data_VEJ
# 
_chem_comp.id                                    VEJ 
_chem_comp.name                                  "N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H33 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-08-05 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        411.537 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VEJ 
_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        5RL1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
VEJ N1  N1  N 0 1 N N N N N N 8.407  1.677  22.929 2.992  -0.144 0.345  N1  VEJ 1  
VEJ C4  C1  C 0 1 N N N N N N 8.488  0.977  21.797 1.831  -0.787 0.113  C4  VEJ 2  
VEJ C5  C2  C 0 1 N N N N N N 9.410  2.665  23.312 4.104  -0.276 -0.599 C5  VEJ 3  
VEJ C6  C3  C 0 1 N N N N N N 10.777 2.039  23.555 5.292  0.554  -0.107 C6  VEJ 4  
VEJ C7  C4  C 0 1 N N N N N N 11.875 3.031  23.855 6.454  0.416  -1.094 C7  VEJ 5  
VEJ C8  C5  C 0 1 N N N N N N 13.305 4.635  22.906 8.707  1.131  -1.488 C8  VEJ 6  
VEJ C10 C6  C 0 1 Y N N N N N 7.282  -0.103 18.959 -0.220 1.464  0.090  C10 VEJ 7  
VEJ C13 C7  C 0 1 Y N N N N N 5.526  0.989  20.109 0.420  1.478  2.391  C13 VEJ 8  
VEJ C15 C8  C 0 1 Y N N N N N 10.179 -1.760 21.741 -1.979 -0.792 -1.145 C15 VEJ 9  
VEJ C17 C9  C 0 1 Y N N N N N 11.436 -2.031 23.791 -3.943 0.473  -0.620 C17 VEJ 10 
VEJ C20 C10 C 0 1 N N N N N N 12.778 -2.063 24.535 -5.205 1.165  -1.065 C20 VEJ 11 
VEJ C21 C11 C 0 1 N N N N N N 13.967 -2.279 23.589 -5.359 1.022  -2.580 C21 VEJ 12 
VEJ C22 C12 C 0 1 N N N N N N 12.802 -3.187 25.584 -6.409 0.528  -0.368 C22 VEJ 13 
VEJ O1  O1  O 0 1 N N N N N N 9.387  1.154  20.985 1.707  -1.475 -0.878 O1  VEJ 14 
VEJ O2  O2  O 0 1 N N N N N N 12.013 4.039  22.876 7.563  1.191  -0.634 O2  VEJ 15 
VEJ C3  C13 C 0 1 N N R N N N 7.370  -0.039 21.504 0.687  -0.652 1.085  C3  VEJ 16 
VEJ C9  C14 C 0 1 Y N N N N N 6.692  0.238  20.170 0.286  0.797  1.190  C9  VEJ 17 
VEJ C12 C15 C 0 1 Y N N N N N 5.020  1.387  18.886 0.038  2.809  2.441  C12 VEJ 18 
VEJ C11 C16 C 0 1 Y N N N N N 5.705  1.014  17.743 -0.451 3.413  1.297  C11 VEJ 19 
VEJ N2  N2  N 0 1 Y N N N N N 6.822  0.281  17.762 -0.569 2.734  0.174  N2  VEJ 20 
VEJ N   N3  N 0 1 N N N N N N 7.741  -1.457 21.783 -0.453 -1.441 0.610  N   VEJ 21 
VEJ C2  C17 C 0 1 N N N N N N 6.875  -2.466 21.457 -0.372 -2.785 0.572  C2  VEJ 22 
VEJ O   O3  O 0 1 N N N N N N 5.739  -2.237 21.079 0.670  -3.339 0.852  O   VEJ 23 
VEJ C1  C18 C 0 1 N N N N N N 7.309  -3.899 21.666 -1.577 -3.602 0.180  C1  VEJ 24 
VEJ C   C19 C 0 1 N N N N N N 8.302  -4.475 20.633 -1.262 -5.089 0.350  C   VEJ 25 
VEJ C14 C20 C 0 1 Y N N N N N 8.987  -1.710 22.458 -1.625 -0.798 0.197  C14 VEJ 26 
VEJ C19 C21 C 0 1 Y N N N N N 9.023  -1.846 23.845 -2.436 -0.164 1.129  C19 VEJ 27 
VEJ C18 C22 C 0 1 Y N N N N N 10.236 -2.013 24.497 -3.592 0.470  0.718  C18 VEJ 28 
VEJ C23 C23 C 0 1 N N N N N N 12.987 -0.719 25.226 -5.130 2.649  -0.697 C23 VEJ 29 
VEJ C16 C24 C 0 1 Y N N N N N 11.385 -1.915 22.403 -3.137 -0.157 -1.550 C16 VEJ 30 
VEJ H1  H1  H 0 1 N N N N N N 7.630  1.519  23.538 3.091  0.409  1.136  H1  VEJ 31 
VEJ H2  H2  H 0 1 N N N N N N 9.500  3.408  22.506 4.398  -1.323 -0.671 H2  VEJ 32 
