data_WQO
# 
_chem_comp.id                                    WQO 
_chem_comp.name                                  "(1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-13 
_chem_comp.pdbx_modified_date                    2022-11-04 
_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                        313.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WQO 
_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        8ERS 
_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 
WQO C18  C1  C 0 1 Y N N -45.834 -25.798 -0.683 -2.362 3.395  -0.007 C18  WQO 1  
WQO C16  C2  C 0 1 Y N N -45.396 -27.717 0.657  -2.112 1.010  0.031  C16  WQO 2  
WQO C17  C3  C 0 1 Y N N -46.305 -26.820 0.112  -1.589 2.276  0.237  C17  WQO 3  
WQO C15  C4  C 0 1 Y N N -44.030 -27.582 0.396  -3.411 0.867  -0.419 C15  WQO 4  
WQO C14  C5  C 0 1 N N N -43.267 -28.718 1.102  -3.743 -0.603 -0.564 C14  WQO 5  
WQO C11  C6  C 0 1 N N N -44.079 -30.673 2.483  -2.474 -2.659 0.121  C11  WQO 6  
WQO C10  C7  C 0 1 N N S -44.269 -29.203 2.131  -2.379 -1.326 -0.576 C10  WQO 7  
WQO C20  C8  C 0 1 Y N N -43.571 -26.556 -0.406 -4.187 1.989  -0.652 C20  WQO 8  
WQO C19  C9  C 0 1 Y N N -44.489 -25.673 -0.937 -3.662 3.251  -0.451 C19  WQO 9  
WQO C02  C10 C 0 1 Y N N -49.889 -28.935 6.282  4.881  -0.023 -0.828 C02  WQO 10 
WQO C03  C11 C 0 1 Y N N -50.605 -28.984 5.103  4.607  0.289  0.498  C03  WQO 11 
WQO C04  C12 C 0 1 Y N N -49.910 -28.909 3.921  3.300  0.281  0.952  C04  WQO 12 
WQO C06  C13 C 0 1 Y N N -48.538 -28.776 3.897  2.259  -0.042 0.066  C06  WQO 13 
WQO C07  C14 C 0 1 N N N -47.818 -28.737 2.569  0.865  -0.052 0.537  C07  WQO 14 
WQO C09  C15 C 0 1 N N R -45.625 -28.932 1.567  -1.482 -0.353 0.219  C09  WQO 15 
WQO C22  C16 C 0 1 Y N N -47.831 -28.735 5.082  2.552  -0.353 -1.266 C22  WQO 16 
WQO C23  C17 C 0 1 Y N N -48.513 -28.807 6.283  3.844  -0.343 -1.703 C23  WQO 17 
WQO N01  N1  N 0 1 N N N -50.596 -29.031 7.522  6.194  -0.010 -1.285 N01  WQO 18 
WQO O05  O1  O 0 1 N N N -50.646 -28.953 2.750  3.025  0.585  2.245  O05  WQO 19 
WQO O08  O2  O 0 1 N N N -46.444 -28.642 2.671  -0.132 -0.363 -0.315 O08  WQO 20 
WQO O12  O3  O 0 1 N N N -43.376 -30.971 3.474  -3.298 -3.606 -0.352 O12  WQO 21 
WQO O13  O4  O 0 1 N N N -44.635 -31.564 1.803  -1.808 -2.874 1.106  O13  WQO 22 
WQO O21  O5  O 0 1 N N N -48.353 -28.831 1.516  0.613  0.219  1.695  O21  WQO 23 
WQO H181 H1  H 0 0 N N N -46.528 -25.089 -1.110 -1.951 4.381  0.155  H181 WQO 24 
WQO H171 H2  H 0 0 N N N -47.362 -26.922 0.308  -0.574 2.389  0.589  H171 WQO 25 
WQO H142 H3  H 0 0 N N N -43.005 -29.519 0.395  -4.343 -0.940 0.281  H142 WQO 26 
WQO H141 H4  H 0 0 N N N -42.353 -28.342 1.585  -4.273 -0.780 -1.500 H141 WQO 27 
WQO H101 H5  H 0 0 N N N -44.142 -28.608 3.048  -2.014 -1.448 -1.596 H101 WQO 28 
WQO H201 H6  H 0 0 N N N -42.517 -26.447 -0.613 -5.202 1.878  -1.003 H201 WQO 29 
WQO H191 H7  H 0 0 N N N -44.143 -24.866 -1.566 -4.268 4.125  -0.642 H191 WQO 30 
WQO H031 H8  H 0 0 N N N -51.681 -29.079 5.110  5.412  0.536  1.173  H031 WQO 31 
WQO H091 H9  H 0 0 N N N -45.991 -29.789 0.983  -1.474 -0.624 1.275  H091 WQO 32 
WQO H221 H10 H 0 0 N N N -46.755 -28.647 5.071  1.754  -0.602 -1.950 H221 WQO 33 
