data_TJQ
# 
_chem_comp.id                                    TJQ 
_chem_comp.name                                  "ethyl 5-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]-2,4-dimethyl-1~{H}-pyrrole-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-06 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        372.415 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TJQ 
_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        8C55 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_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 
TJQ C1  C1  C 0 1 Y N N N N N -24.356 11.129 -27.854 1.147  0.100  -0.288 C1  TJQ 1  
TJQ C2  C2  C 0 1 Y N N N N N -26.471 11.955 -28.013 3.293  0.288  0.301  C2  TJQ 2  
TJQ C3  C3  C 0 1 Y N N N N N -25.134 11.949 -28.616 2.358  -0.520 -0.386 C3  TJQ 3  
TJQ C12 C4  C 0 1 N N N N N N -20.703 10.432 -28.982 -1.984 -1.947 -0.895 C12 TJQ 4  
TJQ C15 C5  C 0 1 N N N N N N -17.124 5.839  -28.726 -6.199 2.214  -0.103 C15 TJQ 5  
TJQ C16 C6  C 0 1 Y N N N N N -18.784 8.883  -28.891 -3.633 -0.078 -1.116 C16 TJQ 6  
TJQ C17 C7  C 0 1 Y N N N N N -20.159 9.040  -28.668 -3.199 -1.192 -0.421 C17 TJQ 7  
TJQ C19 C8  C 0 1 Y N N N N N -20.383 6.731  -27.861 -4.993 -0.925 1.144  C19 TJQ 8  
TJQ C20 C9  C 0 1 N N N N N N -24.784 12.638 -29.917 2.645  -1.819 -1.094 C20 TJQ 9  
TJQ C22 C10 C 0 1 N N N N N N -27.311 10.930 -25.787 3.192  2.510  1.596  C22 TJQ 10 
TJQ C23 C11 C 0 1 Y N N N N N -20.947 7.992  -28.143 -3.878 -1.615 0.706  C23 TJQ 11 
TJQ C24 C12 C 0 1 N N N N N N -22.744 10.523 -30.448 -0.315 -1.923 1.017  C24 TJQ 12 
TJQ C25 C13 C 0 1 N N N N N N -28.885 13.582 -30.410 7.011  0.178  -0.232 C25 TJQ 13 
TJQ C26 C14 C 0 1 N N N N N N -22.940 9.054  -30.872 -0.856 -1.060 2.159  C26 TJQ 14 
TJQ C27 C15 C 0 1 N N N N N N -28.535 13.858 -31.887 7.847  0.780  -1.364 C27 TJQ 15 
TJQ N4  N1  N 0 1 Y N N N N N -25.078 10.793 -26.820 1.312  1.260  0.437  N4  TJQ 16 
TJQ C5  C16 C 0 1 Y N N N N N -26.294 11.281 -26.857 2.600  1.379  0.794  C5  TJQ 17 
TJQ C6  C17 C 0 1 N N N N N N -22.887 10.884 -27.956 -0.115 -0.384 -0.861 C6  TJQ 18 
TJQ C7  C18 C 0 1 N N N N N N -27.658 12.667 -28.553 4.731  0.020  0.460  C7  TJQ 19 
TJQ N8  N2  N 0 1 N N N N N N -22.165 10.577 -29.092 -0.785 -1.389 -0.264 N8  TJQ 20 
TJQ C9  C19 C 0 1 Y N N N N N -18.243 7.628  -28.605 -4.749 0.618  -0.683 C9  TJQ 21 
TJQ C10 C20 C 0 1 Y N N N N N -19.005 6.599  -28.092 -5.433 0.192  0.454  C10 TJQ 22 
TJQ O11 O1  O 0 1 N N N N N N -16.921 7.282  -28.760 -5.373 1.727  -1.177 O11 TJQ 23 
