data_A1EL6
# 
_chem_comp.id                                    A1EL6 
_chem_comp.name                                  "[(1~{S})-1-[1,4-dimethoxy-8-nitroso-5-(oxidanylamino)naphthalen-2-yl]-2,2-dimethyl-but-3-enyl] furan-2-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-17 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        440.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EL6 
_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        9K07 
_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 
A1EL6 C10  C1  C 0 1 N N N N N N 131.646 138.196 171.955 -1.420 -2.007 -1.438 C10  A1EL6 1  
A1EL6 C11  C2  C 0 1 N N N N N N 132.180 137.408 173.158 -1.064 -0.954 -2.489 C11  A1EL6 2  
A1EL6 C12  C3  C 0 1 N N N N N N 132.165 139.627 172.057 -2.872 -2.450 -1.631 C12  A1EL6 3  
A1EL6 C13  C4  C 0 1 N N N N N N 132.296 137.572 170.729 -0.508 -3.197 -1.590 C13  A1EL6 4  
A1EL6 C14  C5  C 0 1 N N N N N N 132.789 138.223 169.678 0.343  -3.247 -2.585 C14  A1EL6 5  
A1EL6 C15  C6  C 0 1 Y N N N N N 129.291 137.476 173.140 0.152  -0.879 0.113  C15  A1EL6 6  
A1EL6 C16  C7  C 0 1 Y N N N N N 128.660 138.164 174.181 0.446  0.408  -0.305 C16  A1EL6 7  
A1EL6 C18  C8  C 0 1 N N N N N N 129.794 140.145 174.729 -1.184 2.110  0.014  C18  A1EL6 8  
A1EL6 C19  C9  C 0 1 Y N N N N N 127.999 137.553 175.318 1.742  0.904  -0.159 C19  A1EL6 9  
A1EL6 C20  C10 C 0 1 Y N N N N N 127.976 136.122 175.398 2.746  0.090  0.413  C20  A1EL6 10 
A1EL6 C23  C11 C 0 1 N N N N N N 129.848 133.341 174.416 2.974  -3.320 1.780  C23  A1EL6 11 
A1EL6 C24  C12 C 0 1 Y N N N N N 129.231 136.063 173.270 1.132  -1.681 0.674  C24  A1EL6 12 
A1EL6 C26  C13 C 0 1 Y N N N N N 126.738 136.252 177.487 4.363  1.898  0.138  C26  A1EL6 13 
A1EL6 C27  C14 C 0 1 Y N N N N N 126.759 137.647 177.411 3.427  2.713  -0.417 C27  A1EL6 14 
A1EL6 C28  C15 C 0 1 Y N N N N N 127.367 138.322 176.365 2.095  2.267  -0.591 C28  A1EL6 15 
A1EL6 C02  C16 C 0 1 N N N N N N 129.261 139.884 170.359 -3.408 -0.652 0.652  C02  A1EL6 16 
A1EL6 C03  C17 C 0 1 Y N N N N N 128.077 140.677 169.870 -4.416 0.389  0.863  C03  A1EL6 17 
A1EL6 C04  C18 C 0 1 Y N N N N N 127.816 141.056 168.565 -5.670 0.200  1.373  C04  A1EL6 18 
A1EL6 C05  C19 C 0 1 Y N N N N N 126.587 141.793 168.560 -6.288 1.459  1.400  C05  A1EL6 19 
A1EL6 C06  C20 C 0 1 Y N N N N N 126.185 141.810 169.874 -5.397 2.351  0.912  C06  A1EL6 20 
A1EL6 C09  C21 C 0 1 N N S N N N 130.011 138.127 171.895 -1.250 -1.410 -0.040 C09  A1EL6 21 
A1EL6 C21  C22 C 0 1 Y N N N N N 128.621 135.423 174.327 2.424  -1.213 0.829  C21  A1EL6 22 
A1EL6 C25  C23 C 0 1 Y N N N N N 127.322 135.454 176.522 4.057  0.602  0.556  C25  A1EL6 23 
A1EL6 N29  N1  N 0 1 N N N N N N 127.295 139.753 176.445 1.184  3.060  -1.130 N29  A1EL6 24 
A1EL6 N31  N2  N 0 1 N N N N N N 127.295 134.044 176.610 5.037  -0.183 1.110  N31  A1EL6 25 
A1EL6 O01  O1  O 0 1 N N N N N N 130.085 139.588 169.505 -3.658 -1.808 0.934  O01  A1EL6 26 
