data_A1L4S
# 
_chem_comp.id                                    A1L4S 
_chem_comp.name                                  "1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-propoxy-quinoxalin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-03 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        370.399 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L4S 
_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        9JS2 
_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 
A1L4S C10 C1  C 0 1 N N N N N N -1.794 -1.203 88.495 -3.565 0.437  0.041  C10 A1L4S 1  
A1L4S C13 C2  C 0 1 N N N N N N -3.152 -4.134 86.640 -1.908 3.835  0.379  C13 A1L4S 2  
A1L4S C17 C3  C 0 1 N N N N N N 4.219  -4.744 87.604 4.517  -0.766 0.990  C17 A1L4S 3  
A1L4S C20 C4  C 0 1 N N N N N N 6.411  -5.442 85.755 5.370  0.963  -1.143 C20 A1L4S 4  
A1L4S C21 C5  C 0 1 N N N N N N 5.248  -4.519 85.390 4.066  0.201  -1.229 C21 A1L4S 5  
A1L4S C26 C6  C 0 1 N N N N N N -1.217 -0.903 91.310 -6.400 -1.894 -0.227 C26 A1L4S 6  
A1L4S C01 C7  C 0 1 Y N N N N N 1.625  -3.326 86.279 1.118  -0.207 0.076  C01 A1L4S 7  
A1L4S C02 C8  C 0 1 Y N N N N N 0.765  -4.275 85.723 1.316  1.175  0.200  C02 A1L4S 8  
A1L4S C03 C9  C 0 1 Y N N N N N -0.568 -4.206 86.046 0.250  2.024  0.257  C03 A1L4S 9  
A1L4S C04 C10 C 0 1 Y N N N N N -1.002 -3.194 86.881 -1.050 1.527  0.190  C04 A1L4S 10 
A1L4S C05 C11 C 0 1 Y N N N N N -0.130 -2.261 87.395 -1.268 0.142  0.065  C05 A1L4S 11 
A1L4S C06 C12 C 0 1 Y N N N N N 1.196  -2.309 87.084 -0.171 -0.725 0.008  C06 A1L4S 12 
A1L4S C07 C13 C 0 1 N N N N N N 2.147  -1.255 87.655 -0.385 -2.210 -0.126 C07 A1L4S 13 
A1L4S N08 N1  N 0 1 N N N N N N -2.267 -3.126 87.196 -2.124 2.392  0.248  N08 A1L4S 14 
A1L4S C09 C14 C 0 1 N N N N N N -2.700 -2.151 87.996 -3.376 1.892  0.178  C09 A1L4S 15 
A1L4S N11 N2  N 0 1 N N N N N N -0.527 -1.291 88.180 -2.527 -0.355 -0.005 N11 A1L4S 16 
A1L4S O12 O1  O 0 1 N N N N N N -3.851 -2.098 88.270 -4.339 2.635  0.227  O12 A1L4S 17 
A1L4S C14 C15 C 0 1 N N N N N N 3.062  -3.297 85.894 2.281  -1.116 0.016  C14 A1L4S 18 
A1L4S O15 O2  O 0 1 N N N N N N 3.200  -2.501 85.017 2.113  -2.321 0.022  O15 A1L4S 19 
A1L4S C16 C16 C 0 1 N N N N N N 4.209  -4.146 86.426 3.643  -0.564 -0.051 C16 A1L4S 20 
A1L4S C18 C17 C 0 1 N N N N N N 5.470  -5.489 88.037 5.915  -0.219 0.988  C18 A1L4S 21 
A1L4S C19 C18 C 0 1 N N N N N N 6.005  -6.347 86.902 6.392  0.064  -0.435 C19 A1L4S 22 
A1L4S O22 O3  O 0 1 N N N N N N 3.264  -4.429 88.580 4.104  -1.474 2.052  O22 A1L4S 23 
