data_A1L9D
# 
_chem_comp.id                                    A1L9D 
_chem_comp.name                                  "4-ethoxy-~{N}-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxidanylidene-2-pyrrol-1-yl-ethyl)naphthalen-1-yl]benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H31 N3 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-30 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        633.734 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L9D 
_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        9UO8 
_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 
A1L9D C10 C1  C 0 1 Y N N N N N 38.989 2.860  44.416 -2.648 1.634  -0.866 C10 A1L9D 1  
A1L9D C15 C2  C 0 1 Y N N N N N 40.781 1.398  41.740 -3.156 -1.572 -1.020 C15 A1L9D 2  
A1L9D C16 C3  C 0 1 Y N N N N N 40.906 2.144  40.566 -1.792 -1.795 -1.047 C16 A1L9D 3  
A1L9D C01 C4  C 0 1 Y N N N N N 37.397 4.508  45.336 -1.337 2.892  0.766  C01 A1L9D 4  
A1L9D C02 C5  C 0 1 Y N N N N N 37.697 3.176  44.960 -2.574 2.337  0.355  C02 A1L9D 5  
A1L9D C03 C6  C 0 1 Y N N N N N 36.695 2.196  45.147 -3.706 2.497  1.171  C03 A1L9D 6  
A1L9D C04 C7  C 0 1 Y N N N N N 35.466 2.474  45.676 -3.600 3.182  2.343  C04 A1L9D 7  
A1L9D C05 C8  C 0 1 Y N N N N N 35.162 3.807  46.048 -2.384 3.727  2.748  C05 A1L9D 8  
A1L9D C06 C9  C 0 1 Y N N N N N 36.123 4.770  45.871 -1.266 3.591  1.982  C06 A1L9D 9  
A1L9D C07 C10 C 0 1 Y N N N N N 38.373 5.577  45.180 -0.199 2.731  -0.051 C07 A1L9D 10 
A1L9D C08 C11 C 0 1 Y N N N N N 39.596 5.242  44.636 -0.303 2.039  -1.237 C08 A1L9D 11 
A1L9D C09 C12 C 0 1 Y N N N N N 39.858 3.875  44.276 -1.519 1.494  -1.642 C09 A1L9D 12 
A1L9D C17 C13 C 0 1 Y N N N N N 42.104 2.459  39.948 -1.227 -2.733 -0.204 C17 A1L9D 13 
A1L9D C18 C14 C 0 1 Y N N N N N 43.346 2.033  40.461 -2.031 -3.451 0.670  C18 A1L9D 14 
A1L9D C19 C15 C 0 1 Y N N N N N 43.281 1.275  41.667 -3.399 -3.225 0.695  C19 A1L9D 15 
A1L9D C20 C16 C 0 1 Y N N N N N 42.047 0.977  42.258 -3.959 -2.286 -0.150 C20 A1L9D 16 
A1L9D C22 C17 C 0 1 N N N N N N 45.700 1.529  40.094 -2.366 -5.076 2.372  C22 A1L9D 17 
A1L9D C23 C18 C 0 1 N N N N N N 46.912 1.993  39.253 -1.568 -6.067 3.223  C23 A1L9D 18 
A1L9D C28 C19 C 0 1 Y N N N N N 38.438 8.528  43.421 2.269  1.100  1.487  C28 A1L9D 19 
A1L9D C29 C20 C 0 1 Y N N N N N 38.582 7.898  42.157 1.404  0.057  1.762  C29 A1L9D 20 
A1L9D C30 C21 C 0 1 Y N N N N N 39.549 8.287  41.196 1.807  -1.249 1.558  C30 A1L9D 21 
A1L9D C31 C22 C 0 1 Y N N N N N 40.452 9.358  41.479 3.080  -1.513 1.076  C31 A1L9D 22 
A1L9D C32 C23 C 0 1 Y N N N N N 40.320 9.971  42.714 3.946  -0.465 0.800  C32 A1L9D 23 
A1L9D C33 C24 C 0 1 Y N N N N N 39.363 9.566  43.620 3.539  0.839  1.006  C33 A1L9D 24 
A1L9D C35 C25 C 0 1 N N N N N N 41.620 9.016  39.386 4.804  -2.993 0.376  C35 A1L9D 25 