A1EL6 O07  O2  O 0 1 Y N N N N N 127.074 141.142 170.670 -4.269 1.703  0.595  O07  A1EL6 27 
A1EL6 O08  O3  O 0 1 N N N N N N 129.502 139.461 171.634 -2.201 -0.328 0.143  O08  A1EL6 28 
A1EL6 O17  O4  O 0 1 N N N N N N 128.659 139.533 174.141 -0.524 1.186  -0.854 O17  A1EL6 29 
A1EL6 O22  O5  O 0 1 N N N N N N 128.623 134.047 174.362 3.376  -2.008 1.380  O22  A1EL6 30 
A1EL6 O30  O6  O 0 1 N N N N N N 126.962 140.524 175.390 1.489  4.185  -1.483 O30  A1EL6 31 
A1EL6 O32  O7  O 0 1 N N N N N N 126.969 133.468 177.808 6.396  0.045  0.785  O32  A1EL6 32 
A1EL6 H113 H1  H 0 0 N N N N N N 131.745 137.812 174.084 -1.724 -0.093 -2.379 H113 A1EL6 33 
A1EL6 H112 H2  H 0 0 N N N N N N 131.902 136.349 173.055 -0.030 -0.639 -2.352 H112 A1EL6 34 
A1EL6 H111 H3  H 0 0 N N N N N N 133.276 137.498 173.198 -1.186 -1.379 -3.485 H111 A1EL6 35 
A1EL6 H122 H4  H 0 0 N N N N N N 131.718 140.118 172.934 -2.993 -2.875 -2.627 H122 A1EL6 36 
A1EL6 H121 H5  H 0 0 N N N N N N 133.260 139.613 172.163 -3.126 -3.200 -0.882 H121 A1EL6 37 
A1EL6 H123 H6  H 0 0 N N N N N N 131.891 140.182 171.148 -3.532 -1.589 -1.520 H123 A1EL6 38 
A1EL6 HC13 H7  H 0 0 N N N N N N 132.364 136.494 170.710 -0.556 -4.009 -0.880 HC13 A1EL6 39 
A1EL6 H142 H8  H 0 0 N N N N N N 133.230 137.673 168.860 0.390  -2.435 -3.296 H142 A1EL6 40 
A1EL6 H141 H9  H 0 0 N N N N N N 132.748 139.302 169.643 0.996  -4.100 -2.695 H141 A1EL6 41 
A1EL6 H181 H10 H 0 0 N N N N N N 129.704 141.238 174.650 -0.479 2.881  0.327  H181 A1EL6 42 
A1EL6 H183 H11 H 0 0 N N N N N N 129.857 139.859 175.789 -2.017 2.573  -0.515 H183 A1EL6 43 
A1EL6 H182 H12 H 0 0 N N N N N N 130.702 139.813 174.205 -1.558 1.582  0.890  H182 A1EL6 44 
A1EL6 H233 H13 H 0 0 N N N N N N 129.648 132.260 174.438 2.185  -3.247 2.528  H233 A1EL6 45 
A1EL6 H232 H14 H 0 0 N N N N N N 130.451 133.585 173.529 2.603  -3.866 0.912  H232 A1EL6 46 
A1EL6 H231 H15 H 0 0 N N N N N N 130.398 133.630 175.324 3.829  -3.849 2.203  H231 A1EL6 47 
A1EL6 HC24 H16 H 0 0 N N N N N N 129.687 135.458 172.500 0.884  -2.683 0.994  HC24 A1EL6 48 
A1EL6 HC26 H17 H 0 0 N N N N N N 126.249 135.782 178.328 5.372  2.263  0.259  HC26 A1EL6 49 
A1EL6 HC27 H18 H 0 0 N N N N N N 126.285 138.219 178.195 3.703  3.709  -0.728 HC27 A1EL6 50 
A1EL6 HC04 H19 H 0 0 N N N N N N 128.429 140.836 167.704 -6.101 -0.737 1.694  HC04 A1EL6 51 
A1EL6 HC05 H20 H 0 0 N N N N N N 126.087 142.237 167.712 -7.288 1.676  1.746  HC05 A1EL6 52 
A1EL6 HC06 H21 H 0 0 N N N N N N 125.285 142.288 170.231 -5.565 3.411  0.800  HC06 A1EL6 53 
A1EL6 HC09 H22 H 0 0 N N N N N N 129.768 137.495 171.028 -1.430 -2.182 0.709  HC09 A1EL6 54 
A1EL6 HN31 H24 H 0 0 N N N N N N 126.631 133.719 175.937 4.798  -0.895 1.725  HN31 A1EL6 55 
A1EL6 HO32 H26 H 0 0 N N N N N N 126.990 132.522 177.721 7.012  -0.557 1.224  HO32 A1EL6 56 
# 
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 
A1EL6 C05 C04  SING Y N 1  
A1EL6 C05 C06  DOUB Y N 2  
A1EL6 C04 C03  DOUB Y N 3  
A1EL6 O01 C02  DOUB N N 4  
A1EL6 C14 C13  DOUB N N 5  
A1EL6 C03 C02  SING N N 6  
A1EL6 C03 O07  SING Y N 7  
