data_Y3T
# 
_chem_comp.id                                    Y3T 
_chem_comp.name                                  "N-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 Cl F N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-03 
_chem_comp.pdbx_modified_date                    2024-02-23 
_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                        407.866 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y3T 
_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        8FMU 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
Y3T C02  C1  C  0 1 N N N N N N 10.725 15.981 1.032  1.647  -0.850 0.063  C02  Y3T 1  
Y3T C03  C2  C  0 1 Y N N N N N 12.206 15.868 1.392  0.473  -1.743 0.109  C03  Y3T 2  
Y3T C04  C3  C  0 1 Y N N N N N 13.170 15.573 0.436  -0.797 -1.217 0.358  C04  Y3T 3  
Y3T C05  C4  C  0 1 Y N N N N N 14.509 15.494 0.811  -1.893 -2.058 0.400  C05  Y3T 4  
Y3T C06  C5  C  0 1 Y N N N N N 14.869 15.712 2.134  -1.729 -3.429 0.193  C06  Y3T 5  
Y3T C07  C6  C  0 1 Y N N N N N 13.907 16.009 3.084  -0.467 -3.949 -0.054 C07  Y3T 6  
Y3T C12  C7  C  0 1 Y N N N N N 8.828  15.677 -0.605 3.968  -0.500 -0.327 C12  Y3T 7  
Y3T C13  C8  C  0 1 Y N N N N N 8.137  16.859 -0.367 4.049  0.656  0.440  C13  Y3T 8  
Y3T C14  C9  C  0 1 Y N N N N N 6.799  16.969 -0.701 5.134  1.500  0.301  C14  Y3T 9  
Y3T C15  C10 C  0 1 Y N N N N N 6.147  15.898 -1.285 6.141  1.194  -0.601 C15  Y3T 10 
Y3T C16  C11 C  0 1 Y N N N N N 6.830  14.719 -1.530 6.061  0.043  -1.365 C16  Y3T 11 
Y3T C17  C12 C  0 1 Y N N N N N 8.171  14.609 -1.191 4.981  -0.807 -1.226 C17  Y3T 12 
Y3T C20  C13 C  0 1 N N N N N N 16.579 16.437 3.591  -2.566 -5.646 0.015  C20  Y3T 13 
Y3T C21  C14 C  0 1 N N N N N N 15.478 14.857 -1.529 -3.501 -0.315 0.183  C21  Y3T 14 
Y3T C22  C15 C  0 1 N N N N N N 16.771 14.561 -2.288 -4.904 0.205  0.363  C22  Y3T 15 
Y3T C24  C16 C  0 1 N N N N N N 17.685 12.868 -3.939 -6.437 2.130  -0.070 C24  Y3T 16 
Y3T C27  C17 C  0 1 N N N N N N 18.723 10.808 -3.386 -7.942 3.913  -0.719 C27  Y3T 17 
Y3T O25  O1  O  0 1 N N N N N N 14.438 14.821 -2.097 -2.670 0.364  -0.382 O25  Y3T 18 
Y3T C08  C18 C  0 1 Y N N N N N 12.577 16.085 2.711  0.629  -3.115 -0.103 C08  Y3T 19 
Y3T C23  C19 C  0 1 N N N N N N 16.534 13.815 -3.597 -5.013 1.602  -0.253 C23  Y3T 20 
Y3T C28  C20 C  0 1 N N N N N N 16.396 10.879 -3.824 -5.714 4.436  0.074  C28  Y3T 21 
Y3T F18  F1  F  0 1 N N N N N N 4.830  16.009 -1.615 7.201  2.021  -0.735 F18  Y3T 22 
Y3T N01  N1  N  0 1 N N N N N N 15.589 15.182 -0.115 -3.169 -1.535 0.650  N01  Y3T 23 
Y3T N11  N2  N  0 1 N N N N N N 10.226 15.556 -0.262 2.871  -1.357 -0.188 N11  Y3T 24 
Y3T N26  N3  N  0 1 N N N N N N 17.515 11.600 -3.253 -6.542 3.470  -0.661 N26  Y3T 25 