A1L9D C36 C26 C 0 1 N N N N N N 42.679 9.766  38.555 5.071  -4.491 0.214  C36 A1L9D 26 
A1L9D C37 C27 C 0 1 N N N N N N 40.707 6.241  44.409 0.915  1.870  -2.109 C37 A1L9D 27 
A1L9D C38 C28 C 0 1 N N N N N N 41.472 6.110  42.999 1.704  0.674  -1.643 C38 A1L9D 28 
A1L9D C41 C29 C 0 1 Y N N N N N 43.577 7.054  41.797 3.647  -0.734 -1.956 C41 A1L9D 29 
A1L9D C42 C30 C 0 1 Y N N N N N 44.581 7.952  42.144 4.682  -0.751 -2.817 C42 A1L9D 30 
A1L9D C43 C31 C 0 1 Y N N N N N 44.329 8.415  43.469 4.516  0.334  -3.705 C43 A1L9D 31 
A1L9D C44 C32 C 0 1 Y N N N N N 43.187 7.803  43.910 3.385  0.976  -3.356 C44 A1L9D 32 
A1L9D N11 N1  N 0 1 N N N N N N 39.279 1.563  44.053 -3.860 1.076  -1.283 N11 A1L9D 33 
A1L9D N24 N2  N 0 1 N N N N N N 37.944 6.867  45.591 1.029  3.273  0.340  N24 A1L9D 34 
A1L9D N39 N3  N 0 1 Y N N N N N 42.673 6.938  42.918 2.841  0.327  -2.279 N39 A1L9D 35 
A1L9D O13 O1  O 0 1 N N N N N N 38.176 1.682  41.817 -2.977 -0.224 -3.186 O13 A1L9D 36 
A1L9D O14 O2  O 0 1 N N N N N N 39.146 -0.374 42.646 -5.237 -0.732 -2.246 O14 A1L9D 37 
A1L9D O21 O3  O 0 1 N N N N N N 44.530 2.333  39.871 -1.478 -4.375 1.499  O21 A1L9D 38 
A1L9D O26 O4  O 0 1 N N N N N N 36.115 7.502  43.983 0.725  2.718  2.726  O26 A1L9D 39 
A1L9D O27 O5  O 0 1 N N N N N N 36.941 9.152  45.503 2.933  3.536  1.888  O27 A1L9D 40 
A1L9D O34 O6  O 0 1 N N N N N N 41.408 9.767  40.591 3.479  -2.796 0.874  O34 A1L9D 41 
A1L9D O40 O7  O 0 1 N N N N N N 41.111 5.422  42.093 1.317  0.025  -0.700 O40 A1L9D 42 
A1L9D S12 S1  S 0 1 N N N N N N 39.242 1.022  42.495 -3.871 -0.370 -2.091 S12 A1L9D 43 
A1L9D S25 S2  S 0 1 N N N N N N 37.251 8.070  44.640 1.749  2.764  1.742  S25 A1L9D 44 
A1L9D H1  H1  H 0 1 N N N N N N 39.998 2.503  40.105 -1.167 -1.237 -1.728 H1  A1L9D 45 
A1L9D H2  H2  H 0 1 N N N N N N 36.911 1.178  44.858 -4.655 2.080  0.869  H2  A1L9D 46 
A1L9D H3  H3  H 0 1 N N N N N N 34.737 1.689  45.809 -4.472 3.304  2.968  H3  A1L9D 47 
A1L9D H4  H4  H 0 1 N N N N N N 34.196 4.059  46.461 -2.327 4.266  3.682  H4  A1L9D 48 
A1L9D H5  H5  H 0 1 N N N N N N 35.888 5.784  46.158 -0.330 4.018  2.308  H5  A1L9D 49 
A1L9D H6  H6  H 0 1 N N N N N N 40.828 3.646  43.861 -1.577 0.955  -2.576 H6  A1L9D 50 
A1L9D H7  H7  H 0 1 N N N N N N 42.087 3.050  39.044 -0.162 -2.908 -0.226 H7  A1L9D 51 
A1L9D H8  H8  H 0 1 N N N N N N 44.193 0.927  42.129 -4.027 -3.783 1.374  H8  A1L9D 52 
A1L9D H9  H9  H 0 1 N N N N N N 42.051 0.391  43.165 -5.023 -2.107 -0.128 H9  A1L9D 53 
A1L9D H10 H10 H 0 1 N N N N N N 45.467 0.487  39.830 -3.104 -5.618 1.781  H10 A1L9D 54 
A1L9D H11 H11 H 0 1 N N N N N N 45.968 1.586  41.159 -2.874 -4.365 3.023  H11 A1L9D 55 
A1L9D H12 H12 H 0 1 N N N N N N 47.775 1.344  39.464 -0.830 -5.525 3.815  H12 A1L9D 56 
