data_YNH
# 
_chem_comp.id                                    YNH 
_chem_comp.name                                  "methyl 3-[2-(2,4-dimethylphenoxy)ethanoylamino]-4-(4-ethylpiperazin-1-yl)benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H31 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-06 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        425.521 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YNH 
_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        8X9T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
YNH C10 C1  C 0 1 N N N N N N 129.907 131.707 98.663 2.348  0.453  -0.224 C10 YNH 1  
YNH N12 N1  N 0 1 N N N N N N 131.246 130.624 96.783 -0.115 0.236  -0.303 N12 YNH 2  
YNH C15 C2  C 0 1 Y N N N N N 133.537 131.011 95.965 -1.236 -1.897 -0.245 C15 YNH 3  
YNH C17 C3  C 0 1 Y N N N N N 134.729 129.276 94.824 -3.638 -1.996 0.043  C17 YNH 4  
YNH C20 C4  C 0 1 N N N N N N 135.871 131.498 95.153 -2.359 -4.117 -0.195 C20 YNH 5  
YNH C26 C5  C 0 1 N N N N N N 129.705 127.242 97.375 -3.320 3.598  -0.976 C26 YNH 6  
YNH C28 C6  C 0 1 N N N N N N 128.971 127.776 95.415 -3.085 3.483  1.430  C28 YNH 7  
YNH C01 C7  C 0 1 Y N N N N N 127.098 132.925 96.684 5.826  -0.493 0.435  C01 YNH 8  
YNH C02 C8  C 0 1 Y N N N N N 127.964 132.710 97.743 4.698  0.215  0.046  C02 YNH 9  
YNH C03 C9  C 0 1 Y N N N N N 127.799 133.410 98.925 4.832  1.483  -0.500 C03 YNH 10 
YNH C04 C10 C 0 1 Y N N N N N 126.768 134.327 99.046 6.088  2.038  -0.655 C04 YNH 11 
YNH C05 C11 C 0 1 Y N N N N N 125.903 134.542 97.987 7.210  1.331  -0.266 C05 YNH 12 
YNH C06 C12 C 0 1 Y N N N N N 126.067 133.841 96.805 7.079  0.066  0.278  C06 YNH 13 
YNH C07 C13 C 0 1 N N N N N N 127.283 132.149 95.383 5.684  -1.868 1.034  C07 YNH 14 
YNH C08 C14 C 0 1 N N N N N N 124.768 135.553 98.123 8.579  1.939  -0.436 C08 YNH 15 
YNH C11 C15 C 0 1 N N N N N N 131.245 131.267 98.083 1.073  -0.312 0.020  C11 YNH 16 
YNH C14 C16 C 0 1 Y N N N N N 132.450 130.165 96.121 -1.291 -0.518 -0.185 C14 YNH 17 
YNH C16 C17 C 0 1 Y N N N N N 134.676 130.565 95.320 -2.412 -2.646 -0.131 C16 YNH 18 
YNH C18 C18 C 0 1 Y N N N N N 133.641 128.434 94.977 -3.686 -0.622 0.114  C18 YNH 19 
YNH C19 C19 C 0 1 Y N N N N N 132.502 128.878 95.620 -2.519 0.125  -0.005 C19 YNH 20 
YNH C23 C20 C 0 1 N N N N N N 137.562 132.727 96.217 -3.366 -6.282 -0.158 C23 YNH 21 
YNH C25 C21 C 0 1 N N N N N N 131.188 127.275 97.017 -3.352 2.070  -1.047 C25 YNH 22 
YNH C29 C22 C 0 1 N N N N N N 130.345 127.926 94.762 -3.116 1.954  1.359  C29 YNH 23 
YNH C30 C23 C 0 1 N N N N N N 127.785 126.570 96.725 -5.284 3.681  0.437  C30 YNH 24 
YNH C31 C24 C 0 1 N N N N N N 127.743 125.159 97.301 -6.100 4.473  -0.587 C31 YNH 25 
YNH N24 N2  N 0 1 N N N N N N 131.365 127.991 95.779 -2.572 1.514  0.067  N24 YNH 26 
YNH N27 N3  N 0 1 N N N N N N 129.003 126.838 96.339 -3.865 4.038  0.315  N27 YNH 27 
YNH O09 O1  O 0 1 N N N N N N 128.997 131.780 97.601 3.464  -0.333 0.198  O09 YNH 28 
YNH O13 O2  O 0 1 N N N N N N 132.250 131.448 98.682 1.116  -1.422 0.509  O13 YNH 29 
