data_A1ECD
# 
_chem_comp.id                                    A1ECD 
_chem_comp.name                                  "1-ethyl-3-[3-[4-[(5-methanoyl-4-methoxy-2-phenyl-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H32 N4 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-25 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        580.718 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ECD 
_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        9JLC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ECD C10  C1  C 0 1 Y N N N N N 153.681 136.355 175.890 3.068  -0.283 -0.572 C10  A1ECD 1  
A1ECD C13  C2  C 0 1 N N N N N N 154.721 135.171 179.689 3.981  -3.217 1.992  C13  A1ECD 2  
A1ECD C15  C3  C 0 1 N N N N N N 152.847 136.613 180.611 4.857  -5.553 2.140  C15  A1ECD 3  
A1ECD C17  C4  C 0 1 Y N N N N N 154.821 137.029 177.826 2.189  -1.929 0.779  C17  A1ECD 4  
A1ECD C20  C5  C 0 1 Y N N N N N 155.957 138.612 175.328 -0.310 -1.454 -1.000 C20  A1ECD 5  
A1ECD C21  C6  C 0 1 Y N N N N N 156.368 139.786 174.699 -1.579 -1.077 -1.392 C21  A1ECD 6  
A1ECD C22  C7  C 0 1 Y N N N N N 155.528 140.897 174.666 -1.955 0.253  -1.338 C22  A1ECD 7  
A1ECD C26  C8  C 0 1 Y N N N N N 155.869 145.105 173.464 -4.515 -1.698 -0.156 C26  A1ECD 8  
A1ECD C28  C9  C 0 1 Y N N N N N 156.098 146.694 175.241 -4.249 -3.956 0.618  C28  A1ECD 9  
A1ECD C01  C10 C 0 1 N N N N N N 152.373 137.411 168.973 4.802  5.587  2.322  C01  A1ECD 10 
A1ECD C02  C11 C 0 1 N N N N N N 152.752 138.443 170.033 5.108  4.259  1.626  C02  A1ECD 11 
A1ECD N03  N1  N 0 1 N N N N N N 152.890 137.784 171.362 4.004  3.912  0.728  N03  A1ECD 12 
A1ECD C04  C12 C 0 1 N N N N N N 154.087 136.954 171.684 4.054  2.776  0.004  C04  A1ECD 13 
A1ECD O05  O1  O 0 1 N N N N N N 154.942 136.822 170.868 5.016  2.039  0.098  O05  A1ECD 14 
A1ECD N06  N2  N 0 1 N N N N N N 154.231 136.289 173.016 3.039  2.457  -0.822 N06  A1ECD 15 
A1ECD S07  S1  S 0 1 N N N N N N 153.013 136.459 174.223 3.101  1.061  -1.711 S07  A1ECD 16 
A1ECD O08  O2  O 0 1 N N N N N N 152.268 137.722 174.074 4.381  1.034  -2.326 O08  A1ECD 17 
A1ECD O09  O3  O 0 1 N N N N N N 151.963 135.479 174.052 1.885  0.997  -2.443 O09  A1ECD 18 
A1ECD S11  S2  S 0 1 Y N N N N N 153.531 135.034 177.011 4.483  -1.031 0.156  S11  A1ECD 19 
A1ECD C12  C13 C 0 1 Y N N N N N 154.421 135.772 178.295 3.471  -2.155 1.053  C12  A1ECD 20 
A1ECD C14  C14 C 0 1 N N N N N N 154.267 136.103 180.825 4.223  -4.513 1.214  C14  A1ECD 21 
A1ECD C16  C15 C 0 1 N N N N N N 154.375 135.404 182.174 2.890  -5.046 0.685  C16  A1ECD 22 
A1ECD C18  C16 C 0 1 Y N N N N N 154.407 137.339 176.536 1.955  -0.892 -0.122 C18  A1ECD 23 
A1ECD C19  C17 C 0 1 Y N N N N N 154.744 138.544 175.922 0.592  -0.492 -0.549 C19  A1ECD 24 
