data_S1F
# 
_chem_comp.id                                    S1F 
_chem_comp.name                                  "(1S,2S)-1-{4-[(methoxycarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-23 
_chem_comp.pdbx_modified_date                    2022-07-08 
_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                        354.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S1F 
_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        5SPE 
_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 
S1F C18  C1  C 0 1 Y N N -45.031 -30.576 1.244  3.438  1.065  0.234  C18  S1F 1  
S1F C16  C2  C 0 1 N N N -42.819 -29.676 1.394  4.330  -0.727 -1.035 C16  S1F 2  
S1F C17  C3  C 0 1 Y N N -43.720 -30.810 0.840  4.254  0.772  -0.843 C17  S1F 3  
S1F C13  C4  C 0 1 N N N -43.372 -29.922 3.803  3.056  -2.598 0.053  C13  S1F 4  
S1F C12  C5  C 0 1 N N S -43.639 -29.109 2.537  3.833  -1.330 0.296  C12  S1F 5  
S1F C11  C6  C 0 1 N N S -45.052 -29.270 2.056  2.911  -0.218 0.840  C11  S1F 6  
S1F C20  C7  C 0 1 Y N N -45.723 -32.581 0.104  3.821  3.407  -0.112 C20  S1F 7  
S1F C19  C8  C 0 1 Y N N -46.036 -31.463 0.868  3.226  2.384  0.600  C19  S1F 8  
S1F C01  C9  C 0 1 N N N -53.650 -29.756 9.446  -7.926 1.076  -0.682 C01  S1F 9  
S1F C03  C10 C 0 1 N N N -51.805 -29.114 8.141  -5.737 0.170  -0.393 C03  S1F 10 
S1F C05  C11 C 0 1 Y N N -49.706 -29.042 6.664  -3.498 -0.576 -0.127 C05  S1F 11 
S1F C06  C12 C 0 1 Y N N -50.378 -28.998 5.447  -3.239 0.212  0.989  C06  S1F 12 
S1F C07  C13 C 0 1 Y N N -49.669 -28.990 4.249  -1.941 0.433  1.392  C07  S1F 13 
S1F C08  C14 C 0 1 Y N N -48.281 -29.034 4.271  -0.883 -0.136 0.677  C08  S1F 14 
S1F C09  C15 C 0 1 N N N -47.418 -29.019 3.002  0.510  0.098  1.105  C09  S1F 15 
S1F C21  C16 C 0 1 Y N N -44.409 -32.818 -0.291 4.633  3.114  -1.192 C21  S1F 16 
S1F C22  C17 C 0 1 Y N N -43.406 -31.934 0.076  4.850  1.800  -1.555 C22  S1F 17 
S1F C24  C18 C 0 1 Y N N -47.627 -29.071 5.490  -1.147 -0.927 -0.445 C24  S1F 18 
S1F C25  C19 C 0 1 Y N N -48.327 -29.076 6.676  -2.447 -1.144 -0.841 C25  S1F 19 
S1F N04  N1  N 0 1 N N N -50.364 -29.045 7.961  -4.814 -0.803 -0.529 N04  S1F 20 
S1F N10  N2  N 0 1 N N N -45.995 -29.280 3.157  1.529  -0.451 0.414  N10  S1F 21 
S1F O02  O1  O 0 1 N N N -52.303 -29.390 9.414  -6.985 -0.015 -0.864 O02  S1F 22 
S1F O14  O2  O 0 1 N N N -43.699 -29.461 4.928  3.655  -3.651 -0.526 O14  S1F 23 
S1F O15  O3  O 0 1 N N N -42.834 -31.059 3.725  1.895  -2.668 0.379  O15  S1F 24 
S1F O23  O4  O 0 1 N N N -47.889 -28.791 1.939  0.738  0.787  2.081  O23  S1F 25 
S1F O26  O5  O 0 1 N N N -52.556 -28.926 7.246  -5.443 1.214  0.156  O26  S1F 26 
S1F H162 H1  H 0 0 N N N -41.860 -30.075 1.756  3.683  -1.037 -1.855 H162 S1F 27 
S1F H161 H2  H 0 0 N N N -42.631 -28.911 0.626  5.358  -1.033 -1.228 H161 S1F 28 
S1F H121 H3  H 0 0 N N N -43.398 -28.048 2.701  4.667  -1.513 0.974  H121 S1F 29 
S1F H111 H4  H 0 0 N N N -45.292 -28.441 1.374  2.971  -0.175 1.927  H111 S1F 30 
S1F H201 H5  H 0 0 N N N -46.503 -33.270 -0.185 3.653  4.434  0.175  H201 S1F 31 
S1F H191 H6  H 0 0 N N N -47.057 -31.283 1.170  2.593  2.613  1.444  H191 S1F 32 
S1F H013 H7  H 0 0 N N N -53.952 -29.953 10.485 -8.042 1.282  0.382  H013 S1F 33 
S1F H011 H8  H 0 0 N N N -54.262 -28.939 9.035  -7.552 1.967  -1.186 H011 S1F 34 
S1F H012 H9  H 0 0 N N N -53.798 -30.664 8.843  -8.891 0.797  -1.106 H012 S1F 35 
S1F H061 H10 H 0 0 N N N -51.458 -28.970 5.431  -4.056 0.651  1.541  H061 S1F 36 
S1F H071 H11 H 0 0 N N N -50.196 -28.950 3.307  -1.740 1.045  2.258  H071 S1F 37 
S1F H211 H12 H 0 0 N N N -44.171 -33.690 -0.883 5.100  3.913  -1.750 H211 S1F 38 
