data_Y1X
# 
_chem_comp.id                                    Y1X 
_chem_comp.name                                  "ethyl (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                               "C23 H27 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                        519.956 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y1X 
_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        8FM2 
_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 
Y1X C13  C1  C  0 1 N N R -27.661 -1.557 -76.380 -2.255 -1.509 -0.358 C13  Y1X 1  
Y1X C17  C2  C  0 1 N N N -25.142 2.105  -75.559 2.425  -0.205 0.154  C17  Y1X 2  
Y1X C20  C3  C  0 1 Y N N -23.063 4.642  -77.275 4.790  1.099  -0.754 C20  Y1X 3  
Y1X C21  C4  C  0 1 Y N N -22.813 5.996  -77.350 6.002  1.438  -1.324 C21  Y1X 4  
Y1X C22  C5  C  0 1 Y N N -23.285 6.797  -76.337 7.179  0.926  -0.805 C22  Y1X 5  
Y1X C24  C6  C  0 1 Y N N -23.985 6.229  -75.315 7.145  0.074  0.287  C24  Y1X 6  
Y1X C26  C7  C  0 1 Y N N -24.246 4.881  -75.217 5.933  -0.267 0.861  C26  Y1X 7  
Y1X C02  C8  C  0 1 N N N -30.102 -1.746 -76.296 -4.446 -0.797 -1.318 C02  Y1X 8  
Y1X C04  C9  C  0 1 Y N N -28.633 -2.154 -74.252 -3.182 0.554  0.268  C04  Y1X 9  
Y1X C05  C10 C  0 1 Y N N -27.254 -1.987 -74.023 -1.993 0.485  0.975  C05  Y1X 10 
Y1X C06  C11 C  0 1 Y N N -26.679 -2.241 -72.792 -1.616 1.515  1.815  C06  Y1X 11 
Y1X C07  C12 C  0 1 Y N N -27.489 -2.706 -71.757 -2.426 2.626  1.957  C07  Y1X 12 
Y1X C08  C13 C  0 1 Y N N -28.871 -2.909 -71.949 -3.615 2.705  1.255  C08  Y1X 13 
Y1X C09  C14 C  0 1 N N N -29.630 -3.436 -70.738 -4.499 3.916  1.408  C09  Y1X 14 
Y1X C11  C15 C  0 1 N N N -31.983 -2.831 -70.521 -4.968 6.122  0.527  C11  Y1X 15 
Y1X C12  C16 C  0 1 Y N N -29.458 -2.625 -73.210 -3.995 1.680  0.416  C12  Y1X 16 
Y1X C14  C17 C  0 1 N N S -26.594 -1.426 -75.336 -1.309 -0.822 0.640  C14  Y1X 17 
Y1X C16  C18 C  0 1 N N N -25.353 0.612  -75.743 1.096  -0.460 0.787  C16  Y1X 18 
Y1X C19  C19 C  0 1 Y N N -23.738 4.083  -76.196 4.752  0.245  0.341  C19  Y1X 19 
Y1X C29  C20 C  0 1 N N N -27.317 -2.704 -77.353 -2.745 -2.844 0.209  C29  Y1X 20 
Y1X C31  C21 C  0 1 N N N -25.081 -2.847 -78.542 -1.853 -5.097 0.632  C31  Y1X 21 
Y1X C35  C22 C  0 1 N N N -31.249 -1.005 -78.174 -6.497 -0.133 -2.342 C35  Y1X 22 
Y1X C36  C23 C  0 1 N N N -31.523 -1.789 -79.463 -7.439 1.071  -2.392 C36  Y1X 23 
Y1X F25  F1  F  0 1 N N N -24.443 7.054  -74.351 8.295  -0.424 0.791  F25  Y1X 24 
Y1X N03  N1  N  0 1 N N N -28.826 -1.788 -75.626 -3.379 -0.584 -0.522 N03  Y1X 25 
Y1X N10  N2  N  0 1 N N N -31.005 -3.775 -71.075 -4.125 4.925  0.407  N10  Y1X 26 
Y1X N15  N3  N  0 1 N N N -26.465 -0.048 -75.126 -0.006 -0.572 0.019  N15  Y1X 27 
Y1X N18  N4  N  0 1 N N N -23.994 2.666  -76.227 3.527  -0.093 0.922  N18  Y1X 28 
Y1X N30  N5  N  0 1 N N N -26.373 -2.207 -78.340 -1.631 -3.794 0.251  N30  Y1X 29 
Y1X N32  N6  N  0 1 N N N -24.726 -4.018 -77.755 -0.808 -5.989 0.672  N32  Y1X 30 
Y1X N33  N7  N  0 1 N N N -24.253 -2.396 -79.382 -3.055 -5.486 0.954  N33  Y1X 31 
Y1X O01  O1  O  0 1 N N N -31.135 -1.837 -75.716 -4.570 -1.858 -1.896 O01  Y1X 32 
Y1X O27  O2  O  0 1 N N N -25.888 2.746  -74.883 2.512  -0.098 -1.052 O27  Y1X 33 