A1L9D H13 H13 H 0 1 N N N N N N 46.661 1.933  38.184 -2.245 -6.602 3.889  H13 A1L9D 57 
A1L9D H14 H14 H 0 1 N N N N N N 47.162 3.032  39.513 -1.061 -6.778 2.572  H14 A1L9D 58 
A1L9D H15 H15 H 0 1 N N N N N N 37.920 7.080  41.915 0.412  0.263  2.138  H15 A1L9D 59 
A1L9D H16 H16 H 0 1 N N N N N N 39.603 7.773  40.248 1.131  -2.063 1.773  H16 A1L9D 60 
A1L9D H17 H17 H 0 1 N N N N N N 40.982 10.784 42.973 4.939  -0.668 0.425  H17 A1L9D 61 
A1L9D H18 H18 H 0 1 N N N N N N 39.321 10.091 44.563 4.211  1.656  0.788  H18 A1L9D 62 
A1L9D H19 H19 H 0 1 N N N N N N 40.680 8.942  38.819 5.523  -2.570 1.078  H19 A1L9D 63 
A1L9D H20 H20 H 0 1 N N N N N N 41.981 8.006  39.631 4.906  -2.500 -0.590 H20 A1L9D 64 
A1L9D H21 H21 H 0 1 N N N N N N 42.868 9.218  37.620 4.352  -4.914 -0.487 H21 A1L9D 65 
A1L9D H22 H22 H 0 1 N N N N N N 42.312 10.776 38.320 6.082  -4.641 -0.165 H22 A1L9D 66 
A1L9D H23 H23 H 0 1 N N N N N N 43.613 9.840  39.132 4.969  -4.985 1.181  H23 A1L9D 67 
A1L9D H24 H24 H 0 1 N N N N N N 41.449 6.113  45.211 0.603  1.720  -3.143 H24 A1L9D 68 
A1L9D H25 H25 H 0 1 N N N N N N 40.274 7.250  44.468 1.536  2.763  -2.043 H25 A1L9D 69 
A1L9D H26 H26 H 0 1 N N N N N N 43.489 6.534  40.854 3.479  -1.436 -1.153 H26 A1L9D 70 
A1L9D H27 H27 H 0 1 N N N N N N 45.409 8.248  41.517 5.492  -1.465 -2.826 H27 A1L9D 71 
A1L9D H28 H28 H 0 1 N N N N N N 44.930 9.120  44.024 5.176  0.600  -4.517 H28 A1L9D 72 
A1L9D H29 H29 H 0 1 N N N N N N 42.741 7.959  44.881 2.978  1.851  -3.841 H29 A1L9D 73 
A1L9D H30 H30 H 0 1 N N N N N N 38.635 0.988  44.557 -4.694 1.535  -1.099 H30 A1L9D 74 
A1L9D H31 H31 H 0 1 N N N N N N 38.758 7.292  45.987 1.459  3.947  -0.209 H31 A1L9D 75 
# 
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 
A1L9D C36 C35 SING N N 1  
A1L9D C23 C22 SING N N 2  
A1L9D C35 O34 SING N N 3  
A1L9D O21 C22 SING N N 4  
A1L9D O21 C18 SING N N 5  
A1L9D C17 C18 DOUB Y N 6  
A1L9D C17 C16 SING Y N 7  
A1L9D C18 C19 SING Y N 8  
A1L9D C16 C15 DOUB Y N 9  
A1L9D O34 C31 SING N N 10 
A1L9D C30 C31 DOUB Y N 11 
A1L9D C30 C29 SING Y N 12 
A1L9D C31 C32 SING Y N 13 
A1L9D C19 C20 DOUB Y N 14 
A1L9D C15 C20 SING Y N 15 
A1L9D C15 S12 SING N N 16 
A1L9D C41 C42 DOUB Y N 17 
A1L9D C41 N39 SING Y N 18 
A1L9D O13 S12 DOUB N N 19 
A1L9D O40 C38 DOUB N N 20 
A1L9D C42 C43 SING Y N 21 
A1L9D C29 C28 DOUB Y N 22 
A1L9D S12 O14 DOUB N N 23 
A1L9D S12 N11 SING N N 24 
A1L9D C32 C33 DOUB Y N 25 
A1L9D N39 C38 SING N N 26 
A1L9D N39 C44 SING Y N 27 
A1L9D C38 C37 SING N N 28 
A1L9D C28 C33 SING Y N 29 
A1L9D C28 S25 SING N N 30 
A1L9D C43 C44 DOUB Y N 31 
A1L9D O26 S25 DOUB N N 32 
A1L9D N11 C10 SING N N 33 
A1L9D C09 C10 DOUB Y N 34 
A1L9D C09 C08 SING Y N 35 
A1L9D C37 C08 SING N N 36 
A1L9D C10 C02 SING Y N 37 
A1L9D C08 C07 DOUB Y N 38 
A1L9D S25 O27 DOUB N N 39 