A1ECD C23  C18 C 0 1 N N N N N N 156.080 142.190 173.944 -3.342 0.659  -1.767 C23  A1ECD 25 
A1ECD N24  N3  N 0 1 Y N N N N N 155.151 142.846 173.003 -4.206 0.766  -0.589 N24  A1ECD 26 
A1ECD C25  C19 C 0 1 Y N N N N N 155.086 144.152 172.789 -4.727 -0.263 0.129  C25  A1ECD 27 
A1ECD C27  C20 C 0 1 Y N N N N N 155.342 145.769 174.554 -4.447 -2.618 0.891  C27  A1ECD 28 
A1ECD C29  C21 C 0 1 Y N N N N N 157.407 146.948 174.839 -4.117 -4.386 -0.691 C29  A1ECD 29 
A1ECD C30  C22 C 0 1 Y N N N N N 157.939 146.274 173.759 -4.195 -3.480 -1.734 C30  A1ECD 30 
A1ECD C31  C23 C 0 1 Y N N N N N 157.178 145.348 173.073 -4.387 -2.139 -1.475 C31  A1ECD 31 
A1ECD N32  N4  N 0 1 Y N N N N N 154.142 144.419 171.864 -5.453 0.218  1.118  N32  A1ECD 32 
A1ECD C33  C24 C 0 1 Y N N N N N 153.615 143.257 171.477 -5.436 1.549  1.089  C33  A1ECD 33 
A1ECD O34  O4  O 0 1 N N N N N N 152.607 143.060 170.528 -6.073 2.376  1.955  O34  A1ECD 34 
A1ECD C35  C25 C 0 1 N N N N N N 151.306 143.176 171.065 -6.834 1.762  2.997  C35  A1ECD 35 
A1ECD C36  C26 C 0 1 Y N N N N N 154.257 142.249 172.186 -4.643 1.940  0.013  C36  A1ECD 36 
A1ECD C37  C27 C 0 1 N N N N N N 153.957 140.732 172.060 -4.352 3.255  -0.388 C37  A1ECD 37 
A1ECD O38  O5  O 0 1 N N N N N N 152.864 140.332 172.386 -4.812 4.195  0.230  O38  A1ECD 38 
A1ECD C39  C28 C 0 1 Y N N N N N 154.291 140.838 175.277 -1.064 1.212  -0.892 C39  A1ECD 39 
A1ECD C40  C29 C 0 1 Y N N N N N 153.882 139.666 175.905 0.209  0.847  -0.502 C40  A1ECD 40 
A1ECD H131 H1  H 0 0 N N N N N N 154.192 134.211 179.784 4.916  -2.885 2.444  H131 A1ECD 41 
A1ECD H132 H2  H 0 0 N N N N N N 155.804 135.003 179.778 3.243  -3.395 2.774  H132 A1ECD 42 
A1ECD H151 H3  H 0 0 N N N N N N 152.565 137.273 181.444 4.187  -5.751 2.977  H151 A1ECD 43 
A1ECD H153 H4  H 0 0 N N N N N N 152.797 137.174 179.666 5.029  -6.476 1.586  H153 A1ECD 44 
A1ECD H152 H5  H 0 0 N N N N N N 152.154 135.760 180.568 5.807  -5.173 2.517  H152 A1ECD 45 
A1ECD H171 H6  H 0 0 N N N N N N 155.409 137.709 178.424 1.390  -2.505 1.222  H171 A1ECD 46 
A1ECD H201 H7  H 0 0 N N N N N N 156.611 137.752 175.341 -0.019 -2.493 -1.038 H201 A1ECD 47 
A1ECD H211 H8  H 0 0 N N N N N N 157.342 139.835 174.235 -2.279 -1.821 -1.742 H211 A1ECD 48 
A1ECD H281 H9  H 0 0 N N N N N N 155.678 147.219 176.086 -4.196 -4.669 1.427  H281 A1ECD 49 
A1ECD H011 H10 H 0 0 N N N N N N 152.274 137.907 167.996 3.881  5.491  2.897  H011 A1ECD 50 
A1ECD H013 H11 H 0 0 N N N N N N 153.156 136.641 168.915 5.624  5.844  2.990  H013 A1ECD 51 
A1ECD H012 H12 H 0 0 N N N N N N 151.416 136.941 169.244 4.683  6.370  1.573  H012 A1ECD 52 
A1ECD H022 H13 H 0 0 N N N N N N 153.708 138.912 169.758 6.029  4.354  1.050  H022 A1ECD 53 
A1ECD H021 H14 H 0 0 N N N N N N 151.968 139.213 170.088 5.227  3.475  2.374  H021 A1ECD 54 
