data_Y1O
# 
_chem_comp.id                                    Y1O 
_chem_comp.name                                  "methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 Cl F N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-27 
_chem_comp.pdbx_modified_date                    2023-03-31 
_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                        505.930 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y1O 
_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        8FM0 
_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 
Y1O C15  C1  C  0 1 N N N -34.774 -6.152  -16.575 -2.190 -0.047 0.132  C15  Y1O 1  
Y1O C17  C2  C  0 1 Y N N -32.963 -7.748  -15.834 -4.522 -0.444 0.365  C17  Y1O 2  
Y1O C21  C3  C  0 1 Y N N -32.071 -10.233 -15.088 -7.036 -0.787 -0.744 C21  Y1O 3  
Y1O C24  C4  C  0 1 Y N N -32.019 -7.879  -14.820 -4.662 -1.085 -0.859 C24  Y1O 4  
Y1O C28  C5  C  0 1 Y N N -37.986 -3.042  -18.523 2.254  -0.550 0.821  C28  Y1O 5  
Y1O C02  C6  C  0 1 N N N -40.153 -2.971  -15.581 4.605  0.858  -1.505 C02  Y1O 6  
Y1O C04  C7  C  0 1 N N N -41.016 -3.359  -13.476 6.647  0.281  -2.598 C04  Y1O 7  
Y1O C06  C8  C  0 1 N N R -37.701 -2.752  -16.116 2.420  1.480  -0.472 C06  Y1O 8  
Y1O C07  C9  C  0 1 N N N -37.416 -1.321  -15.571 2.884  2.816  0.111  C07  Y1O 9  
Y1O C09  C10 C  0 1 N N N -35.049 -0.499  -15.409 1.912  4.997  0.706  C09  Y1O 10 
Y1O C12  C11 C  0 1 N N S -36.914 -3.109  -17.354 1.522  0.742  0.533  C12  Y1O 11 
Y1O C14  C12 C  0 1 N N N -35.192 -4.707  -16.767 -0.853 0.235  0.736  C14  Y1O 12 
Y1O C18  C13 C  0 1 Y N N -33.509 -8.863  -16.427 -5.646 0.025  1.033  C18  Y1O 13 
Y1O C19  C14 C  0 1 Y N N -33.029 -10.094 -16.044 -6.901 -0.147 0.478  C19  Y1O 14 
Y1O C23  C15 C  0 1 Y N N -31.546 -9.128  -14.443 -5.917 -1.255 -1.410 C23  Y1O 15 
Y1O C27  C16 C  0 1 Y N N -39.245 -2.871  -17.932 3.426  -0.566 0.081  C27  Y1O 16 
Y1O C29  C17 C  0 1 Y N N -37.844 -3.125  -19.901 1.934  -1.607 1.650  C29  Y1O 17 
Y1O C30  C18 C  0 1 Y N N -38.985 -3.019  -20.703 2.783  -2.693 1.750  C30  Y1O 18 
Y1O C31  C19 C  0 1 Y N N -40.255 -2.839  -20.117 3.955  -2.719 1.016  C31  Y1O 19 
Y1O C32  C20 C  0 1 N N N -41.490 -2.716  -21.009 4.882  -3.903 1.123  C32  Y1O 20 
Y1O C34  C21 C  0 1 N N N -42.282 -4.925  -20.805 5.399  -6.076 0.189  C34  Y1O 21 
Y1O C35  C22 C  0 1 Y N N -40.390 -2.766  -18.730 4.275  -1.669 0.183  C35  Y1O 22 
Y1O F20  F1  F  0 1 N N N -33.517 -11.207 -16.634 -7.995 0.309  1.126  F20  Y1O 23 
Y1O N05  N1  N  0 1 N N N -39.056 -2.837  -16.519 3.566  0.594  -0.687 N05  Y1O 24 
Y1O N08  N2  N  0 1 N N N -36.126 -1.329  -14.907 1.728  3.700  0.289  N08  Y1O 25 
Y1O N10  N3  N  0 1 N N N -33.775 -0.553  -14.739 0.828  5.825  0.873  N10  Y1O 26 
Y1O N11  N4  N  0 1 N N N -35.206 0.254   -16.407 3.114  5.440  0.944  N11  Y1O 27 
Y1O N13  N5  N  0 1 N N N -36.529 -4.429  -17.211 0.211  0.465  -0.059 N13  Y1O 28 
Y1O N16  N6  N  0 1 N N N -33.430 -6.416  -16.113 -3.253 -0.277 0.927  N16  Y1O 29 
Y1O N33  N7  N  0 1 N N N -41.646 -3.971  -21.707 4.515  -4.905 0.114  N33  Y1O 30 
Y1O O01  O1  O  0 1 N N N -41.286 -3.089  -15.923 4.680  1.934  -2.063 O01  Y1O 31 