TJQ O13 O2  O 0 1 N N N N N N -22.336 10.892 -26.848 -0.555 0.123  -1.876 O13 TJQ 24 
TJQ O14 O3  O 0 1 N N N N N N -18.252 5.469  -27.877 -6.485 1.034  0.671  O14 TJQ 25 
TJQ O18 O4  O 0 1 N N N N N N -28.674 12.710 -27.886 5.128  -0.618 1.415  O18 TJQ 26 
TJQ O21 O5  O 0 1 N N N N N N -27.633 13.278 -29.746 5.608  0.481  -0.453 O21 TJQ 27 
TJQ H1  H1  H 0 1 N N N N N N -20.266 10.749 -29.941 -2.081 -2.998 -0.624 H1  TJQ 28 
TJQ H2  H2  H 0 1 N N N N N N -20.363 11.108 -28.183 -1.899 -1.857 -1.978 H2  TJQ 29 
TJQ H3  H3  H 0 1 N N N N N N -17.316 5.483  -29.749 -5.656 2.944  0.497  H3  TJQ 30 
TJQ H4  H4  H 0 1 N N N N N N -16.213 5.361  -28.336 -7.120 2.649  -0.492 H4  TJQ 31 
TJQ H5  H5  H 0 1 N N N N N N -18.174 9.692  -29.265 -3.101 0.250  -1.997 H5  TJQ 32 
TJQ H6  H6  H 0 1 N N N N N N -20.979 5.911  -27.488 -5.522 -1.258 2.026  H6  TJQ 33 
TJQ H7  H7  H 0 1 N N N N N N -24.409 13.651 -29.707 2.522  -2.647 -0.396 H7  TJQ 34 
TJQ H8  H8  H 0 1 N N N N N N -24.007 12.061 -30.440 1.953  -1.940 -1.927 H8  TJQ 35 
TJQ H9  H9  H 0 1 N N N N N N -25.681 12.703 -30.550 3.668  -1.809 -1.469 H9  TJQ 36 
TJQ H10 H10 H 0 1 N N N N N N -27.823 9.996  -26.060 3.527  3.297  0.921  H10 TJQ 37 
TJQ H11 H11 H 0 1 N N N N N N -26.798 10.799 -24.823 2.437  2.908  2.273  H11 TJQ 38 
TJQ H12 H12 H 0 1 N N N N N N -28.049 11.741 -25.702 4.040  2.141  2.174  H12 TJQ 39 
TJQ H13 H13 H 0 1 N N N N N N -21.997 8.159  -27.955 -3.536 -2.485 1.246  H13 TJQ 40 
TJQ H14 H14 H 0 1 N N N N N N -22.064 11.020 -31.156 0.774  -1.912 1.037  H14 TJQ 41 
TJQ H15 H15 H 0 1 N N N N N N -23.716 11.037 -30.451 -0.671 -2.947 1.136  H15 TJQ 42 
TJQ H16 H16 H 0 1 N N N N N N -29.351 14.469 -29.957 7.151  -0.902 -0.212 H16 TJQ 43 
TJQ H17 H17 H 0 1 N N N N N N -29.573 12.727 -30.335 7.329  0.604  0.720  H17 TJQ 44 
TJQ H18 H18 H 0 1 N N N N N N -23.372 9.018  -31.883 -0.507 -1.458 3.112  H18 TJQ 45 
TJQ H19 H19 H 0 1 N N N N N N -21.968 8.539  -30.870 -0.501 -0.036 2.040  H19 TJQ 46 
TJQ H20 H20 H 0 1 N N N N N N -23.620 8.556  -30.165 -1.946 -1.071 2.138  H20 TJQ 47 
TJQ H21 H21 H 0 1 N N N N N N -29.453 14.096 -32.444 7.530  0.354  -2.316 H21 TJQ 48 
TJQ H22 H22 H 0 1 N N N N N N -27.840 14.708 -31.946 7.708  1.860  -1.384 H22 TJQ 49 
TJQ H23 H23 H 0 1 N N N N N N -28.062 12.966 -32.324 8.900  0.552  -1.198 H23 TJQ 50 
TJQ H24 H24 H 0 1 N N N N N N -24.738 10.221 -26.074 0.608  1.891  0.655  H24 TJQ 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 
TJQ C27 C25 SING N N 1  
TJQ C26 C24 SING N N 2  
TJQ C24 N8  SING N N 3  
TJQ C25 O21 SING N N 4  
TJQ C20 C3  SING N N 5  
TJQ O21 C7  SING N N 6  
TJQ N8  C12 SING N N 7  