YNH O21 O3  O 0 1 N N N N N N 135.930 132.221 94.217 -1.294 -4.681 -0.346 O21 YNH 30 
YNH O22 O4  O 0 1 N N N N N N 136.893 131.503 96.107 -3.493 -4.838 -0.086 O22 YNH 31 
YNH H1  H1  H 0 1 N N N N N N 130.009 132.693 99.140 2.441  0.674  -1.288 H1  YNH 32 
YNH H2  H2  H 0 1 N N N N N N 129.560 130.975 99.407 2.326  1.385  0.340  H2  YNH 33 
YNH H3  H3  H 0 1 N N N N N N 130.370 130.491 96.320 -0.156 1.152  -0.619 H3  YNH 34 
YNH H4  H4  H 0 1 N N N N N N 133.494 132.020 96.348 -0.289 -2.396 -0.383 H4  YNH 35 
YNH H5  H5  H 0 1 N N N N N N 135.617 128.927 94.318 -4.546 -2.573 0.135  H5  YNH 36 
YNH H6  H6  H 0 1 N N N N N N 129.378 128.251 97.666 -2.291 3.945  -1.074 H6  YNH 37 
YNH H7  H7  H 0 1 N N N N N N 129.548 126.549 98.215 -3.922 4.012  -1.785 H7  YNH 38 
YNH H8  H8  H 0 1 N N N N N N 128.683 128.731 95.878 -3.515 3.813  2.375  H8  YNH 39 
YNH H9  H9  H 0 1 N N N N N N 128.232 127.503 94.647 -2.053 3.829  1.360  H9  YNH 40 
YNH H10 H10 H 0 1 N N N N N N 128.473 133.242 99.752 3.956  2.036  -0.804 H10 YNH 41 
YNH H11 H11 H 0 1 N N N N N N 126.639 134.875 99.968 6.193  3.026  -1.080 H11 YNH 42 
YNH H12 H12 H 0 1 N N N N N N 125.392 134.008 95.979 7.957  -0.484 0.581  H12 YNH 43 
YNH H13 H13 H 0 1 N N N N N N 127.950 132.710 94.712 5.581  -1.784 2.116  H13 YNH 44 
YNH H14 H14 H 0 1 N N N N N N 127.726 131.166 95.602 4.799  -2.355 0.622  H14 YNH 45 
YNH H15 H15 H 0 1 N N N N N N 126.306 132.011 94.897 6.567  -2.461 0.798  H15 YNH 46 
YNH H16 H16 H 0 1 N N N N N N 123.872 135.048 98.513 8.843  2.497  0.462  H16 YNH 47 
YNH H17 H17 H 0 1 N N N N N N 125.070 136.352 98.816 9.310  1.147  -0.600 H17 YNH 48 
YNH H18 H18 H 0 1 N N N N N N 124.544 135.988 97.138 8.573  2.612  -1.294 H18 YNH 49 
YNH H19 H19 H 0 1 N N N N N N 133.683 127.426 94.592 -4.634 -0.122 0.248  H19 YNH 50 
YNH H20 H20 H 0 1 N N N N N N 138.347 132.649 96.984 -2.719 -6.630 0.647  H20 YNH 51 
YNH H21 H21 H 0 1 N N N N N N 138.019 132.983 95.250 -4.351 -6.739 -0.056 H21 YNH 52 
YNH H22 H22 H 0 1 N N N N N N 136.846 133.512 96.504 -2.933 -6.561 -1.118 H22 YNH 53 
YNH H23 H23 H 0 1 N N N N N N 131.561 126.247 96.903 -4.384 1.724  -0.976 H23 YNH 54 
YNH H24 H24 H 0 1 N N N N N N 131.748 127.781 97.817 -2.922 1.740  -1.993 H24 YNH 55 
YNH H25 H25 H 0 1 N N N N N N 130.535 127.062 94.109 -2.514 1.540  2.168  H25 YNH 56 
YNH H26 H26 H 0 1 N N N N N N 130.366 128.849 94.164 -4.145 1.607  1.457  H26 YNH 57 
YNH H27 H27 H 0 1 N N N N N N 127.476 127.292 97.495 -5.634 3.918  1.442  H27 YNH 58 
YNH H28 H28 H 0 1 N N N N N N 127.103 126.637 95.865 -5.407 2.613  0.252  H28 YNH 59 
YNH H29 H29 H 0 1 N N N N N N 126.719 124.926 97.628 -5.977 5.540  -0.402 H29 YNH 60 
YNH H30 H30 H 0 1 N N N N N N 128.054 124.439 96.530 -5.750 4.235  -1.592 H30 YNH 61 
YNH H31 H31 H 0 1 N N N N N N 128.426 125.093 98.160 -7.153 4.207  -0.497 H31 YNH 62 
# 
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 
YNH O21 C20 DOUB N N 1  
YNH C29 C28 SING N N 2  
YNH C29 N24 SING N N 3  
YNH C17 C18 DOUB Y N 4  