Y1O O03  O2  O  0 1 N N N -39.886 -2.974  -14.222 5.558  -0.072 -1.704 O03  Y1O 32 
Y1O O25  O3  O  0 1 N N N -35.551 -7.008  -16.835 -2.319 -0.064 -1.075 O25  Y1O 33 
Y1O O26  O4  O  0 1 N N N -34.438 -3.826  -16.548 -0.725 0.257  1.942  O26  Y1O 34 
Y1O CL22 CL1 CL 0 0 N N N -31.559 -11.887 -14.702 -8.612 -1.003 -1.440 CL22 Y1O 35 
Y1O H1   H1  H  0 1 N N N -31.649 -6.996  -14.319 -3.789 -1.450 -1.380 H1   Y1O 36 
Y1O H2   H2  H  0 1 N N N -40.769 -3.350  -12.404 7.167  1.156  -2.208 H2   Y1O 37 
Y1O H3   H3  H  0 1 N N N -41.839 -2.655  -13.668 7.343  -0.554 -2.670 H3   Y1O 38 
Y1O H4   H4  H  0 1 N N N -41.323 -4.373  -13.773 6.247  0.507  -3.586 H4   Y1O 39 
Y1O H5   H5  H  0 1 N N N -37.484 -3.482  -15.323 1.885  1.643  -1.408 H5   Y1O 40 
Y1O H6   H6  H  0 1 N N N -37.400 -0.603  -16.404 3.361  2.645  1.076  H6   Y1O 41 
Y1O H7   H7  H  0 1 N N N -38.200 -1.034  -14.855 3.596  3.283  -0.569 H7   Y1O 42 
Y1O H8   H8  H  0 1 N N N -36.084 -2.410  -17.536 1.410  1.327  1.446  H8   Y1O 43 
Y1O H9   H9  H  0 1 N N N -34.289 -8.775  -17.169 -5.540 0.524  1.986  H9   Y1O 44 
Y1O H10  H10 H  0 1 N N N -30.795 -9.233  -13.674 -6.025 -1.753 -2.362 H10  Y1O 45 
Y1O H11  H11 H  0 1 N N N -36.870 -3.269  -20.346 1.018  -1.585 2.223  H11  Y1O 46 
Y1O H12  H12 H  0 1 N N N -38.893 -3.075  -21.778 2.534  -3.517 2.402  H12  Y1O 47 
Y1O H13  H13 H  0 1 N N N -41.352 -1.898  -21.732 5.908  -3.577 0.956  H13  Y1O 48 
Y1O H14  H14 H  0 1 N N N -42.379 -2.515  -20.394 4.798  -4.341 2.118  H14  Y1O 49 
Y1O H15  H15 H  0 1 N N N -42.409 -5.889  -21.320 6.429  -5.765 0.014  H15  Y1O 50 
Y1O H16  H16 H  0 1 N N N -41.650 -5.066  -19.915 5.319  -6.529 1.176  H16  Y1O 51 
Y1O H17  H17 H  0 1 N N N -43.266 -4.540  -20.499 5.106  -6.802 -0.570 H17  Y1O 52 
Y1O H18  H18 H  0 1 N N N -41.362 -2.631  -18.280 5.192  -1.696 -0.388 H18  Y1O 53 
Y1O H19  H19 H  0 1 N N N -35.980 -1.907  -14.104 0.834  3.369  0.112  H19  Y1O 54 
Y1O H20  H20 H  0 1 N N N -33.651 -1.153  -13.948 -0.067 5.495  0.696  H20  Y1O 55 
Y1O H21  H21 H  0 1 N N N -33.015 0.009   -15.064 0.957  6.740  1.167  H21  Y1O 56 
Y1O H22  H22 H  0 1 N N N -34.372 0.758   -16.631 3.244  6.356  1.238  H22  Y1O 57 
Y1O H23  H23 H  0 1 N N N -37.167 -5.173  -17.412 0.108  0.448  -1.023 H23  Y1O 58 
Y1O H24  H24 H  0 1 N N N -32.804 -5.647  -15.983 -3.138 -0.326 1.889  H24  Y1O 59 
Y1O H25  H25 H  0 1 N N N -42.218 -3.838  -22.516 3.547  -5.176 0.208  H25  Y1O 60 
# 
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 
Y1O N33 C32  SING N N 1  
Y1O N33 C34  SING N N 2  
Y1O C32 C31  SING N N 3  
Y1O C30 C31  DOUB Y N 4  
Y1O C30 C29  SING Y N 5  
Y1O C31 C35  SING Y N 6  
Y1O C29 C28  DOUB Y N 7  
Y1O C35 C27  DOUB Y N 8  
Y1O C28 C27  SING Y N 9  
Y1O C28 C12  SING N N 10 
Y1O C27 N05  SING N N 11 
Y1O C12 N13  SING N N 12 
Y1O C12 C06  SING N N 13 
Y1O N13 C14  SING N N 14 
Y1O O25 C15  DOUB N N 15 
Y1O C14 C15  SING N N 16 
Y1O C14 O26  DOUB N N 17 
Y1O F20 C19  SING N N 18 
Y1O C15 N16  SING N N 19 
Y1O N05 C06  SING N N 20 
Y1O N05 C02  SING N N 21 
Y1O C18 C19  DOUB Y N 22 
Y1O C18 C17  SING Y N 23 
Y1O N11 C09  DOUB N N 24 
Y1O C06 C07  SING N N 25 
Y1O N16 C17  SING N N 26 
Y1O C19 C21  SING Y N 27 
Y1O O01 C02  DOUB N N 28 
