N3"                                                                                                
# 
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 
QUR "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,4R)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid"              
QUR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R},4~{R})-4-methyl-1-[(2-oxidanylidene-3~{H}-1,3-benzoxazol-7-yl)carbonyl]pyrrolidine-3-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 
QUR "Create component" 2022-06-14 RCSB 
QUR "Initial release"  2022-07-06 RCSB 
# 