A1ECD H031 H15 H 0 0 N N N N N N 152.171 137.900 172.047 3.236  4.501  0.653  H031 A1ECD 55 
A1ECD H061 H16 H 0 0 N N N N N N 155.044 135.739 173.208 2.271  3.046  -0.896 H061 A1ECD 56 
A1ECD H141 H17 H 0 0 N N N N N N 154.942 136.972 180.837 4.893  -4.314 0.378  H141 A1ECD 57 
A1ECD H162 H18 H 0 0 N N N N N N 154.046 136.088 182.970 2.438  -4.305 0.026  H162 A1ECD 58 
A1ECD H163 H19 H 0 0 N N N N N N 153.737 134.508 182.174 3.062  -5.969 0.131  H163 A1ECD 59 
A1ECD H161 H20 H 0 0 N N N N N N 155.420 135.111 182.352 2.220  -5.244 1.522  H161 A1ECD 60 
A1ECD H232 H21 H 0 0 N N N N N N 156.982 141.904 173.384 -3.298 1.623  -2.274 H232 A1ECD 61 
A1ECD H231 H22 H 0 0 N N N N N N 156.347 142.922 174.720 -3.746 -0.091 -2.447 H231 A1ECD 62 
A1ECD H271 H23 H 0 0 N N N N N N 154.330 145.562 174.870 -4.549 -2.284 1.913  H271 A1ECD 63 
A1ECD H291 H24 H 0 0 N N N N N N 158.005 147.672 175.372 -3.962 -5.434 -0.899 H291 A1ECD 64 
A1ECD H301 H25 H 0 0 N N N N N N 158.955 146.471 173.449 -4.091 -3.822 -2.753 H301 A1ECD 65 
A1ECD H311 H26 H 0 0 N N N N N N 157.601 144.814 172.234 -4.439 -1.432 -2.290 H311 A1ECD 66 
A1ECD H351 H27 H 0 0 N N N N N N 150.564 143.011 170.270 -7.290 2.534  3.616  H351 A1ECD 67 
A1ECD H352 H28 H 0 0 N N N N N N 151.168 142.425 171.857 -7.614 1.140  2.558  H352 A1ECD 68 
A1ECD H353 H29 H 0 0 N N N N N N 151.172 144.183 171.487 -6.178 1.144  3.610  H353 A1ECD 69 
A1ECD H371 H30 H 0 0 N N N N N N 154.707 140.049 171.690 -3.719 3.430  -1.246 H371 A1ECD 70 
A1ECD H391 H31 H 0 0 N N N N N N 153.642 141.701 175.267 -1.363 2.249  -0.852 H391 A1ECD 71 
A1ECD H401 H32 H 0 0 N N N N N N 152.912 139.613 176.377 0.904  1.597  -0.154 H401 A1ECD 72 
# 
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 
A1ECD C01 C02  SING N N 1  
A1ECD C02 N03  SING N N 2  
A1ECD O34 C35  SING N N 3  
A1ECD O34 C33  SING N N 4  
A1ECD O05 C04  DOUB N N 5  
A1ECD N03 C04  SING N N 6  
A1ECD C33 N32  SING Y N 7  
A1ECD C33 C36  DOUB Y N 8  
A1ECD C04 N06  SING N N 9  
A1ECD N32 C25  DOUB Y N 10 
A1ECD C37 C36  SING N N 11 
A1ECD C37 O38  DOUB N N 12 
A1ECD C36 N24  SING Y N 13 
A1ECD C25 N24  SING Y N 14 
A1ECD C25 C26  SING N N 15 
A1ECD N24 C23  SING N N 16 
A1ECD N06 S07  SING N N 17 
A1ECD C31 C26  DOUB Y N 18 
A1ECD C31 C30  SING Y N 19 
A1ECD C26 C27  SING Y N 20 
A1ECD C30 C29  DOUB Y N 21 
A1ECD C23 C22  SING N N 22 
A1ECD O09 S07  DOUB N N 23 
A1ECD O08 S07  DOUB N N 24 
A1ECD S07 C10  SING N N 25 
A1ECD C27 C28  DOUB Y N 26 
A1ECD C22 C21  DOUB Y N 27 
A1ECD C22 C39  SING Y N 28 
A1ECD C21 C20  SING Y N 29 
A1ECD C29 C28  SING Y N 30 
A1ECD C39 C40  DOUB Y N 31 
A1ECD C20 C19  DOUB Y N 32 
A1ECD C10 C18  DOUB Y N 33 
A1ECD C10 S11  SING Y N 34 
A1ECD C40 C19  SING Y N 35 
A1ECD C19 C18  SING N N 36 
A1ECD C18 C17  SING Y N 37 
A1ECD S11 C12  SING Y N 38 
