data_JWI
# 
_chem_comp.id                                    JWI 
_chem_comp.name                                  "N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H35 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-09 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        437.574 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JWI 
_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        8TPF 
_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 
JWI C10 C1  C 0 1 Y N N N N N 10.093 -1.341 24.152 3.053  0.167  -1.476 C10 JWI 1  
JWI C13 C2  C 0 1 N N N N N N 8.082  1.235  21.614 -1.975 0.191  0.184  C13 JWI 2  
JWI C17 C3  C 0 1 N N N N N N 8.461  4.549  22.789 -4.979 -1.794 -0.557 C17 JWI 3  
JWI C20 C4  C 0 1 N N N N N N 10.793 4.031  24.589 -6.291 0.768  -1.104 C20 JWI 4  
JWI C21 C5  C 0 1 N N N N N N 9.831  2.906  24.197 -5.113 0.664  -0.133 C21 JWI 5  
JWI C22 C6  C 0 1 Y N N N N N 6.435  0.549  20.045 -0.273 -1.316 1.125  C22 JWI 6  
JWI C24 C7  C 0 1 Y N N N N N 4.762  1.598  18.683 0.203  -3.382 2.212  C24 JWI 7  
JWI C28 C8  C 0 1 N N N N N N 6.949  -2.323 20.750 0.017  2.351  0.777  C28 JWI 8  
JWI C01 C9  C 0 1 N N N N N N 13.822 -1.637 23.432 6.067  0.189  -1.645 C01 JWI 9  
JWI C02 C10 C 0 1 N N N N N N 12.590 -1.529 24.335 5.247  -0.958 -1.050 C02 JWI 10 
JWI C03 C11 C 0 1 N N N N N N 12.695 -0.264 25.185 5.022  -2.030 -2.118 C03 JWI 11 
JWI C04 C12 C 0 1 N N N N N N 12.535 -2.773 25.225 6.004  -1.567 0.132  C04 JWI 12 
JWI C05 C13 C 0 1 Y N N N N N 11.306 -1.446 23.501 3.917  -0.432 -0.577 C05 JWI 13 
JWI C06 C14 C 0 1 Y N N N N N 11.348 -1.465 22.114 3.562  -0.549 0.754  C06 JWI 14 
JWI C07 C15 C 0 1 Y N N N N N 10.165 -1.388 21.378 2.343  -0.068 1.191  C07 JWI 15 
JWI C08 C16 C 0 1 Y N N N N N 8.941  -1.291 22.035 1.474  0.534  0.291  C08 JWI 16 
JWI C09 C17 C 0 1 Y N N N N N 8.917  -1.265 23.425 1.835  0.656  -1.044 C09 JWI 17 
JWI C12 C18 C 0 1 N N R N N N 7.009  0.147  21.407 -0.815 0.090  1.140  C12 JWI 18 
JWI C16 C19 C 0 1 N N N N N N 9.091  3.151  22.874 -4.194 -0.481 -0.565 C16 JWI 19 
JWI C18 C20 C 0 1 N N N N N N 9.491  5.646  23.071 -6.157 -1.691 -1.527 C18 JWI 20 
JWI C19 C21 C 0 1 N N N N N N 10.222 5.442  24.403 -7.075 -0.546 -1.095 C19 JWI 21 
JWI C23 C22 C 0 1 Y N N N N N 5.229  1.244  19.948 -0.306 -2.094 2.273  C23 JWI 22 
JWI C25 C23 C 0 1 Y N N N N N 5.510  1.258  17.561 0.723  -3.845 1.018  C25 JWI 23 
JWI C27 C24 C 0 1 Y N N N N N 7.120  0.248  18.863 0.257  -1.850 -0.035 C27 JWI 24 
JWI C30 C25 C 0 1 N N N N N N 7.577  -3.710 20.607 1.056  3.307  0.250  C30 JWI 25 
JWI C31 C26 C 0 1 N N N N N N 6.585  -4.824 20.894 0.620  4.745  0.541  C31 JWI 26 
JWI N11 N1  N 0 1 N N N N N N 7.635  -1.178 21.365 0.238  1.023  0.730  N11 JWI 27 
JWI N15 N2  N 0 1 N N N N N N 8.035  2.140  22.743 -3.066 -0.579 0.364  N15 JWI 28 
JWI N26 N3  N 0 1 Y N N N N N 6.658  0.604  17.684 0.732  -3.080 -0.055 N26 JWI 29 
JWI O14 O1  O 0 1 N N N N N N 8.981  1.385  20.836 -1.928 0.967  -0.748 O14 JWI 30 
JWI O29 O2  O 0 1 N N N N N N 5.894  -2.163 20.252 -1.019 2.777  1.242  O29 JWI 31 
JWI O32 O3  O 0 1 N N N N N N 6.154  -4.672 22.236 1.605  5.651  0.041  O32 JWI 32 
JWI H1  H1  H 0 1 N N N N N N 10.061 -1.318 25.231 3.332  0.257  -2.515 H1  JWI 33 