VEJ H3  H3  H 0 1 N N N N N N 9.080  3.164  24.235 3.792  0.083  -1.580 H3  VEJ 33 
VEJ H4  H4  H 0 1 N N N N N N 10.693 1.351  24.409 4.999  1.601  -0.035 H4  VEJ 34 
VEJ H5  H5  H 0 1 N N N N N N 11.061 1.474  22.655 5.604  0.195  0.874  H5  VEJ 35 
VEJ H6  H6  H 0 1 N N N N N N 12.827 2.484  23.927 6.747  -0.631 -1.166 H6  VEJ 36 
VEJ H7  H7  H 0 1 N N N N N N 11.655 3.512  24.820 6.142  0.775  -2.075 H7  VEJ 37 
VEJ H8  H8  H 0 1 N N N N N N 13.369 5.412  22.130 9.505  1.745  -1.071 H8  VEJ 38 
VEJ H9  H9  H 0 1 N N N N N N 13.477 5.088  23.894 9.047  0.098  -1.569 H9  VEJ 39 
VEJ H10 H10 H 0 1 N N N N N N 14.068 3.865  22.718 8.442  1.504  -2.478 H10 VEJ 40 
VEJ H11 H11 H 0 1 N N N N N N 8.169  -0.718 18.985 -0.327 0.942  -0.849 H11 VEJ 41 
VEJ H12 H12 H 0 1 N N N N N N 5.013  1.263  21.019 0.812  0.982  3.266  H12 VEJ 42 
VEJ H13 H13 H 0 1 N N N N N N 10.163 -1.678 20.664 -1.348 -1.280 -1.873 H13 VEJ 43 
VEJ H14 H14 H 0 1 N N N N N N 14.901 -2.294 24.170 -5.412 -0.035 -2.842 H14 VEJ 44 
VEJ H15 H15 H 0 1 N N N N N N 13.847 -3.238 23.063 -6.272 1.523  -2.902 H15 VEJ 45 
VEJ H16 H16 H 0 1 N N N N N N 14.005 -1.460 22.855 -4.501 1.476  -3.077 H16 VEJ 46 
VEJ H17 H17 H 0 1 N N N N N N 11.959 -3.059 26.279 -6.300 0.630  0.712  H17 VEJ 47 
VEJ H18 H18 H 0 1 N N N N N N 12.717 -4.161 25.080 -7.322 1.029  -0.690 H18 VEJ 48 
VEJ H19 H19 H 0 1 N N N N N N 13.748 -3.146 26.144 -6.463 -0.529 -0.629 H19 VEJ 49 
VEJ H20 H20 H 0 1 N N N N N N 6.597  0.194  22.251 0.998  -1.015 2.064  H20 VEJ 50 
VEJ H21 H21 H 0 1 N N N N N N 4.115  1.973  18.824 0.128  3.370  3.359  H21 VEJ 51 
VEJ H22 H22 H 0 1 N N N N N N 5.317  1.332  16.787 -0.747 4.451  1.327  H22 VEJ 52 
VEJ H23 H23 H 0 1 N N N N N N 6.406  -4.528 21.649 -2.420 -3.333 0.817  H23 VEJ 53 
VEJ H24 H24 H 0 1 N N N N N N 7.782  -3.964 22.657 -1.829 -3.400 -0.861 H24 VEJ 54 
VEJ H25 H25 H 0 1 N N N N N N 8.539  -5.517 20.893 -0.419 -5.357 -0.287 H25 VEJ 55 
VEJ H26 H26 H 0 1 N N N N N N 7.850  -4.441 19.631 -1.010 -5.291 1.391  H26 VEJ 56 
VEJ H27 H27 H 0 1 N N N N N N 9.225  -3.877 20.639 -2.133 -5.680 0.067  H27 VEJ 57 
VEJ H28 H28 H 0 1 N N N N N N 8.105  -1.821 24.413 -2.164 -0.167 2.174  H28 VEJ 58 
VEJ H29 H29 H 0 1 N N N N N N 10.250 -2.131 25.570 -4.224 0.963  1.442  H29 VEJ 59 
VEJ H30 H30 H 0 1 N N N N N N 12.152 -0.527 25.916 -4.273 3.103  -1.194 H30 VEJ 60 
VEJ H31 H31 H 0 1 N N N N N N 13.931 -0.740 25.790 -6.043 3.149  -1.019 H31 VEJ 61 
VEJ H32 H32 H 0 1 N N N N N N 13.029 0.079  24.470 -5.021 2.751  0.382  H32 VEJ 62 
VEJ H33 H33 H 0 1 N N N N N N 12.302 -1.947 21.834 -3.413 -0.152 -2.594 H33 VEJ 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 
VEJ C11 N2  DOUB Y N 1  
VEJ C11 C12 SING Y N 2  
VEJ N2  C10 SING Y N 3  
VEJ C12 C13 DOUB Y N 4  
VEJ C10 C9  DOUB Y N 5  
VEJ C13 C9  SING Y N 6  
VEJ C9  C3  SING N N 7  
VEJ C   C1  SING N N 8  
VEJ O1  C4  DOUB N N 9  
VEJ O   C2  DOUB N N 10 
VEJ C2  C1  SING N N 11 
VEJ C2  N   SING N N 12 
VEJ C3  N   SING N N 13 
VEJ C3  C4  SING N N 14 
VEJ C15 C16 DOUB Y N 15 
VEJ C15 C14 SING Y N 16 
VEJ N   C14 SING N N 17 
VEJ C4  N1  SING N N 18 
VEJ C16 C17 SING Y N 19 
