data_A1L61
# 
_chem_comp.id                                    A1L61 
_chem_comp.name                                  "8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5,9-bis(oxidanyl)pyrano[3,2-b]xanthen-6-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        408.444 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L61 
_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        6KJZ 
_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 
A1L61 CAB C1  C 0 1 N N N N N N -24.837 -8.056 -32.234 5.438  -2.664 -0.143 CAB A1L61 1  
A1L61 CAR C2  C 0 1 N N N N N N -25.956 -7.220 -31.686 4.212  -2.719 0.731  CAR A1L61 2  
A1L61 CAC C3  C 0 1 N N N N N N -26.742 -6.473 -32.723 4.221  -3.546 1.991  CAC A1L61 3  
A1L61 CAK C4  C 0 1 N N N N N N -26.220 -7.144 -30.389 3.138  -2.048 0.395  CAK A1L61 4  
A1L61 CAN C5  C 0 1 N N N N N N -27.304 -6.351 -29.711 3.169  -1.119 -0.791 CAN A1L61 5  
A1L61 CAW C6  C 0 1 Y N N N N N -27.580 -6.859 -28.311 2.704  0.251  -0.369 CAW A1L61 6  
A1L61 CBC C7  C 0 1 Y N N N N N -26.995 -6.282 -27.129 1.341  0.544  -0.317 CBC A1L61 7  
A1L61 CAY C8  C 0 1 N N N N N N -26.114 -5.060 -27.125 0.331  -0.478 -0.660 CAY A1L61 8  
A1L61 OAF O1  O 0 1 N N N N N N -25.842 -4.439 -28.148 0.629  -1.521 -1.213 OAF A1L61 9  
A1L61 CBB C9  C 0 1 Y N N N N N -25.599 -4.624 -25.802 -1.060 -0.158 -0.291 CBB A1L61 10 
A1L61 CAT C10 C 0 1 Y N N N N N -24.729 -3.508 -25.663 -2.054 -1.143 -0.315 CAT A1L61 11 
A1L61 OAH O2  O 0 1 N N N N N N -24.345 -2.781 -26.759 -1.755 -2.412 -0.691 OAH A1L61 12 
A1L61 CAV C11 C 0 1 Y N N N N N -24.246 -3.140 -24.390 -3.353 -0.803 0.052  CAV A1L61 13 
A1L61 CAI C12 C 0 1 N N N N N N -23.300 -2.056 -24.178 -4.440 -1.805 0.048  CAI A1L61 14 
A1L61 CAJ C13 C 0 1 N N N N N N -22.779 -1.849 -22.973 -5.697 -1.364 0.079  CAJ A1L61 15 
A1L61 CBD C14 C 0 1 N N N N N N -23.052 -2.762 -21.811 -5.975 0.116  0.103  CBD A1L61 16 
A1L61 CAD C15 C 0 1 N N N N N N -23.233 -1.982 -20.517 -7.304 0.367  0.819  CAD A1L61 17 
A1L61 CAE C16 C 0 1 N N N N N N -21.964 -3.814 -21.678 -6.069 0.635  -1.333 CAE A1L61 18 
A1L61 OAP O3  O 0 1 N N N N N N -24.300 -3.510 -22.003 -4.933 0.811  0.788  OAP A1L61 19 
A1L61 CAU C17 C 0 1 Y N N N N N -24.655 -3.890 -23.271 -3.656 0.514  0.436  CAU A1L61 20 
A1L61 CAM C18 C 0 1 Y N N N N N -25.491 -4.986 -23.386 -2.670 1.482  0.453  CAM A1L61 21 
A1L61 CBA C19 C 0 1 Y N N N N N -25.951 -5.334 -24.644 -1.367 1.162  0.090  CBA A1L61 22 
A1L61 OAQ O4  O 0 1 N N N N N N -26.769 -6.447 -24.690 -0.417 2.119  0.100  OAQ A1L61 23 
A1L61 CAZ C20 C 0 1 Y N N N N N -27.274 -6.912 -25.895 0.898  1.820  0.068  CAZ A1L61 24 
A1L61 CAL C21 C 0 1 Y N N N N N -28.061 -8.042 -25.792 1.837  2.786  0.409  CAL A1L61 25 
A1L61 CAS C22 C 0 1 Y N N N N N -28.618 -8.581 -26.936 3.187  2.490  0.360  CAS A1L61 26 