JWI H2  H2  H 0 1 N N N N N N 8.050  4.695  21.779 -4.325 -2.610 -0.865 H2  JWI 34 
JWI H3  H3  H 0 1 N N N N N N 7.650  4.621  23.529 -5.352 -1.988 0.449  H3  JWI 35 
JWI H4  H4  H 0 1 N N N N N N 11.059 3.904  25.649 -6.945 1.584  -0.795 H4  JWI 36 
JWI H5  H5  H 0 1 N N N N N N 11.698 3.941  23.971 -5.918 0.961  -2.109 H5  JWI 37 
JWI H6  H6  H 0 1 N N N N N N 9.083  2.796  24.996 -4.554 1.600  -0.139 H6  JWI 38 
JWI H7  H7  H 0 1 N N N N N N 10.408 1.974  24.103 -5.486 0.471  0.873  H7  JWI 39 
JWI H8  H8  H 0 1 N N N N N N 3.829  2.131  18.575 0.194  -4.015 3.087  H8  JWI 40 
JWI H9  H9  H 0 1 N N N N N N 14.728 -1.695 24.053 5.528  0.623  -2.487 H9  JWI 41 
JWI H10 H10 H 0 1 N N N N N N 13.744 -2.542 22.812 6.228  0.953  -0.884 H10 JWI 42 
JWI H11 H11 H 0 1 N N N N N N 13.879 -0.751 22.782 7.030  -0.191 -1.987 H11 JWI 43 
JWI H12 H12 H 0 1 N N N N N N 11.811 -0.184 25.835 5.984  -2.410 -2.460 H12 JWI 44 
JWI H13 H13 H 0 1 N N N N N N 13.602 -0.313 25.805 4.437  -2.847 -1.695 H13 JWI 45 
JWI H14 H14 H 0 1 N N N N N N 12.747 0.616  24.527 4.482  -1.596 -2.960 H14 JWI 46 
JWI H15 H15 H 0 1 N N N N N N 11.655 -2.715 25.883 6.165  -0.803 0.892  H15 JWI 47 
JWI H16 H16 H 0 1 N N N N N N 12.463 -3.672 24.595 5.420  -2.384 0.555  H16 JWI 48 
JWI H17 H17 H 0 1 N N N N N N 13.447 -2.827 25.837 6.967  -1.947 -0.210 H17 JWI 49 
JWI H18 H18 H 0 1 N N N N N N 12.297 -1.539 21.604 4.239  -1.017 1.453  H18 JWI 50 
JWI H19 H19 H 0 1 N N N N N N 10.199 -1.404 20.299 2.065  -0.163 2.230  H19 JWI 51 
JWI H20 H20 H 0 1 N N N N N N 7.972  -1.185 23.942 1.161  1.124  -1.746 H20 JWI 52 
JWI H21 H21 H 0 1 N N N N N N 6.238  0.209  22.189 -1.150 0.339  2.146  H21 JWI 53 
JWI H22 H22 H 0 1 N N N N N N 9.808  3.040  22.047 -3.821 -0.287 -1.571 H22 JWI 54 
JWI H23 H23 H 0 1 N N N N N N 10.233 5.649  22.259 -5.784 -1.497 -2.533 H23 JWI 55 
JWI H24 H24 H 0 1 N N N N N N 8.973  6.616  23.098 -6.716 -2.627 -1.521 H24 JWI 56 
JWI H25 H25 H 0 1 N N N N N N 11.052 6.161  24.456 -7.449 -0.739 -0.089 H25 JWI 57 
JWI H26 H26 H 0 1 N N N N N N 9.513  5.639  25.221 -7.915 -0.472 -1.786 H26 JWI 58 
JWI H27 H27 H 0 1 N N N N N N 4.669  1.502  20.835 -0.718 -1.705 3.192  H27 JWI 59 
JWI H28 H28 H 0 1 N N N N N N 5.153  1.529  16.579 1.121  -4.847 0.963  H28 JWI 60 
JWI H29 H29 H 0 1 N N N N N N 8.054  -0.292 18.920 0.282  -1.253 -0.934 H29 JWI 61 
JWI H30 H30 H 0 1 N N N N N N 7.950  -3.825 19.579 2.010  3.111  0.738  H30 JWI 62 
JWI H31 H31 H 0 1 N N N N N N 8.416  -3.793 21.313 1.163  3.171  -0.826 H31 JWI 63 
JWI H32 H32 H 0 1 N N N N N N 5.725  -4.747 20.212 -0.335 4.941  0.052  H32 JWI 64 
JWI H33 H33 H 0 1 N N N N N N 7.070  -5.803 20.763 0.513  4.882  1.617  H33 JWI 65 
JWI H34 H34 H 0 1 N N N N N N 7.300  2.078  23.418 -3.104 -1.199 1.109  H34 JWI 66 
JWI H35 H35 H 0 1 N N N N N N 5.530  -5.356 22.448 1.394  6.583  0.191  H35 JWI 67 
# 
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 
JWI C25 N26 DOUB Y N 1  
JWI C25 C24 SING Y N 2  
JWI N26 C27 SING Y N 3  
JWI C24 C23 DOUB Y N 4  
JWI C27 C22 DOUB Y N 5  
JWI C23 C22 SING Y N 6  
JWI C22 C12 SING N N 7  
JWI O29 C28 DOUB N N 8  
JWI C30 C28 SING N N 9  
JWI C30 C31 SING N N 10 
JWI C28 N11 SING N N 11 
JWI O14 C13 DOUB N N 12 
JWI C31 O32 SING N N 13 
JWI N11 C12 SING N N 14 
JWI N11 C08 SING N N 15 