S1F H221 H13 H 0 0 N N N -42.386 -32.115 -0.228 5.485  1.572  -2.399 H221 S1F 39 
S1F H241 H14 H 0 0 N N N -46.548 -29.096 5.512  -0.332 -1.367 -1.000 H241 S1F 40 
S1F H251 H15 H 0 0 N N N -47.796 -29.107 7.616  -2.652 -1.759 -1.705 H251 S1F 41 
S1F H041 H16 H 0 0 N N N -49.790 -28.997 8.779  -5.066 -1.660 -0.906 H041 S1F 42 
S1F H101 H17 H 0 0 N N N -45.648 -29.477 4.074  1.347  -1.000 -0.364 H101 S1F 43 
S1F H1   H18 H 0 1 N N N -43.474 -30.088 5.605  3.116  -4.443 -0.662 H1   S1F 44 
# 
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 
S1F C21 C22  DOUB Y N 1  
S1F C21 C20  SING Y N 2  
S1F C22 C17  SING Y N 3  
S1F C20 C19  DOUB Y N 4  
S1F C17 C18  DOUB Y N 5  
S1F C17 C16  SING N N 6  
S1F C19 C18  SING Y N 7  
S1F C18 C11  SING N N 8  
S1F C16 C12  SING N N 9  
S1F O23 C09  DOUB N N 10 
S1F C11 C12  SING N N 11 
S1F C11 N10  SING N N 12 
S1F C12 C13  SING N N 13 
S1F C09 N10  SING N N 14 
S1F C09 C08  SING N N 15 
S1F O15 C13  DOUB N N 16 
S1F C13 O14  SING N N 17 
S1F C07 C08  DOUB Y N 18 
S1F C07 C06  SING Y N 19 
S1F C08 C24  SING Y N 20 
S1F C06 C05  DOUB Y N 21 
S1F C24 C25  DOUB Y N 22 
S1F C05 C25  SING Y N 23 
S1F C05 N04  SING N N 24 
S1F O26 C03  DOUB N N 25 
S1F N04 C03  SING N N 26 
S1F C03 O02  SING N N 27 
S1F O02 C01  SING N N 28 
S1F C16 H162 SING N N 29 
S1F C16 H161 SING N N 30 
S1F C12 H121 SING N N 31 
S1F C11 H111 SING N N 32 
S1F C20 H201 SING N N 33 
S1F C19 H191 SING N N 34 
S1F C01 H013 SING N N 35 
S1F C01 H011 SING N N 36 
S1F C01 H012 SING N N 37 
S1F C06 H061 SING N N 38 
S1F C07 H071 SING N N 39 
S1F C21 H211 SING N N 40 
S1F C22 H221 SING N N 41 
S1F C24 H241 SING N N 42 
S1F C25 H251 SING N N 43 
S1F N04 H041 SING N N 44 
S1F N10 H101 SING N N 45 
S1F O14 H1   SING N N 46 
# 
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 
S1F SMILES           ACDLabs              12.01 "O=C(OC)Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O"                                                                                                                        
S1F InChI            InChI                1.06  "InChI=1S/C19H18N2O5/c1-26-19(25)20-13-8-6-11(7-9-13)17(22)21-16-14-5-3-2-4-12(14)10-15(16)18(23)24/h2-9,15-16H,10H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t15-,16+/m0/s1" 
S1F InChIKey         InChI                1.06  QZUXMBWCGJKNAA-JKSUJKDBSA-N                                                                                                                                          
S1F SMILES_CANONICAL CACTVS               3.385 "COC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3ccccc23)C(O)=O"                                                                                                              
S1F SMILES           CACTVS               3.385 "COC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3ccccc23)C(O)=O"                                                                                                                
S1F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2c3ccccc3C[C@@H]2C(=O)O"                                                                                                              
S1F SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)Nc1ccc(cc1)C(=O)NC2c3ccccc3CC2C(=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 
S1F "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S)-1-{4-[(methoxycarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid"                    
S1F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{S})-1-[[4-(methoxycarbonylamino)phenyl]carbonylamino]-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 
S1F "Create component" 2022-06-23 RCSB 
S1F "Initial release"  2022-07-13 RCSB 
# 