WQO H231 H11 H 0 0 N N N -47.973 -28.763 7.217  4.065  -0.581 -2.733 H231 WQO 34 
WQO H012 H12 H 0 0 N N N -49.947 -28.980 8.281  6.387  -0.224 -2.211 H012 WQO 35 
WQO H011 H13 H 0 0 N N N -51.250 -28.278 7.592  6.917  0.212  -0.677 H011 WQO 36 
WQO H051 H14 H 0 0 N N N -50.058 -28.923 2.005  2.865  1.525  2.403  H051 WQO 37 
WQO H1   H15 H 0 1 N N N -43.362 -31.915 3.580  -3.324 -4.445 0.128  H1   WQO 38 
# 
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 
WQO C19 C18  DOUB Y N 1  
WQO C19 C20  SING Y N 2  
WQO C18 C17  SING Y N 3  
WQO C20 C15  DOUB Y N 4  
WQO C17 C16  DOUB Y N 5  
WQO C15 C16  SING Y N 6  
WQO C15 C14  SING N N 7  
WQO C16 C09  SING N N 8  
WQO C14 C10  SING N N 9  
WQO O21 C07  DOUB N N 10 
WQO C09 C10  SING N N 11 
WQO C09 O08  SING N N 12 
WQO O13 C11  DOUB N N 13 
WQO C10 C11  SING N N 14 
WQO C11 O12  SING N N 15 
WQO C07 O08  SING N N 16 
WQO C07 C06  SING N N 17 
WQO O05 C04  SING N N 18 
WQO C06 C04  DOUB Y N 19 
WQO C06 C22  SING Y N 20 
WQO C04 C03  SING Y N 21 
WQO C22 C23  DOUB Y N 22 
WQO C03 C02  DOUB Y N 23 
WQO C02 C23  SING Y N 24 
WQO C02 N01  SING N N 25 
WQO C18 H181 SING N N 26 
WQO C17 H171 SING N N 27 
WQO C14 H142 SING N N 28 
WQO C14 H141 SING N N 29 
WQO C10 H101 SING N N 30 
WQO C20 H201 SING N N 31 
WQO C19 H191 SING N N 32 
WQO C03 H031 SING N N 33 
WQO C09 H091 SING N N 34 
WQO C22 H221 SING N N 35 
WQO C23 H231 SING N N 36 
WQO N01 H012 SING N N 37 
WQO N01 H011 SING N N 38 
WQO O05 H051 SING N N 39 
WQO O12 H1   SING N N 40 
# 
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 
WQO SMILES           ACDLabs              12.01 "Nc1ccc(c(O)c1)C(=O)OC1c2ccccc2CC1C(=O)O"                                                                                                   
WQO InChI            InChI                1.06  "InChI=1S/C17H15NO5/c18-10-5-6-12(14(19)8-10)17(22)23-15-11-4-2-1-3-9(11)7-13(15)16(20)21/h1-6,8,13,15,19H,7,18H2,(H,20,21)/t13-,15-/m0/s1" 
WQO InChIKey         InChI                1.06  DWGIEIVAFVJIQU-ZFWWWQNUSA-N                                                                                                                 
WQO SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(c(O)c1)C(=O)O[C@@H]2[C@H](Cc3ccccc23)C(O)=O"                                                                                        
WQO SMILES           CACTVS               3.385 "Nc1ccc(c(O)c1)C(=O)O[CH]2[CH](Cc3ccccc23)C(O)=O"                                                                                           
WQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C[C@@H]([C@H]2OC(=O)c3ccc(cc3O)N)C(=O)O"                                                                                        
WQO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC(C2OC(=O)c3ccc(cc3O)N)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 
WQO "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid"                  
WQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S})-1-(4-azanyl-2-oxidanyl-phenyl)carbonyloxy-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 
WQO "Create component" 2022-10-13 RCSB 
WQO "Initial release"  2022-11-09 RCSB 
# 