TJQ N8  C6  SING N N 8  
TJQ C12 C17 SING N N 9  
TJQ C16 C17 DOUB Y N 10 
TJQ C16 C9  SING Y N 11 
TJQ O11 C15 SING N N 12 
TJQ O11 C9  SING N N 13 
TJQ C15 O14 SING N N 14 
TJQ C17 C23 SING Y N 15 
TJQ C3  C2  SING Y N 16 
TJQ C3  C1  DOUB Y N 17 
TJQ C9  C10 DOUB Y N 18 
TJQ C7  C2  SING N N 19 
TJQ C7  O18 DOUB N N 20 
TJQ C23 C19 DOUB Y N 21 
TJQ C10 O14 SING N N 22 
TJQ C10 C19 SING Y N 23 
TJQ C2  C5  DOUB Y N 24 
TJQ C6  C1  SING N N 25 
TJQ C6  O13 DOUB N N 26 
TJQ C1  N4  SING Y N 27 
TJQ C5  N4  SING Y N 28 
TJQ C5  C22 SING N N 29 
TJQ C12 H1  SING N N 30 
TJQ C12 H2  SING N N 31 
TJQ C15 H3  SING N N 32 
TJQ C15 H4  SING N N 33 
TJQ C16 H5  SING N N 34 
TJQ C19 H6  SING N N 35 
TJQ C20 H7  SING N N 36 
TJQ C20 H8  SING N N 37 
TJQ C20 H9  SING N N 38 
TJQ C22 H10 SING N N 39 
TJQ C22 H11 SING N N 40 
TJQ C22 H12 SING N N 41 
TJQ C23 H13 SING N N 42 
TJQ C24 H14 SING N N 43 
TJQ C24 H15 SING N N 44 
TJQ C25 H16 SING N N 45 
TJQ C25 H17 SING N N 46 
TJQ C26 H18 SING N N 47 
TJQ C26 H19 SING N N 48 
TJQ C26 H20 SING N N 49 
TJQ C27 H21 SING N N 50 
TJQ C27 H22 SING N N 51 
TJQ C27 H23 SING N N 52 
TJQ N4  H24 SING N N 53 
# 
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 
TJQ InChI            InChI                1.06  "InChI=1S/C20H24N2O5/c1-5-22(10-14-7-8-15-16(9-14)27-11-26-15)19(23)18-12(3)17(13(4)21-18)20(24)25-6-2/h7-9,21H,5-6,10-11H2,1-4H3" 
TJQ InChIKey         InChI                1.06  MTVMTCROAUSHKU-UHFFFAOYSA-N                                                                                                        
TJQ SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N(CC)Cc2ccc3OCOc3c2"                                                                                 
TJQ SMILES           CACTVS               3.385 "CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N(CC)Cc2ccc3OCOc3c2"                                                                                 
TJQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(Cc1ccc2c(c1)OCO2)C(=O)c3c(c(c([nH]3)C)C(=O)OCC)C"                                                                             
TJQ SMILES           "OpenEye OEToolkits" 2.0.7 "CCN(Cc1ccc2c(c1)OCO2)C(=O)c3c(c(c([nH]3)C)C(=O)OCC)C"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           TJQ 
_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        "ethyl 5-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]-2,4-dimethyl-1~{H}-pyrrole-3-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 
TJQ "Create component" 2023-01-06 PDBE 
TJQ "Initial release"  2025-04-16 RCSB 
# 
