data_A1D6C
# 
_chem_comp.id                                    A1D6C 
_chem_comp.name                                  "9-[5-(3-chlorophenyl)furan-2-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2~{H}-xanthene-1,8-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H27 Cl O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-21 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        450.954 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6C 
_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        8Y73 
_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 
A1D6C C10  C1  C  0 1 N N N N N N 124.138 142.168 106.316 0.308  3.498  -0.764 C10  A1D6C 1  
A1D6C C13  C2  C  0 1 N N N N N N 122.034 137.041 107.546 -2.078 -1.007 0.361  C13  A1D6C 2  
A1D6C C17  C3  C  0 1 N N N N N N 120.912 135.901 110.094 -3.610 -2.853 -1.107 C17  A1D6C 3  
A1D6C C20  C4  C  0 1 N N N N N N 120.007 137.078 110.500 -4.041 -4.037 -1.975 C20  A1D6C 4  
A1D6C C21  C5  C  0 1 Y N N N N N 121.481 138.997 105.611 -0.180 -0.090 1.629  C21  A1D6C 5  
A1D6C C22  C6  C  0 1 Y N N N N N 121.363 139.333 104.268 0.267  -0.207 2.895  C22  A1D6C 6  
A1D6C C24  C7  C  0 1 Y N N N N N 119.843 140.431 105.496 1.990  -0.402 1.505  C24  A1D6C 7  
A1D6C C26  C8  C  0 1 Y N N N N N 118.737 141.261 106.105 3.348  -0.577 0.951  C26  A1D6C 8  
A1D6C C28  C9  C  0 1 Y N N N N N 117.494 141.631 108.096 4.822  -0.715 -0.942 C28  A1D6C 9  
A1D6C C01  C10 C  0 1 N N N N N N 122.299 138.184 106.581 -1.612 0.141  1.220  C01  A1D6C 10 
A1D6C C02  C11 C  0 1 N N N N N N 123.748 138.622 106.617 -1.710 1.436  0.454  C02  A1D6C 11 
A1D6C C03  C12 C  0 1 N N N N N N 124.061 139.061 108.024 -1.770 1.423  -0.890 C03  A1D6C 12 
A1D6C C04  C13 C  0 1 N N N N N N 124.236 140.572 108.206 -1.886 2.711  -1.670 C04  A1D6C 13 
A1D6C C05  C14 C  0 1 N N N N N N 125.086 141.216 107.080 -1.177 3.836  -0.914 C05  A1D6C 14 
A1D6C C06  C15 C  0 1 N N N N N N 125.671 140.218 106.050 -1.817 3.971  0.471  C06  A1D6C 15 
A1D6C C07  C16 C  0 1 N N N N N N 124.611 139.261 105.524 -1.735 2.644  1.177  C07  A1D6C 16 
A1D6C O08  O1  O  0 1 N N N N N N 124.503 139.053 104.365 -1.691 2.615  2.391  O08  A1D6C 17 
A1D6C C09  C17 C  0 1 N N N N N N 126.291 141.969 107.683 -1.330 5.149  -1.685 C09  A1D6C 18 
A1D6C O11  O2  O  0 1 N N N N N N 123.493 138.392 109.163 -1.724 0.264  -1.570 O11  A1D6C 19 
A1D6C C12  C18 C  0 1 N N N N N N 122.768 137.202 108.870 -2.105 -0.880 -0.978 C12  A1D6C 20 
A1D6C C14  C19 C  0 1 N N N N N N 120.866 136.061 107.465 -2.485 -2.197 0.993  C14  A1D6C 21 
A1D6C O15  O3  O  0 1 N N N N N N 120.340 135.852 106.426 -2.430 -2.280 2.204  O15  A1D6C 22 
A1D6C C16  C20 C  0 1 N N N N N N 120.398 135.360 108.745 -2.987 -3.370 0.194  C16  A1D6C 23 
A1D6C C18  C21 C  0 1 N N N N N N 122.376 136.371 110.102 -2.561 -2.025 -1.852 C18  A1D6C 24 
A1D6C C19  C22 C  0 1 N N N N N N 120.747 134.777 111.130 -4.825 -1.979 -0.790 C19  A1D6C 25 
A1D6C C23  C23 C  0 1 Y N N N N N 120.305 140.254 104.219 1.660  -0.407 2.824  C23  A1D6C 26 
A1D6C O25  O4  O  0 1 Y N N N N N 120.588 139.682 106.265 0.864  -0.208 0.792  O25  A1D6C 27 
A1D6C C27  C24 C  0 1 Y N N N N N 118.459 140.968 107.422 3.550  -0.550 -0.430 C27  A1D6C 28 