Y1X O28  O3  O  0 1 N N N -24.614 -0.025 -76.397 1.009  -0.567 1.993  O28  Y1X 34 
Y1X O34  O4  O  0 1 N N N -30.080 -1.591 -77.671 -5.375 0.166  -1.471 O34  Y1X 35 
Y1X CL23 CL1 CL 0 0 N N N -23.051 8.556  -76.306 8.700  1.353  -1.524 CL23 Y1X 36 
Y1X H1   H1  H  0 1 N N N -27.740 -0.618 -76.947 -1.751 -1.665 -1.311 H1   Y1X 37 
Y1X H2   H2  H  0 1 N N N -22.726 3.999  -78.075 3.873  1.503  -1.157 H2   Y1X 38 
Y1X H3   H3  H  0 1 N N N -22.263 6.415  -78.180 6.031  2.102  -2.175 H3   Y1X 39 
Y1X H4   H4  H  0 1 N N N -24.827 4.475  -74.402 5.906  -0.932 1.712  H4   Y1X 40 
Y1X H5   H5  H  0 1 N N N -25.622 -2.082 -72.635 -0.687 1.452  2.362  H5   Y1X 41 
Y1X H6   H6  H  0 1 N N N -27.051 -2.914 -70.792 -2.131 3.431  2.614  H6   Y1X 42 
Y1X H7   H7  H  0 1 N N N -29.122 -4.336 -70.362 -5.540 3.627  1.262  H7   Y1X 43 
Y1X H8   H8  H  0 1 N N N -29.634 -2.663 -69.955 -4.374 4.333  2.408  H8   Y1X 44 
Y1X H9   H9  H  0 1 N N N -32.998 -3.142 -70.810 -4.846 6.554  1.520  H9   Y1X 45 
Y1X H10  H10 H  0 1 N N N -31.902 -2.820 -69.424 -4.670 6.852  -0.226 H10  Y1X 46 
Y1X H11  H11 H  0 1 N N N -31.782 -1.823 -70.913 -6.012 5.849  0.375  H11  Y1X 47 
Y1X H12  H12 H  0 1 N N N -30.517 -2.767 -73.368 -4.924 1.747  -0.130 H12  Y1X 48 
Y1X H13  H13 H  0 1 N N N -25.662 -1.951 -75.593 -1.192 -1.432 1.535  H13  Y1X 49 
Y1X H14  H14 H  0 1 N N N -28.232 -3.050 -77.856 -3.131 -2.691 1.216  H14  Y1X 50 
Y1X H15  H15 H  0 1 N N N -26.866 -3.539 -76.797 -3.536 -3.240 -0.428 H15  Y1X 51 
Y1X H16  H16 H  0 1 N N N -31.091 0.062  -78.390 -7.034 -1.000 -1.958 H16  Y1X 52 
Y1X H17  H17 H  0 1 N N N -32.081 -1.116 -77.463 -6.130 -0.349 -3.346 H17  Y1X 53 
Y1X H18  H18 H  0 1 N N N -32.434 -1.401 -79.942 -8.282 0.846  -3.046 H18  Y1X 54 
Y1X H19  H19 H  0 1 N N N -30.671 -1.675 -80.149 -7.806 1.286  -1.388 H19  Y1X 55 
Y1X H20  H20 H  0 1 N N N -31.660 -2.854 -79.222 -6.902 1.937  -2.776 H20  Y1X 56 
Y1X H21  H21 H  0 1 N N N -31.097 -3.780 -72.071 -3.147 5.162  0.480  H21  Y1X 57 
Y1X H23  H23 H  0 1 N N N -27.123 0.456  -74.567 0.064  -0.486 -0.945 H23  Y1X 58 
Y1X H24  H24 H  0 1 N N N -23.366 2.063  -76.719 3.469  -0.248 1.878  H24  Y1X 59 
Y1X H25  H25 H  0 1 N N N -26.616 -1.409 -78.892 -0.737 -3.505 0.011  H25  Y1X 60 
Y1X H26  H26 H  0 1 N N N -25.368 -4.380 -77.079 0.086  -5.700 0.432  H26  Y1X 61 
Y1X H27  H27 H  0 1 N N N -23.840 -4.461 -77.890 -0.965 -6.908 0.940  H27  Y1X 62 
Y1X H28  H28 H  0 1 N N N -23.409 -2.932 -79.401 -3.212 -6.405 1.222  H28  Y1X 63 
# 
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 
Y1X C36 C35  SING N N 1  
Y1X N33 C31  DOUB N N 2  
Y1X C31 N30  SING N N 3  
Y1X C31 N32  SING N N 4  
Y1X N30 C29  SING N N 5  
Y1X C35 O34  SING N N 6  
Y1X O34 C02  SING N N 7  
Y1X C29 C13  SING N N 8  
Y1X C21 C20  DOUB Y N 9  
Y1X C21 C22  SING Y N 10 
Y1X C20 C19  SING Y N 11 
Y1X O28 C16  DOUB N N 12 
Y1X C13 N03  SING N N 13 
Y1X C13 C14  SING N N 14 
Y1X C22 CL23 SING N N 15 
Y1X C22 C24  DOUB Y N 16 
Y1X C02 O01  DOUB N N 17 
Y1X C02 N03  SING N N 18 
Y1X N18 C19  SING N N 19 
Y1X N18 C17  SING N N 20 
Y1X C19 C26  DOUB Y N 21 
Y1X C16 C17  SING N N 22 
Y1X C16 N15  SING N N 23 
Y1X N03 C04  SING N N 24 
Y1X C17 O27  DOUB N N 25 
Y1X C14 N15  SING N N 26 
Y1X C14 C05  SING N N 27 