Y3T O09  O2  O  0 1 N N N N N N 16.221 15.629 2.501  -2.806 -4.254 0.235  O09  Y3T 26 
Y3T O10  O3  O  0 1 N N N N N N 9.987  16.441 1.838  1.510  0.344  0.247  O10  Y3T 27 
Y3T CL19 CL1 CL 0 0 N N N N N N 5.907  18.483 -0.390 5.236  2.945  1.258  CL19 Y3T 28 
Y3T H1   H1  H  0 1 N N N N N N 12.883 15.406 -0.592 -0.922 -0.156 0.518  H1   Y3T 29 
Y3T H2   H2  H  0 1 N N N N N N 14.193 16.181 4.111  -0.343 -5.010 -0.213 H2   Y3T 30 
Y3T H3   H3  H  0 1 N N N N N N 8.648  17.698 0.082  3.265  0.894  1.143  H3   Y3T 31 
Y3T H4   H4  H  0 1 N N N N N N 6.319  13.884 -1.985 6.846  -0.193 -2.068 H4   Y3T 32 
Y3T H5   H5  H  0 1 N N N N N N 8.703  13.689 -1.385 4.919  -1.705 -1.823 H5   Y3T 33 
Y3T H6   H6  H  0 1 N N N N N N 17.650 16.309 3.807  -3.508 -6.191 0.075  H6   Y3T 34 
Y3T H7   H7  H  0 1 N N N N N N 16.378 17.491 3.348  -2.127 -5.787 -0.972 H7   Y3T 35 
Y3T H8   H8  H  0 1 N N N N N N 15.990 16.145 4.473  -1.880 -6.021 0.775  H8   Y3T 36 
Y3T H9   H9  H  0 1 N N N N N N 17.421 13.947 -1.647 -5.606 -0.466 -0.132 H9   Y3T 37 
Y3T H10  H10 H  0 1 N N N N N N 17.272 15.514 -2.513 -5.138 0.257  1.426  H10  Y3T 38 
Y3T H11  H11 H  0 1 N N N N N N 17.701 12.694 -5.025 -7.140 1.459  -0.565 H11  Y3T 39 
Y3T H12  H12 H  0 1 N N N N N N 18.636 13.325 -3.627 -6.672 2.182  0.993  H12  Y3T 40 
Y3T H13  H13 H  0 1 N N N N N N 18.592 9.848  -2.865 -8.355 3.942  0.289  H13  Y3T 41 
Y3T H14  H14 H  0 1 N N N N N N 18.924 10.623 -4.451 -7.990 4.908  -1.161 H14  Y3T 42 
Y3T H15  H15 H  0 1 N N N N N N 19.569 11.353 -2.942 -8.518 3.216  -1.328 H15  Y3T 43 
Y3T H16  H16 H  0 1 N N N N N N 11.824 16.314 3.450  1.610  -3.523 -0.300 H16  Y3T 44 
Y3T H17  H17 H  0 1 N N N N N N 16.426 14.549 -4.409 -4.310 2.273  0.242  H17  Y3T 45 
Y3T H18  H18 H  0 1 N N N N N N 15.608 13.229 -3.508 -4.778 1.549  -1.316 H18  Y3T 46 
Y3T H19  H19 H  0 1 N N N N N N 16.272 9.919  -3.301 -4.672 4.120  0.041  H19  Y3T 47 
Y3T H20  H20 H  0 1 N N N N N N 15.480 11.478 -3.714 -5.810 5.420  -0.385 H20  Y3T 48 
Y3T H21  H21 H  0 1 N N N N N N 16.586 10.692 -4.891 -6.047 4.484  1.111  H21  Y3T 49 
Y3T H22  H22 H  0 1 N N N N N N 16.514 15.192 0.265  -3.814 -2.051 1.159  H22  Y3T 50 
Y3T H23  H23 H  0 1 N N N N N N 10.863 15.171 -0.930 2.990  -2.316 -0.273 H23  Y3T 51 
# 
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 
Y3T C24 C23  SING N N 1  
Y3T C24 N26  SING N N 2  
Y3T C28 N26  SING N N 3  
Y3T C23 C22  SING N N 4  
Y3T C27 N26  SING N N 5  
Y3T C22 C21  SING N N 6  
Y3T O25 C21  DOUB N N 7  
Y3T F18 C15  SING N N 8  
Y3T C16 C15  DOUB Y N 9  
Y3T C16 C17  SING Y N 10 
Y3T C21 N01  SING N N 11 
Y3T C15 C14  SING Y N 12 
Y3T C17 C12  DOUB Y N 13 
Y3T C14 CL19 SING N N 14 
Y3T C14 C13  DOUB Y N 15 
Y3T C12 C13  SING Y N 16 
Y3T C12 N11  SING N N 17 
Y3T N11 C02  SING N N 18 
Y3T N01 C05  SING N N 19 