A1D6C C29  C25 C  0 1 Y N N N N N 116.760 142.627 107.464 5.896  -0.906 -0.088 C29  A1D6C 29 
A1D6C C30  C26 C  0 1 Y N N N N N 117.033 142.931 106.130 5.702  -0.927 1.282  C30  A1D6C 30 
A1D6C C31  C27 C  0 1 Y N N N N N 118.028 142.245 105.443 4.436  -0.764 1.806  C31  A1D6C 31 
A1D6C CL32 CL1 CL 0 0 N N N N N N 117.354 141.051 109.773 5.076  -0.682 -2.659 CL32 A1D6C 32 
A1D6C H103 H1  H  0 0 N N N N N N 123.702 142.894 107.018 0.809  4.299  -0.219 H103 A1D6C 33 
A1D6C H101 H2  H  0 0 N N N N N N 124.704 142.704 105.540 0.414  2.563  -0.214 H101 A1D6C 34 
A1D6C H102 H3  H  0 0 N N N N N N 123.333 141.584 105.846 0.758  3.393  -1.751 H102 A1D6C 35 
A1D6C H201 H5  H  0 0 N N N N N N 120.348 137.488 111.462 -3.175 -4.662 -2.194 H201 A1D6C 36 
A1D6C H202 H6  H  0 0 N N N N N N 120.056 137.861 109.729 -4.788 -4.626 -1.442 H202 A1D6C 37 
A1D6C H203 H7  H  0 0 N N N N N N 118.970 136.726 110.599 -4.468 -3.668 -2.908 H203 A1D6C 38 
A1D6C H221 H8  H  0 0 N N N N N N 121.955 138.966 103.443 -0.330 -0.156 3.793  H221 A1D6C 39 
A1D6C H011 H9  H  0 0 N N N N N N 122.533 137.462 105.785 -2.237 0.203  2.111  H011 A1D6C 40 
A1D6C H042 H12 H  0 0 N N N N N N 124.733 140.755 109.170 -1.424 2.584  -2.650 H042 A1D6C 41 
A1D6C H041 H13 H  0 0 N N N N N N 123.242 141.043 108.210 -2.938 2.965  -1.796 H041 A1D6C 42 
A1D6C H062 H14 H  0 0 N N N N N N 126.469 139.635 106.533 -1.282 4.725  1.049  H062 A1D6C 43 
A1D6C H061 H15 H  0 0 N N N N N N 126.091 140.784 105.205 -2.861 4.266  0.364  H061 A1D6C 44 
A1D6C H091 H16 H  0 0 N N N N N N 125.934 142.697 108.427 -0.880 5.044  -2.673 H091 A1D6C 45 
A1D6C H092 H17 H  0 0 N N N N N N 126.967 141.250 108.169 -2.388 5.387  -1.791 H092 A1D6C 46 
A1D6C H093 H18 H  0 0 N N N N N N 126.831 142.497 106.883 -0.830 5.950  -1.141 H093 A1D6C 47 
A1D6C H161 H20 H  0 0 N N N N N N 119.300 135.417 108.767 -3.740 -3.908 0.771  H161 A1D6C 48 
A1D6C H162 H21 H  0 0 N N N N N N 120.709 134.307 108.674 -2.157 -4.036 -0.038 H162 A1D6C 49 
A1D6C H182 H22 H  0 0 N N N N N N 123.025 135.484 110.142 -1.708 -2.656 -2.098 H182 A1D6C 50 
A1D6C H181 H23 H  0 0 N N N N N N 122.538 136.985 111.000 -2.996 -1.629 -2.770 H181 A1D6C 51 
A1D6C H191 H24 H  0 0 N N N N N N 121.104 135.126 112.110 -5.254 -1.603 -1.718 H191 A1D6C 52 
A1D6C H192 H25 H  0 0 N N N N N N 119.685 134.500 111.204 -5.570 -2.572 -0.259 H192 A1D6C 53 
A1D6C H193 H26 H  0 0 N N N N N N 121.333 133.901 110.817 -4.516 -1.141 -0.166 H193 A1D6C 54 
A1D6C H231 H27 H  0 0 N N N N N N 119.923 140.737 103.332 2.335  -0.540 3.657  H231 A1D6C 55 
A1D6C H271 H28 H  0 0 N N N N N N 119.022 140.195 107.924 2.714  -0.402 -1.097 H271 A1D6C 56 
A1D6C H291 H29 H  0 0 N N N N N N 115.987 143.159 107.999 6.889  -1.034 -0.492 H291 A1D6C 57 
A1D6C H301 H30 H  0 0 N N N N N N 116.468 143.703 105.629 6.543  -1.077 1.942  H301 A1D6C 58 
A1D6C H311 H31 H  0 0 N N N N N N 118.243 142.477 104.410 4.286  -0.781 2.875  H311 A1D6C 59 
# 
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 
A1D6C C23 C22  SING Y N 1  
A1D6C C23 C24  DOUB Y N 2  
A1D6C C22 C21  DOUB Y N 3  
A1D6C O08 C07  DOUB N N 4  
A1D6C C31 C26  DOUB Y N 5  
A1D6C C31 C30  SING Y N 6  