YNH C17 C16 SING Y N 5  
YNH C18 C19 SING Y N 6  
YNH C20 C16 SING N N 7  
YNH C20 O22 SING N N 8  
YNH C16 C15 DOUB Y N 9  
YNH C07 C01 SING N N 10 
YNH C28 N27 SING N N 11 
YNH C19 N24 SING N N 12 
YNH C19 C14 DOUB Y N 13 
YNH N24 C25 SING N N 14 
YNH C15 C14 SING Y N 15 
YNH O22 C23 SING N N 16 
YNH C14 N12 SING N N 17 
YNH N27 C30 SING N N 18 
YNH N27 C26 SING N N 19 
YNH C01 C06 DOUB Y N 20 
YNH C01 C02 SING Y N 21 
YNH C30 C31 SING N N 22 
YNH N12 C11 SING N N 23 
YNH C06 C05 SING Y N 24 
YNH C25 C26 SING N N 25 
YNH O09 C02 SING N N 26 
YNH O09 C10 SING N N 27 
YNH C02 C03 DOUB Y N 28 
YNH C05 C08 SING N N 29 
YNH C05 C04 DOUB Y N 30 
YNH C11 C10 SING N N 31 
YNH C11 O13 DOUB N N 32 
YNH C03 C04 SING Y N 33 
YNH C10 H1  SING N N 34 
YNH C10 H2  SING N N 35 
YNH N12 H3  SING N N 36 
YNH C15 H4  SING N N 37 
YNH C17 H5  SING N N 38 
YNH C26 H6  SING N N 39 
YNH C26 H7  SING N N 40 
YNH C28 H8  SING N N 41 
YNH C28 H9  SING N N 42 
YNH C03 H10 SING N N 43 
YNH C04 H11 SING N N 44 
YNH C06 H12 SING N N 45 
YNH C07 H13 SING N N 46 
YNH C07 H14 SING N N 47 
YNH C07 H15 SING N N 48 
YNH C08 H16 SING N N 49 
YNH C08 H17 SING N N 50 
YNH C08 H18 SING N N 51 
YNH C18 H19 SING N N 52 
YNH C23 H20 SING N N 53 
YNH C23 H21 SING N N 54 
YNH C23 H22 SING N N 55 
YNH C25 H23 SING N N 56 
YNH C25 H24 SING N N 57 
YNH C29 H25 SING N N 58 
YNH C29 H26 SING N N 59 
YNH C30 H27 SING N N 60 
YNH C30 H28 SING N N 61 
YNH C31 H29 SING N N 62 
YNH C31 H30 SING N N 63 
YNH C31 H31 SING N N 64 
# 
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 
YNH InChI            InChI                1.06  "InChI=1S/C24H31N3O4/c1-5-26-10-12-27(13-11-26)21-8-7-19(24(29)30-4)15-20(21)25-23(28)16-31-22-9-6-17(2)14-18(22)3/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,25,28)" 
YNH InChIKey         InChI                1.06  CPGGKKARFZXWMR-UHFFFAOYSA-N                                                                                                                                  
YNH SMILES_CANONICAL CACTVS               3.385 "CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(C)cc3C)C(=O)OC"                                                                                                          
YNH SMILES           CACTVS               3.385 "CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(C)cc3C)C(=O)OC"                                                                                                          
YNH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(cc3C)C)C(=O)OC"                                                                                                          
YNH SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(cc3C)C)C(=O)OC"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           YNH 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "methyl 3-[2-(2,4-dimethylphenoxy)ethanoylamino]-4-(4-ethylpiperazin-1-yl)benzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YNH "Create component" 2023-12-06 PDBJ 
YNH "Initial release"  2025-02-12 RCSB 
# 