Y3T C04 C05  DOUB Y N 20 
Y3T C04 C03  SING Y N 21 
Y3T C05 C06  SING Y N 22 
Y3T C02 C03  SING N N 23 
Y3T C02 O10  DOUB N N 24 
Y3T C03 C08  DOUB Y N 25 
Y3T C06 O09  SING N N 26 
Y3T C06 C07  DOUB Y N 27 
Y3T O09 C20  SING N N 28 
Y3T C08 C07  SING Y N 29 
Y3T C04 H1   SING N N 30 
Y3T C07 H2   SING N N 31 
Y3T C13 H3   SING N N 32 
Y3T C16 H4   SING N N 33 
Y3T C17 H5   SING N N 34 
Y3T C20 H6   SING N N 35 
Y3T C20 H7   SING N N 36 
Y3T C20 H8   SING N N 37 
Y3T C22 H9   SING N N 38 
Y3T C22 H10  SING N N 39 
Y3T C24 H11  SING N N 40 
Y3T C24 H12  SING N N 41 
Y3T C27 H13  SING N N 42 
Y3T C27 H14  SING N N 43 
Y3T C27 H15  SING N N 44 
Y3T C08 H16  SING N N 45 
Y3T C23 H17  SING N N 46 
Y3T C23 H18  SING N N 47 
Y3T C28 H19  SING N N 48 
Y3T C28 H20  SING N N 49 
Y3T C28 H21  SING N N 50 
Y3T N01 H22  SING N N 51 
Y3T N11 H23  SING N N 52 
# 
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 
Y3T SMILES           ACDLabs              12.01 "Fc1ccc(NC(=O)c2ccc(OC)c(NC(=O)CCCN(C)C)c2)cc1Cl"                                                                                                        
Y3T InChI            InChI                1.06  "InChI=1S/C20H23ClFN3O3/c1-25(2)10-4-5-19(26)24-17-11-13(6-9-18(17)28-3)20(27)23-14-7-8-16(22)15(21)12-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,27)(H,24,26)" 
Y3T InChIKey         InChI                1.06  VFCRGORDSAIMRG-UHFFFAOYSA-N                                                                                                                              
Y3T SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1NC(=O)CCCN(C)C)C(=O)Nc2ccc(F)c(Cl)c2"                                                                                                        
Y3T SMILES           CACTVS               3.385 "COc1ccc(cc1NC(=O)CCCN(C)C)C(=O)Nc2ccc(F)c(Cl)c2"                                                                                                        
Y3T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCCC(=O)Nc1cc(ccc1OC)C(=O)Nc2ccc(c(c2)Cl)F"                                                                                                        
Y3T SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCCC(=O)Nc1cc(ccc1OC)C(=O)Nc2ccc(c(c2)Cl)F"                                                                                                        
# 
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 
Y3T "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide"               
Y3T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(3-chloranyl-4-fluoranyl-phenyl)-3-[4-(dimethylamino)butanoylamino]-4-methoxy-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y3T "Create component" 2023-01-03 RCSB 
Y3T "Initial release"  2024-02-28 RCSB 
# 