A1ECD C17 C12  DOUB Y N 39 
A1ECD C12 C13  SING N N 40 
A1ECD C13 C14  SING N N 41 
A1ECD C15 C14  SING N N 42 
A1ECD C14 C16  SING N N 43 
A1ECD C13 H131 SING N N 44 
A1ECD C13 H132 SING N N 45 
A1ECD C15 H151 SING N N 46 
A1ECD C15 H153 SING N N 47 
A1ECD C15 H152 SING N N 48 
A1ECD C17 H171 SING N N 49 
A1ECD C20 H201 SING N N 50 
A1ECD C21 H211 SING N N 51 
A1ECD C28 H281 SING N N 52 
A1ECD C01 H011 SING N N 53 
A1ECD C01 H013 SING N N 54 
A1ECD C01 H012 SING N N 55 
A1ECD C02 H022 SING N N 56 
A1ECD C02 H021 SING N N 57 
A1ECD N03 H031 SING N N 58 
A1ECD N06 H061 SING N N 59 
A1ECD C14 H141 SING N N 60 
A1ECD C16 H162 SING N N 61 
A1ECD C16 H163 SING N N 62 
A1ECD C16 H161 SING N N 63 
A1ECD C23 H232 SING N N 64 
A1ECD C23 H231 SING N N 65 
A1ECD C27 H271 SING N N 66 
A1ECD C29 H291 SING N N 67 
A1ECD C30 H301 SING N N 68 
A1ECD C31 H311 SING N N 69 
A1ECD C35 H351 SING N N 70 
A1ECD C35 H352 SING N N 71 
A1ECD C35 H353 SING N N 72 
A1ECD C37 H371 SING N N 73 
A1ECD C39 H391 SING N N 74 
A1ECD C40 H401 SING N N 75 
# 
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 
A1ECD InChI            InChI                1.06  "InChI=1S/C29H32N4O5S2/c1-5-30-29(35)32-40(36,37)28-24(16-23(39-28)15-19(2)3)21-13-11-20(12-14-21)17-33-25(18-34)27(38-4)31-26(33)22-9-7-6-8-10-22/h6-14,16,18-19H,5,15,17H2,1-4H3,(H2,30,32,35)" 
A1ECD InChIKey         InChI                1.06  QTOZBSNPDCWHPV-UHFFFAOYSA-N                                                                                                                                                                       
A1ECD SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)N[S](=O)(=O)c1sc(CC(C)C)cc1c2ccc(Cn3c(C=O)c(OC)nc3c4ccccc4)cc2"                                                                                                                          
A1ECD SMILES           CACTVS               3.385 "CCNC(=O)N[S](=O)(=O)c1sc(CC(C)C)cc1c2ccc(Cn3c(C=O)c(OC)nc3c4ccccc4)cc2"                                                                                                                          
A1ECD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC(=O)NS(=O)(=O)c1c(cc(s1)CC(C)C)c2ccc(cc2)Cn3c(c(nc3c4ccccc4)OC)C=O"                                                                                                                          
A1ECD SMILES           "OpenEye OEToolkits" 2.0.7 "CCNC(=O)NS(=O)(=O)c1c(cc(s1)CC(C)C)c2ccc(cc2)Cn3c(c(nc3c4ccccc4)OC)C=O"                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1ECD 
_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        "1-ethyl-3-[3-[4-[(5-methanoyl-4-methoxy-2-phenyl-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ECD "Create component" 2024-09-25 PDBC 
A1ECD "Initial release"  2025-09-24 RCSB 
# 
