data_RTU
# 
_chem_comp.id                                    RTU 
_chem_comp.name                                  "(1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-23 
_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                        336.341 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RTU 
_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        5SSP 
_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 
RTU C02  C1  C 0 1 N N N -43.825 -31.136 2.764  1.928  -2.399 0.093  C02  RTU 1  
RTU C03  C2  C 0 1 N N R -44.008 -30.187 1.565  2.388  -1.548 -1.063 C03  RTU 2  
RTU C04  C3  C 0 1 N N N -43.230 -28.923 1.735  3.814  -1.012 -0.817 C04  RTU 3  
RTU C05  C4  C 0 1 Y N N -44.018 -27.909 0.890  3.622  0.331  -0.145 C05  RTU 4  
RTU C06  C5  C 0 1 Y N N -43.663 -26.683 0.318  4.515  1.111  0.580  C06  RTU 5  
RTU C08  C6  C 0 1 Y N N -44.596 -25.970 -0.415 4.106  2.325  1.109  C08  RTU 6  
RTU C09  C7  C 0 1 Y N N -45.880 -26.470 -0.594 2.809  2.759  0.914  C09  RTU 7  
RTU C10  C8  C 0 1 Y N N -46.245 -27.684 -0.038 1.922  1.983  0.193  C10  RTU 8  
RTU C11  C9  C 0 1 Y N N -45.320 -28.406 0.704  2.326  0.769  -0.337 C11  RTU 9  
RTU C12  C10 C 0 1 N N R -45.465 -29.779 1.413  1.557  -0.250 -1.152 C12  RTU 10 
RTU C14  C11 C 0 1 N N N -47.593 -29.280 2.709  -0.806 0.316  -0.969 C14  RTU 11 
RTU C15  C12 C 0 1 Y N N -48.250 -29.249 4.088  -2.148 0.105  -0.391 C15  RTU 12 
RTU C16  C13 C 0 1 Y N N -49.624 -29.430 4.212  -3.213 0.905  -0.795 C16  RTU 13 
RTU C17  C14 C 0 1 Y N N -50.212 -29.412 5.491  -4.473 0.695  -0.242 C17  RTU 14 
RTU C18  C15 C 0 1 Y N N -49.438 -29.218 6.620  -4.662 -0.319 0.717  C18  RTU 15 
RTU C20  C16 C 0 1 Y N N -51.491 -29.450 7.335  -6.640 0.693  0.389  C20  RTU 16 
RTU C21  C17 C 0 1 Y N N -51.535 -29.561 5.952  -5.783 1.327  -0.425 C21  RTU 17 
RTU C22  C18 C 0 1 Y N N -48.051 -29.041 6.492  -3.582 -1.109 1.108  C22  RTU 18 
RTU C23  C19 C 0 1 Y N N -47.468 -29.062 5.231  -2.350 -0.905 0.561  C23  RTU 19 
RTU N13  N1  N 0 1 N N N -46.195 -29.676 2.648  0.226  -0.459 -0.578 N13  RTU 20 
RTU N19  N2  N 0 1 Y N N -50.235 -29.247 7.702  -5.988 -0.292 1.079  N19  RTU 21 
RTU O01  O1  O 0 1 N N N -43.308 -30.697 3.829  1.132  -3.457 -0.128 O01  RTU 22 
RTU O07  O2  O 0 1 N N N -42.384 -26.135 0.470  5.790  0.683  0.771  O07  RTU 23 
RTU O24  O3  O 0 1 N N N -48.202 -29.002 1.731  -0.631 1.188  -1.798 O24  RTU 24 
RTU O25  O4  O 0 1 N N N -44.196 -32.340 2.673  2.281  -2.133 1.217  O25  RTU 25 
RTU H031 H1  H 0 0 N N N -43.679 -30.701 0.650  2.339  -2.107 -1.997 H031 RTU 26 
RTU H042 H2  H 0 0 N N N -42.203 -29.038 1.357  4.364  -1.688 -0.161 H042 RTU 27 
RTU H041 H3  H 0 0 N N N -43.200 -28.617 2.791  4.341  -0.891 -1.763 H041 RTU 28 
RTU H081 H4  H 0 0 N N N -44.324 -25.020 -0.850 4.800  2.931  1.673  H081 RTU 29 
RTU H091 H5  H 0 0 N N N -46.599 -25.907 -1.171 2.488  3.704  1.326  H091 RTU 30 
RTU H101 H6  H 0 0 N N N -47.244 -28.068 -0.181 0.909  2.324  0.043  H101 RTU 31 
RTU H121 H7  H 0 0 N N N -45.967 -30.479 0.729  1.476  0.078  -2.188 H121 RTU 32 
RTU H161 H8  H 0 0 N N N -50.234 -29.583 3.334  -3.062 1.681  -1.530 H161 RTU 33 
RTU H201 H9  H 0 0 N N N -52.339 -29.518 8.000  -7.690 0.927  0.487  H201 RTU 34 
RTU H211 H10 H 0 0 N N N -52.413 -29.729 5.347  -6.014 2.148  -1.089 H211 RTU 35 