JWI C07 C08 DOUB Y N 16 
JWI C07 C06 SING Y N 17 
JWI C12 C13 SING N N 18 
JWI C13 N15 SING N N 19 
JWI C08 C09 SING Y N 20 
JWI C06 C05 DOUB Y N 21 
JWI N15 C16 SING N N 22 
JWI C17 C16 SING N N 23 
JWI C17 C18 SING N N 24 
JWI C16 C21 SING N N 25 
JWI C18 C19 SING N N 26 
JWI C09 C10 DOUB Y N 27 
JWI C01 C02 SING N N 28 
JWI C05 C10 SING Y N 29 
JWI C05 C02 SING N N 30 
JWI C21 C20 SING N N 31 
JWI C02 C03 SING N N 32 
JWI C02 C04 SING N N 33 
JWI C19 C20 SING N N 34 
JWI C10 H1  SING N N 35 
JWI C17 H2  SING N N 36 
JWI C17 H3  SING N N 37 
JWI C20 H4  SING N N 38 
JWI C20 H5  SING N N 39 
JWI C21 H6  SING N N 40 
JWI C21 H7  SING N N 41 
JWI C24 H8  SING N N 42 
JWI C01 H9  SING N N 43 
JWI C01 H10 SING N N 44 
JWI C01 H11 SING N N 45 
JWI C03 H12 SING N N 46 
JWI C03 H13 SING N N 47 
JWI C03 H14 SING N N 48 
JWI C04 H15 SING N N 49 
JWI C04 H16 SING N N 50 
JWI C04 H17 SING N N 51 
JWI C06 H18 SING N N 52 
JWI C07 H19 SING N N 53 
JWI C09 H20 SING N N 54 
JWI C12 H21 SING N N 55 
JWI C16 H22 SING N N 56 
JWI C18 H23 SING N N 57 
JWI C18 H24 SING N N 58 
JWI C19 H25 SING N N 59 
JWI C19 H26 SING N N 60 
JWI C23 H27 SING N N 61 
JWI C25 H28 SING N N 62 
JWI C27 H29 SING N N 63 
JWI C30 H30 SING N N 64 
JWI C30 H31 SING N N 65 
JWI C31 H32 SING N N 66 
JWI C31 H33 SING N N 67 
JWI N15 H34 SING N N 68 
JWI O32 H35 SING N N 69 
# 
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 
JWI SMILES           ACDLabs              12.01 "CC(C)(C)c1ccc(cc1)N(C(=O)CCO)C(c1cccnc1)C(=O)NC1CCCCC1"                                                                                                                                      
JWI InChI            InChI                1.06  "InChI=1S/C26H35N3O3/c1-26(2,3)20-11-13-22(14-12-20)29(23(31)15-17-30)24(19-8-7-16-27-18-19)25(32)28-21-9-5-4-6-10-21/h7-8,11-14,16,18,21,24,30H,4-6,9-10,15,17H2,1-3H3,(H,28,32)/t24-/m1/s1" 
JWI InChIKey         InChI                1.06  JJHAFSMKINYTFD-XMMPIXPASA-N                                                                                                                                                                   
JWI SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCO"                                                                                                                                 
JWI SMILES           CACTVS               3.385 "CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCO"                                                                                                                                   
JWI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)CCO"                                                                                                                                  
JWI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)CCO"                                                                                                                                      
# 
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 
JWI "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide"                        
JWI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-3-oxidanyl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JWI "Create component" 2023-08-09 RCSB 
JWI "Initial release"  2024-01-24 RCSB 
# 