A1L4S O23 O4  O 0 1 N N N N N N 5.145  -4.079 84.295 3.398  0.212  -2.242 O23 A1L4S 24 
A1L4S O24 O5  O 0 1 N N N N N N -2.137 -0.133 89.334 -4.814 -0.080 -0.030 O24 A1L4S 25 
A1L4S C25 C19 C 0 1 N N N N N N -1.116 0.163  90.228 -4.923 -1.499 -0.162 C25 A1L4S 26 
A1L4S C27 C20 C 0 1 N N N N N N -2.683 -1.203 91.617 -6.516 -3.413 -0.368 C27 A1L4S 27 
A1L4S H1  H1  H 0 1 N N N N N N -4.180 -3.953 86.988 -1.836 4.283  -0.612 H1  A1L4S 28 
A1L4S H2  H2  H 0 1 N N N N N N -3.123 -4.082 85.542 -2.743 4.280  0.920  H2  A1L4S 29 
A1L4S H3  H3  H 0 1 N N N N N N -2.824 -5.131 86.968 -0.983 4.016  0.927  H3  A1L4S 30 
A1L4S H5  H5  H 0 1 N N N N N N 6.679  -6.056 84.882 5.724  1.211  -2.143 H5  A1L4S 31 
A1L4S H6  H6  H 0 1 N N N N N N 7.278  -4.836 86.057 5.219  1.877  -0.567 H6  A1L4S 32 
A1L4S H7  H7  H 0 1 N N N N N N -0.723 -1.822 90.962 -6.902 -1.574 0.686  H7  A1L4S 33 
A1L4S H8  H8  H 0 1 N N N N N N -0.721 -0.543 92.223 -6.867 -1.413 -1.086 H8  A1L4S 34 
A1L4S H9  H9  H 0 1 N N N N N N 1.137  -5.041 85.059 2.320  1.570  0.253  H9  A1L4S 35 
A1L4S H10 H10 H 0 1 N N N N N N -1.266 -4.931 85.654 0.415  3.087  0.353  H10 A1L4S 36 
A1L4S H11 H11 H 0 1 N N N N N N 2.210  -0.403 86.962 -0.329 -2.676 0.858  H11 A1L4S 37 
A1L4S H12 H12 H 0 1 N N N N N N 1.768  -0.908 88.628 -1.366 -2.398 -0.562 H12 A1L4S 38 
A1L4S H13 H13 H 0 1 N N N N N N 3.146  -1.696 87.786 0.386  -2.631 -0.772 H13 A1L4S 39 
A1L4S H15 H15 H 0 1 N N N N N N 5.227  -6.134 88.894 5.938  0.707  1.564  H15 A1L4S 40 
A1L4S H16 H16 H 0 1 N N N N N N 6.240  -4.761 88.333 6.584  -0.944 1.451  H16 A1L4S 41 
A1L4S H17 H17 H 0 1 N N N N N N 5.223  -7.043 86.565 6.484  -0.878 -0.976 H17 A1L4S 42 
A1L4S H18 H18 H 0 1 N N N N N N 6.879  -6.917 87.250 7.360  0.565  -0.407 H18 A1L4S 43 
A1L4S H19 H19 H 0 1 N N N N N N 3.422  -4.951 89.358 3.180  -1.757 2.057  H19 A1L4S 44 
A1L4S H20 H20 H 0 1 N N N N N N -0.138 0.114  89.727 -4.456 -1.981 0.697  H20 A1L4S 45 
A1L4S H21 H21 H 0 1 N N N N N N -1.258 1.165  90.659 -4.421 -1.819 -1.075 H21 A1L4S 46 
A1L4S H22 H22 H 0 1 N N N N N N -2.744 -1.974 92.399 -6.048 -3.895 0.491  H22 A1L4S 47 
A1L4S H23 H23 H 0 1 N N N N N N -3.179 -0.286 91.967 -7.568 -3.694 -0.414 H23 A1L4S 48 
A1L4S H24 H24 H 0 1 N N N N N N -3.182 -1.565 90.706 -6.014 -3.733 -1.281 H24 A1L4S 49 
# 
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 
A1L4S O23 C21 DOUB N N 1  
A1L4S O15 C14 DOUB N N 2  
A1L4S C21 C20 SING N N 3  
A1L4S C21 C16 SING N N 4  
A1L4S C02 C03 DOUB Y N 5  
A1L4S C02 C01 SING Y N 6  
A1L4S C20 C19 SING N N 7  
A1L4S C14 C01 SING N N 8  