RTU H221 H11 H 0 0 N N N -47.440 -28.889 7.370  -3.722 -1.887 1.843  H221 RTU 36 
RTU H231 H12 H 0 0 N N N -46.400 -28.933 5.133  -1.520 -1.525 0.867  H231 RTU 37 
RTU H131 H13 H 0 0 N N N -45.720 -29.886 3.503  0.086  -1.155 0.083  H131 RTU 38 
RTU H191 H14 H 0 0 N N N -49.925 -29.132 8.646  -6.400 -0.885 1.726  H191 RTU 39 
RTU H1   H15 H 0 1 N N N -43.266 -31.395 4.472  0.863  -3.973 0.644  H1   RTU 40 
RTU H071 H16 H 0 0 N N N -41.847 -26.722 0.990  6.407  0.966  0.082  H071 RTU 41 
# 
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 
RTU C09 C08  DOUB Y N 1  
RTU C09 C10  SING Y N 2  
RTU C08 C06  SING Y N 3  
RTU C10 C11  DOUB Y N 4  
RTU C06 O07  SING N N 5  
RTU C06 C05  DOUB Y N 6  
RTU C11 C05  SING Y N 7  
RTU C11 C12  SING N N 8  
RTU C05 C04  SING N N 9  
RTU C12 C03  SING N N 10 
RTU C12 N13  SING N N 11 
RTU C03 C04  SING N N 12 
RTU C03 C02  SING N N 13 
RTU O24 C14  DOUB N N 14 
RTU N13 C14  SING N N 15 
RTU O25 C02  DOUB N N 16 
RTU C14 C15  SING N N 17 
RTU C02 O01  SING N N 18 
RTU C15 C16  DOUB Y N 19 
RTU C15 C23  SING Y N 20 
RTU C16 C17  SING Y N 21 
RTU C23 C22  DOUB Y N 22 
RTU C17 C21  SING Y N 23 
RTU C17 C18  DOUB Y N 24 
RTU C21 C20  DOUB Y N 25 
RTU C22 C18  SING Y N 26 
RTU C18 N19  SING Y N 27 
RTU C20 N19  SING Y N 28 
RTU C03 H031 SING N N 29 
RTU C04 H042 SING N N 30 
RTU C04 H041 SING N N 31 
RTU C08 H081 SING N N 32 
RTU C09 H091 SING N N 33 
RTU C10 H101 SING N N 34 
RTU C12 H121 SING N N 35 
RTU C16 H161 SING N N 36 
RTU C20 H201 SING N N 37 
RTU C21 H211 SING N N 38 
RTU C22 H221 SING N N 39 
RTU C23 H231 SING N N 40 
RTU N13 H131 SING N N 41 
RTU N19 H191 SING N N 42 
RTU O01 H1   SING N N 43 
RTU O07 H071 SING N N 44 
# 
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 
RTU SMILES           ACDLabs              12.01 "O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cc2cc[NH]c2cc1"                                                                                                               
RTU InChI            InChI                1.06  "InChI=1S/C19H16N2O4/c22-16-3-1-2-12-13(16)9-14(19(24)25)17(12)21-18(23)11-4-5-15-10(8-11)6-7-20-15/h1-8,14,17,20,22H,9H2,(H,21,23)(H,24,25)/t14-,17+/m1/s1" 
RTU InChIKey         InChI                1.06  DEQJMLORKTWBPR-PBHICJAKSA-N                                                                                                                                  
RTU SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc4[nH]ccc4c3"                                                                                                     
RTU SMILES           CACTVS               3.385 "OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc4[nH]ccc4c3"                                                                                                         
RTU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc4c(c3)cc[nH]4)C(=O)O"                                                                                                 
RTU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)cc[nH]4)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 
RTU "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid"             
RTU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{R})-1-(1~{H}-indol-5-ylcarbonylamino)-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 
RTU "Create component" 2022-06-23 RCSB 
RTU "Initial release"  2022-07-06 RCSB 
# 