A1L9D S25 N24 SING N N 40 
A1L9D C02 C03 DOUB Y N 41 
A1L9D C02 C01 SING Y N 42 
A1L9D C03 C04 SING Y N 43 
A1L9D C07 C01 SING Y N 44 
A1L9D C07 N24 SING N N 45 
A1L9D C01 C06 DOUB Y N 46 
A1L9D C04 C05 DOUB Y N 47 
A1L9D C06 C05 SING Y N 48 
A1L9D C16 H1  SING N N 49 
A1L9D C03 H2  SING N N 50 
A1L9D C04 H3  SING N N 51 
A1L9D C05 H4  SING N N 52 
A1L9D C06 H5  SING N N 53 
A1L9D C09 H6  SING N N 54 
A1L9D C17 H7  SING N N 55 
A1L9D C19 H8  SING N N 56 
A1L9D C20 H9  SING N N 57 
A1L9D C22 H10 SING N N 58 
A1L9D C22 H11 SING N N 59 
A1L9D C23 H12 SING N N 60 
A1L9D C23 H13 SING N N 61 
A1L9D C23 H14 SING N N 62 
A1L9D C29 H15 SING N N 63 
A1L9D C30 H16 SING N N 64 
A1L9D C32 H17 SING N N 65 
A1L9D C33 H18 SING N N 66 
A1L9D C35 H19 SING N N 67 
A1L9D C35 H20 SING N N 68 
A1L9D C36 H21 SING N N 69 
A1L9D C36 H22 SING N N 70 
A1L9D C36 H23 SING N N 71 
A1L9D C37 H24 SING N N 72 
A1L9D C37 H25 SING N N 73 
A1L9D C41 H26 SING N N 74 
A1L9D C42 H27 SING N N 75 
A1L9D C43 H28 SING N N 76 
A1L9D C44 H29 SING N N 77 
A1L9D N11 H30 SING N N 78 
A1L9D N24 H31 SING N N 79 
# 
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 
A1L9D InChI            InChI                1.06  "InChI=1S/C32H31N3O7S2/c1-3-41-24-11-15-26(16-12-24)43(37,38)33-30-21-23(22-31(36)35-19-7-8-20-35)32(29-10-6-5-9-28(29)30)34-44(39,40)27-17-13-25(14-18-27)42-4-2/h5-21,33-34H,3-4,22H2,1-2H3" 
A1L9D InChIKey         InChI                1.06  KDYIBFKQLTXJDP-UHFFFAOYSA-N                                                                                                                                                                    
A1L9D SMILES_CANONICAL CACTVS               3.385 "CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(=O)n3cccc3)c(N[S](=O)(=O)c4ccc(OCC)cc4)c5ccccc25"                                                                                                            
A1L9D SMILES           CACTVS               3.385 "CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(=O)n3cccc3)c(N[S](=O)(=O)c4ccc(OCC)cc4)c5ccccc25"                                                                                                            
A1L9D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)n5cccc5"                                                                                                                
A1L9D SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)n5cccc5"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L9D 
_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        "4-ethoxy-~{N}-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxidanylidene-2-pyrrol-1-yl-ethyl)naphthalen-1-yl]benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L9D "Create component" 2025-04-30 PDBJ 
A1L9D "Initial release"  2025-09-17 RCSB 
# 