Y1X C24 C26  SING Y N 28 
Y1X C24 F25  SING N N 29 
Y1X C04 C05  DOUB Y N 30 
Y1X C04 C12  SING Y N 31 
Y1X C05 C06  SING Y N 32 
Y1X C12 C08  DOUB Y N 33 
Y1X C06 C07  DOUB Y N 34 
Y1X C08 C07  SING Y N 35 
Y1X C08 C09  SING N N 36 
Y1X N10 C09  SING N N 37 
Y1X N10 C11  SING N N 38 
Y1X C13 H1   SING N N 39 
Y1X C20 H2   SING N N 40 
Y1X C21 H3   SING N N 41 
Y1X C26 H4   SING N N 42 
Y1X C06 H5   SING N N 43 
Y1X C07 H6   SING N N 44 
Y1X C09 H7   SING N N 45 
Y1X C09 H8   SING N N 46 
Y1X C11 H9   SING N N 47 
Y1X C11 H10  SING N N 48 
Y1X C11 H11  SING N N 49 
Y1X C12 H12  SING N N 50 
Y1X C14 H13  SING N N 51 
Y1X C29 H14  SING N N 52 
Y1X C29 H15  SING N N 53 
Y1X C35 H16  SING N N 54 
Y1X C35 H17  SING N N 55 
Y1X C36 H18  SING N N 56 
Y1X C36 H19  SING N N 57 
Y1X C36 H20  SING N N 58 
Y1X N10 H21  SING N N 59 
Y1X N15 H23  SING N N 60 
Y1X N18 H24  SING N N 61 
Y1X N30 H25  SING N N 62 
Y1X N32 H26  SING N N 63 
Y1X N32 H27  SING N N 64 
Y1X N33 H28  SING N N 65 
# 
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 
Y1X SMILES           ACDLabs              12.01 "Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCC)CNC"                                                                                                                                                     
Y1X InChI            InChI                1.06  "InChI=1S/C23H27ClFN7O4/c1-3-36-23(35)32-17-8-12(10-28-2)4-6-14(17)19(18(32)11-29-22(26)27)31-21(34)20(33)30-13-5-7-15(24)16(25)9-13/h4-9,18-19,28H,3,10-11H2,1-2H3,(H,30,33)(H,31,34)(H4,26,27,29)/t18-,19+/m1/s1" 
Y1X InChIKey         InChI                1.06  XKEOWEYHUQNCGZ-MOPGFXCFSA-N                                                                                                                                                                                         
Y1X SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)N1[C@H](CNC(N)=N)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13"                                                                                                                                        
Y1X SMILES           CACTVS               3.385 "CCOC(=O)N1[CH](CNC(N)=N)[CH](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13"                                                                                                                                           
Y1X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCC)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl"                                                                                                                                    
Y1X SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)N1c2cc(ccc2C(C1CNC(=N)N)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC"                                                                                                                                                   
# 
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 
Y1X "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate"                                
Y1X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl (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 
Y1X "Create component" 2022-12-27 RCSB 
Y1X "Initial release"  2023-04-05 RCSB 
# 