A1L61 OAG O5  O 0 1 N N N N N N -29.348 -9.723 -26.834 4.097  3.441  0.696  OAG A1L61 27 
A1L61 CAX C23 C 0 1 Y N N N N N -28.394 -7.984 -28.173 3.624  1.220  -0.026 CAX A1L61 28 
A1L61 OAO O6  O 0 1 N N N N N N -29.011 -8.514 -29.287 4.955  0.942  -0.069 OAO A1L61 29 
A1L61 CAA C24 C 0 1 N N N N N N -30.428 -8.369 -29.324 5.631  1.198  -1.302 CAA A1L61 30 
A1L61 H1  H1  H 0 1 N N N N N N -24.319 -8.564 -31.407 6.029  -1.785 0.115  H1  A1L61 31 
A1L61 H2  H2  H 0 1 N N N N N N -25.245 -8.806 -32.927 6.036  -3.562 0.012  H2  A1L61 32 
A1L61 H3  H3  H 0 1 N N N N N N -24.126 -7.410 -32.770 5.137  -2.605 -1.189 H3  A1L61 33 
A1L61 H4  H4  H 0 1 N N N N N N -27.536 -5.891 -32.233 4.564  -2.933 2.825  H4  A1L61 34 
A1L61 H5  H5  H 0 1 N N N N N N -26.073 -5.792 -33.270 3.213  -3.907 2.196  H5  A1L61 35 
A1L61 H6  H6  H 0 1 N N N N N N -27.193 -7.188 -33.427 4.892  -4.395 1.863  H6  A1L61 36 
A1L61 H7  H7  H 0 1 N N N N N N -25.579 -7.722 -29.740 2.229  -2.161 0.968  H7  A1L61 37 
A1L61 H8  H8  H 0 1 N N N N N N -26.991 -5.298 -29.653 4.188  -1.055 -1.175 H8  A1L61 38 
A1L61 H9  H9  H 0 1 N N N N N N -28.226 -6.427 -30.306 2.511  -1.502 -1.571 H9  A1L61 39 
A1L61 H10 H10 H 0 1 N N N N N N -24.749 -3.145 -27.538 -1.486 -2.985 0.040  H10 A1L61 40 
A1L61 H11 H11 H 0 1 N N N N N N -23.020 -1.417 -25.002 -4.222 -2.862 0.020  H11 A1L61 41 
A1L61 H12 H12 H 0 1 N N N N N N -22.136 -0.994 -22.824 -6.516 -2.068 0.086  H12 A1L61 42 
A1L61 H13 H13 H 0 1 N N N N N N -23.430 -2.681 -19.691 -7.244 -0.010 1.840  H13 A1L61 43 
A1L61 H14 H14 H 0 1 N N N N N N -22.318 -1.411 -20.302 -7.509 1.438  0.839  H14 A1L61 44 
A1L61 H15 H15 H 0 1 N N N N N N -24.081 -1.290 -20.622 -8.106 -0.146 0.288  H15 A1L61 45 
A1L61 H16 H16 H 0 1 N N N N N N -22.188 -4.467 -20.822 -6.877 0.120  -1.853 H16 A1L61 46 
A1L61 H17 H17 H 0 1 N N N N N N -21.922 -4.416 -22.598 -6.271 1.706  -1.319 H17 A1L61 47 
A1L61 H18 H18 H 0 1 N N N N N N -20.994 -3.320 -21.518 -5.128 0.449  -1.849 H18 A1L61 48 
A1L61 H19 H19 H 0 1 N N N N N N -25.778 -5.556 -22.515 -2.913 2.492  0.750  H19 A1L61 49 
A1L61 H20 H20 H 0 1 N N N N N N -28.239 -8.499 -24.830 1.512  3.769  0.714  H20 A1L61 50 
A1L61 H21 H21 H 0 1 N N N N N N -29.398 -9.987 -25.923 4.332  3.447  1.634  H21 A1L61 51 
A1L61 H22 H22 H 0 1 N N N N N N -30.819 -8.822 -30.247 5.181  0.600  -2.095 H22 A1L61 52 
A1L61 H23 H23 H 0 1 N N N N N N -30.871 -8.873 -28.452 5.545  2.256  -1.551 H23 A1L61 53 
A1L61 H24 H24 H 0 1 N N N N N N -30.688 -7.300 -29.301 6.684  0.933  -1.201 H24 A1L61 54 
# 
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 
A1L61 CAC CAR SING N N 1  
A1L61 CAB CAR SING N N 2  
A1L61 CAR CAK DOUB N N 3  
A1L61 CAK CAN SING N N 4  
A1L61 CAN CAW SING N N 5  
A1L61 CAA OAO SING N N 6  