A1EL6 C06 O07  SING Y N 8  
A1EL6 C02 O08  SING N N 9  
A1EL6 C13 C10  SING N N 10 
A1EL6 O08 C09  SING N N 11 
A1EL6 C09 C10  SING N N 12 
A1EL6 C09 C15  SING N N 13 
A1EL6 C10 C12  SING N N 14 
A1EL6 C10 C11  SING N N 15 
A1EL6 C15 C24  SING Y N 16 
A1EL6 C15 C16  DOUB Y N 17 
A1EL6 C24 C21  DOUB Y N 18 
A1EL6 O17 C16  SING N N 19 
A1EL6 O17 C18  SING N N 20 
A1EL6 C16 C19  SING Y N 21 
A1EL6 C21 O22  SING N N 22 
A1EL6 C21 C20  SING Y N 23 
A1EL6 O22 C23  SING N N 24 
A1EL6 C19 C20  SING Y N 25 
A1EL6 C19 C28  DOUB Y N 26 
A1EL6 O30 N29  DOUB N N 27 
A1EL6 C20 C25  DOUB Y N 28 
A1EL6 C28 N29  SING N N 29 
A1EL6 C28 C27  SING Y N 30 
A1EL6 C25 N31  SING N N 31 
A1EL6 C25 C26  SING Y N 32 
A1EL6 N31 O32  SING N N 33 
A1EL6 C27 C26  DOUB Y N 34 
A1EL6 C11 H113 SING N N 35 
A1EL6 C11 H112 SING N N 36 
A1EL6 C11 H111 SING N N 37 
A1EL6 C12 H122 SING N N 38 
A1EL6 C12 H121 SING N N 39 
A1EL6 C12 H123 SING N N 40 
A1EL6 C13 HC13 SING N N 41 
A1EL6 C14 H142 SING N N 42 
A1EL6 C14 H141 SING N N 43 
A1EL6 C18 H181 SING N N 44 
A1EL6 C18 H183 SING N N 45 
A1EL6 C18 H182 SING N N 46 
A1EL6 C23 H233 SING N N 47 
A1EL6 C23 H232 SING N N 48 
A1EL6 C23 H231 SING N N 49 
A1EL6 C24 HC24 SING N N 50 
A1EL6 C26 HC26 SING N N 51 
A1EL6 C27 HC27 SING N N 52 
A1EL6 C04 HC04 SING N N 53 
A1EL6 C05 HC05 SING N N 54 
A1EL6 C06 HC06 SING N N 55 
A1EL6 C09 HC09 SING N N 56 
A1EL6 N31 HN31 SING N N 57 
A1EL6 O32 HO32 SING N N 58 
# 
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 
A1EL6 InChI            InChI                1.06  "InChI=1S/C23H24N2O7/c1-6-23(2,3)21(32-22(26)16-8-7-11-31-16)13-12-17(29-4)18-14(24-27)9-10-15(25-28)19(18)20(13)30-5/h6-12,21,24,27H,1H2,2-5H3/t21-/m1/s1" 
A1EL6 InChIKey         InChI                1.06  WUXGQZUWKGBOKK-OAQYLSRUSA-N                                                                                                                                 
A1EL6 SMILES_CANONICAL CACTVS               3.385 "COc1cc([C@@H](OC(=O)c2occc2)C(C)(C)C=C)c(OC)c3c(ccc(NO)c13)N=O"                                                                                            
A1EL6 SMILES           CACTVS               3.385 "COc1cc([CH](OC(=O)c2occc2)C(C)(C)C=C)c(OC)c3c(ccc(NO)c13)N=O"                                                                                              
A1EL6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C=C)[C@@H](c1cc(c2c(ccc(c2c1OC)N=O)NO)OC)OC(=O)c3ccco3"                                                                                              
A1EL6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C=C)C(c1cc(c2c(ccc(c2c1OC)N=O)NO)OC)OC(=O)c3ccco3"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EL6 
_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~{S})-1-[1,4-dimethoxy-8-nitroso-5-(oxidanylamino)naphthalen-2-yl]-2,2-dimethyl-but-3-enyl] furan-2-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 
A1EL6 "Create component" 2025-02-17 PDBC 
A1EL6 "Initial release"  2025-08-27 RCSB 
# 