VEJ C14 C19 DOUB Y N 20 
VEJ O2  C8  SING N N 21 
VEJ O2  C7  SING N N 22 
VEJ N1  C5  SING N N 23 
VEJ C5  C6  SING N N 24 
VEJ C6  C7  SING N N 25 
VEJ C21 C20 SING N N 26 
VEJ C17 C18 DOUB Y N 27 
VEJ C17 C20 SING N N 28 
VEJ C19 C18 SING Y N 29 
VEJ C20 C23 SING N N 30 
VEJ C20 C22 SING N N 31 
VEJ N1  H1  SING N N 32 
VEJ C5  H2  SING N N 33 
VEJ C5  H3  SING N N 34 
VEJ C6  H4  SING N N 35 
VEJ C6  H5  SING N N 36 
VEJ C7  H6  SING N N 37 
VEJ C7  H7  SING N N 38 
VEJ C8  H8  SING N N 39 
VEJ C8  H9  SING N N 40 
VEJ C8  H10 SING N N 41 
VEJ C10 H11 SING N N 42 
VEJ C13 H12 SING N N 43 
VEJ C15 H13 SING N N 44 
VEJ C21 H14 SING N N 45 
VEJ C21 H15 SING N N 46 
VEJ C21 H16 SING N N 47 
VEJ C22 H17 SING N N 48 
VEJ C22 H18 SING N N 49 
VEJ C22 H19 SING N N 50 
VEJ C3  H20 SING N N 51 
VEJ C12 H21 SING N N 52 
VEJ C11 H22 SING N N 53 
VEJ C1  H23 SING N N 54 
VEJ C1  H24 SING N N 55 
VEJ C   H25 SING N N 56 
VEJ C   H26 SING N N 57 
VEJ C   H27 SING N N 58 
VEJ C19 H28 SING N N 59 
VEJ C18 H29 SING N N 60 
VEJ C23 H30 SING N N 61 
VEJ C23 H31 SING N N 62 
VEJ C23 H32 SING N N 63 
VEJ C16 H33 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 
VEJ SMILES           ACDLabs              12.01 "N(CCCOC)C(=O)C(N(c1ccc(cc1)C(C)(C)C)C(CC)=O)c2cnccc2"                                                                                                              
VEJ InChI            InChI                1.03  "InChI=1S/C24H33N3O3/c1-6-21(28)27(20-12-10-19(11-13-20)24(2,3)4)22(18-9-7-14-25-17-18)23(29)26-15-8-16-30-5/h7,9-14,17,22H,6,8,15-16H2,1-5H3,(H,26,29)/t22-/m1/s1" 
VEJ InChIKey         InChI                1.03  BWBBQIUIWNQPIO-JOCHJYFZSA-N                                                                                                                                         
VEJ SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N([C@@H](C(=O)NCCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C"                                                                                                           
VEJ SMILES           CACTVS               3.385 "CCC(=O)N([CH](C(=O)NCCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C"                                                                                                             
VEJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NCCCOC"                                                                                                            
VEJ SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCCCOC"                                                                                                                
# 
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 
VEJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide"                    
VEJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(3-methoxypropylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]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 
VEJ "Create component" 2020-08-05 RCSB 
VEJ "Initial release"  2020-12-02 RCSB 
VEJ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            VEJ 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