A1L61 OAO CAX SING N N 7  
A1L61 CAW CAX DOUB Y N 8  
A1L61 CAW CBC SING Y N 9  
A1L61 CAX CAS SING Y N 10 
A1L61 OAF CAY DOUB N N 11 
A1L61 CBC CAY SING N N 12 
A1L61 CBC CAZ DOUB Y N 13 
A1L61 CAY CBB SING N N 14 
A1L61 CAS OAG SING N N 15 
A1L61 CAS CAL DOUB Y N 16 
A1L61 OAH CAT SING N N 17 
A1L61 CAZ CAL SING Y N 18 
A1L61 CAZ OAQ SING N N 19 
A1L61 CBB CAT DOUB Y N 20 
A1L61 CBB CBA SING Y N 21 
A1L61 CAT CAV SING Y N 22 
A1L61 OAQ CBA SING N N 23 
A1L61 CBA CAM DOUB Y N 24 
A1L61 CAV CAI SING N N 25 
A1L61 CAV CAU DOUB Y N 26 
A1L61 CAI CAJ DOUB N N 27 
A1L61 CAM CAU SING Y N 28 
A1L61 CAU OAP SING N N 29 
A1L61 CAJ CBD SING N N 30 
A1L61 OAP CBD SING N N 31 
A1L61 CBD CAE SING N N 32 
A1L61 CBD CAD SING N N 33 
A1L61 CAB H1  SING N N 34 
A1L61 CAB H2  SING N N 35 
A1L61 CAB H3  SING N N 36 
A1L61 CAC H4  SING N N 37 
A1L61 CAC H5  SING N N 38 
A1L61 CAC H6  SING N N 39 
A1L61 CAK H7  SING N N 40 
A1L61 CAN H8  SING N N 41 
A1L61 CAN H9  SING N N 42 
A1L61 OAH H10 SING N N 43 
A1L61 CAI H11 SING N N 44 
A1L61 CAJ H12 SING N N 45 
A1L61 CAD H13 SING N N 46 
A1L61 CAD H14 SING N N 47 
A1L61 CAD H15 SING N N 48 
A1L61 CAE H16 SING N N 49 
A1L61 CAE H17 SING N N 50 
A1L61 CAE H18 SING N N 51 
A1L61 CAM H19 SING N N 52 
A1L61 CAL H20 SING N N 53 
A1L61 OAG H21 SING N N 54 
A1L61 CAA H22 SING N N 55 
A1L61 CAA H23 SING N N 56 
A1L61 CAA H24 SING N N 57 
# 
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 
A1L61 InChI            InChI                1.06  "InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3" 
A1L61 InChIKey         InChI                1.06  HQWHKELJHUFLGD-UHFFFAOYSA-N                                                                                                                
A1L61 SMILES_CANONICAL CACTVS               3.385 "COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(O)c3C(=O)c2c1CC=C(C)C"                                                                                    
A1L61 SMILES           CACTVS               3.385 "COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(O)c3C(=O)c2c1CC=C(C)C"                                                                                    
A1L61 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)O)C=CC(O4)(C)C)C"                                                                                  
A1L61 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)O)C=CC(O4)(C)C)C"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L61 
_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        "8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5,9-bis(oxidanyl)pyrano[3,2-b]xanthen-6-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 
A1L61 "Create component" 2024-12-19 PDBJ 
A1L61 "Initial release"  2025-01-22 RCSB 
# 