A1L4S C14 C16 SING N N 9  
A1L4S C03 C04 SING Y N 10 
A1L4S C01 C06 DOUB Y N 11 
A1L4S C16 C17 DOUB N N 12 
A1L4S C13 N08 SING N N 13 
A1L4S C04 N08 SING N N 14 
A1L4S C04 C05 DOUB Y N 15 
A1L4S C19 C18 SING N N 16 
A1L4S C06 C05 SING Y N 17 
A1L4S C06 C07 SING N N 18 
A1L4S N08 C09 SING N N 19 
A1L4S C05 N11 SING N N 20 
A1L4S C17 C18 SING N N 21 
A1L4S C17 O22 SING N N 22 
A1L4S C09 O12 DOUB N N 23 
A1L4S C09 C10 SING N N 24 
A1L4S N11 C10 DOUB N N 25 
A1L4S C10 O24 SING N N 26 
A1L4S O24 C25 SING N N 27 
A1L4S C25 C26 SING N N 28 
A1L4S C26 C27 SING N N 29 
A1L4S C13 H1  SING N N 30 
A1L4S C13 H2  SING N N 31 
A1L4S C13 H3  SING N N 32 
A1L4S C20 H5  SING N N 33 
A1L4S C20 H6  SING N N 34 
A1L4S C26 H7  SING N N 35 
A1L4S C26 H8  SING N N 36 
A1L4S C02 H9  SING N N 37 
A1L4S C03 H10 SING N N 38 
A1L4S C07 H11 SING N N 39 
A1L4S C07 H12 SING N N 40 
A1L4S C07 H13 SING N N 41 
A1L4S C18 H15 SING N N 42 
A1L4S C18 H16 SING N N 43 
A1L4S C19 H17 SING N N 44 
A1L4S C19 H18 SING N N 45 
A1L4S O22 H19 SING N N 46 
A1L4S C25 H20 SING N N 47 
A1L4S C25 H21 SING N N 48 
A1L4S C27 H22 SING N N 49 
A1L4S C27 H23 SING N N 50 
A1L4S C27 H24 SING N N 51 
# 
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 
A1L4S InChI            InChI                1.06  "InChI=1S/C20H22N2O5/c1-4-10-27-19-20(26)22(3)13-9-8-12(11(2)17(13)21-19)18(25)16-14(23)6-5-7-15(16)24/h8-9,23H,4-7,10H2,1-3H3" 
A1L4S InChIKey         InChI                1.06  GBDNDUJBQJBAOR-UHFFFAOYSA-N                                                                                                     
A1L4S SMILES_CANONICAL CACTVS               3.385 "CCCOC1=Nc2c(C)c(ccc2N(C)C1=O)C(=O)C3=C(O)CCCC3=O"                                                                              
A1L4S SMILES           CACTVS               3.385 "CCCOC1=Nc2c(C)c(ccc2N(C)C1=O)C(=O)C3=C(O)CCCC3=O"                                                                              
A1L4S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCOC1=Nc2c(c(ccc2N(C1=O)C)C(=O)C3=C(CCCC3=O)O)C"                                                                              
A1L4S SMILES           "OpenEye OEToolkits" 2.0.7 "CCCOC1=Nc2c(c(ccc2N(C1=O)C)C(=O)C3=C(CCCC3=O)O)C"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1L4S 
_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        "1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-propoxy-quinoxalin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L4S "Create component" 2024-10-03 PDBJ 
A1L4S "Initial release"  2025-10-08 RCSB 
# 