A1D6C C24 C26  SING N N 7  
A1D6C C24 O25  SING Y N 8  
A1D6C C07 C06  SING N N 9  
A1D6C C07 C02  SING N N 10 
A1D6C C21 O25  SING Y N 11 
A1D6C C21 C01  SING N N 12 
A1D6C C06 C05  SING N N 13 
A1D6C C26 C27  SING Y N 14 
A1D6C C30 C29  DOUB Y N 15 
A1D6C C10 C05  SING N N 16 
A1D6C O15 C14  DOUB N N 17 
A1D6C C01 C02  SING N N 18 
A1D6C C01 C13  SING N N 19 
A1D6C C02 C03  DOUB N N 20 
A1D6C C05 C09  SING N N 21 
A1D6C C05 C04  SING N N 22 
A1D6C C27 C28  DOUB Y N 23 
A1D6C C29 C28  SING Y N 24 
A1D6C C14 C13  SING N N 25 
A1D6C C14 C16  SING N N 26 
A1D6C C13 C12  DOUB N N 27 
A1D6C C03 C04  SING N N 28 
A1D6C C03 O11  SING N N 29 
A1D6C C28 CL32 SING N N 30 
A1D6C C16 C17  SING N N 31 
A1D6C C12 O11  SING N N 32 
A1D6C C12 C18  SING N N 33 
A1D6C C17 C18  SING N N 34 
A1D6C C17 C20  SING N N 35 
A1D6C C17 C19  SING N N 36 
A1D6C C10 H103 SING N N 37 
A1D6C C10 H101 SING N N 38 
A1D6C C10 H102 SING N N 39 
A1D6C C20 H201 SING N N 40 
A1D6C C20 H202 SING N N 41 
A1D6C C20 H203 SING N N 42 
A1D6C C22 H221 SING N N 43 
A1D6C C01 H011 SING N N 44 
A1D6C C04 H042 SING N N 45 
A1D6C C04 H041 SING N N 46 
A1D6C C06 H062 SING N N 47 
A1D6C C06 H061 SING N N 48 
A1D6C C09 H091 SING N N 49 
A1D6C C09 H092 SING N N 50 
A1D6C C09 H093 SING N N 51 
A1D6C C16 H161 SING N N 52 
A1D6C C16 H162 SING N N 53 
A1D6C C18 H182 SING N N 54 
A1D6C C18 H181 SING N N 55 
A1D6C C19 H191 SING N N 56 
A1D6C C19 H192 SING N N 57 
A1D6C C19 H193 SING N N 58 
A1D6C C23 H231 SING N N 59 
A1D6C C27 H271 SING N N 60 
A1D6C C29 H291 SING N N 61 
A1D6C C30 H301 SING N N 62 
A1D6C C31 H311 SING N N 63 
# 
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 
A1D6C InChI            InChI                1.06  "InChI=1S/C27H27ClO4/c1-26(2)11-17(29)23-21(13-26)32-22-14-27(3,4)12-18(30)24(22)25(23)20-9-8-19(31-20)15-6-5-7-16(28)10-15/h5-10,25H,11-14H2,1-4H3" 
A1D6C InChIKey         InChI                1.06  ZEPFMYCUUQVNAO-UHFFFAOYSA-N                                                                                                                          
A1D6C SMILES_CANONICAL CACTVS               3.385 "CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4oc(cc4)c5cccc(Cl)c5)C(=O)CC(C)(C)C3"                                                                                  
A1D6C SMILES           CACTVS               3.385 "CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4oc(cc4)c5cccc(Cl)c5)C(=O)CC(C)(C)C3"                                                                                  
A1D6C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CC2=C(C(C3=C(O2)CC(CC3=O)(C)C)c4ccc(o4)c5cccc(c5)Cl)C(=O)C1)C"                                                                                  
A1D6C SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CC2=C(C(C3=C(O2)CC(CC3=O)(C)C)c4ccc(o4)c5cccc(c5)Cl)C(=O)C1)C"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1D6C 
_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        "9-[5-(3-chlorophenyl)furan-2-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2~{H}-xanthene-1,8-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D6C "Create component" 2024-02-21 PDBC 
A1D6C "Initial release"  2025-08-06 RCSB 
# 