Y1O C17 C24  DOUB Y N 29 
Y1O C02 O03  SING N N 30 
Y1O C07 N08  SING N N 31 
Y1O C09 N08  SING N N 32 
Y1O C09 N10  SING N N 33 
Y1O C21 CL22 SING N N 34 
Y1O C21 C23  DOUB Y N 35 
Y1O C24 C23  SING Y N 36 
Y1O O03 C04  SING N N 37 
Y1O C24 H1   SING N N 38 
Y1O C04 H2   SING N N 39 
Y1O C04 H3   SING N N 40 
Y1O C04 H4   SING N N 41 
Y1O C06 H5   SING N N 42 
Y1O C07 H6   SING N N 43 
Y1O C07 H7   SING N N 44 
Y1O C12 H8   SING N N 45 
Y1O C18 H9   SING N N 46 
Y1O C23 H10  SING N N 47 
Y1O C29 H11  SING N N 48 
Y1O C30 H12  SING N N 49 
Y1O C32 H13  SING N N 50 
Y1O C32 H14  SING N N 51 
Y1O C34 H15  SING N N 52 
Y1O C34 H16  SING N N 53 
Y1O C34 H17  SING N N 54 
Y1O C35 H18  SING N N 55 
Y1O N08 H19  SING N N 56 
Y1O N10 H20  SING N N 57 
Y1O N10 H21  SING N N 58 
Y1O N11 H22  SING N N 59 
Y1O N13 H23  SING N N 60 
Y1O N16 H24  SING N N 61 
Y1O N33 H25  SING N N 62 
# 
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 
Y1O SMILES           ACDLabs              12.01 "Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OC)CNC"                                                                                                                                                
Y1O InChI            InChI                1.06  "InChI=1S/C22H25ClFN7O4/c1-27-9-11-3-5-13-16(7-11)31(22(34)35-2)17(10-28-21(25)26)18(13)30-20(33)19(32)29-12-4-6-14(23)15(24)8-12/h3-8,17-18,27H,9-10H2,1-2H3,(H,29,32)(H,30,33)(H4,25,26,28)/t17-,18+/m1/s1" 
Y1O InChIKey         InChI                1.06  GJINLWLYLIYGLC-MSOLQXFVSA-N                                                                                                                                                                                   
Y1O SMILES_CANONICAL CACTVS               3.385 "CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OC)c2c1"                                                                                                                                   
Y1O SMILES           CACTVS               3.385 "CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)N(C(=O)OC)c2c1"                                                                                                                                      
Y1O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OC)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl"                                                                                                                               
Y1O SMILES           "OpenEye OEToolkits" 2.0.7 "CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OC"                                                                                                                                            
# 
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 
Y1O "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate"                                
Y1O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl (2~{R},3~{S})-2-(carbamimidamidomethyl)-3-[[2-[(4-chloranyl-3-fluoranyl-phenyl)amino]-2-oxidanylidene-ethanoyl]amino]-6-(methylaminomethyl)-2,3-dihydroindole-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y1O "Create component" 2022-12-27 RCSB 
Y1O "Initial release"  2023-04-05 RCSB 
# 
