data_A1LYU
# 
_chem_comp.id                                    A1LYU 
_chem_comp.name                                  "4-methyl-8-[(S)-oxidanyl(phenyl)methyl]-9-phenyl-furo[2,3-h]chromen-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H18 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-05 
_chem_comp.pdbx_modified_date                    2024-05-17 
_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                        382.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYU 
_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        8YHR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LYU C01  C1  C 0 1 N N N N N N -12.654 56.859 144.643 4.495  1.301  -0.438 C01  A1LYU 1  
A1LYU C02  C2  C 0 1 N N N N N N -11.572 57.004 143.559 5.466  2.447  -0.554 C02  A1LYU 2  
A1LYU C03  C3  C 0 1 N N N N N N -12.307 56.777 146.057 4.896  0.022  -0.659 C03  A1LYU 3  
A1LYU C04  C4  C 0 1 N N N N N N -13.376 56.660 146.966 3.967  -1.032 -0.544 C04  A1LYU 4  
A1LYU C05  C5  C 0 1 Y N N N N N -17.746 56.315 147.211 -0.330 -1.689 0.409  C05  A1LYU 5  
A1LYU C06  C6  C 0 1 Y N N N N N -17.115 57.018 148.202 -0.120 -2.276 -0.838 C06  A1LYU 6  
A1LYU C07  C7  C 0 1 Y N N N N N -18.448 55.080 147.501 -0.580 -2.493 1.519  C07  A1LYU 7  
A1LYU C08  C8  C 0 1 Y N N N N N -18.606 54.686 148.809 -0.618 -3.866 1.379  C08  A1LYU 8  
A1LYU C09  C9  C 0 1 Y N N N N N -17.276 56.597 149.541 -0.161 -3.649 -0.966 C09  A1LYU 9  
A1LYU C10  C10 C 0 1 Y N N N N N -18.007 55.442 149.837 -0.408 -4.443 0.139  C10  A1LYU 10 
A1LYU C11  C11 C 0 1 N N S N N N -20.097 56.575 144.929 -2.712 0.159  1.190  C11  A1LYU 11 
A1LYU C12  C12 C 0 1 Y N N N N N -20.823 55.655 144.053 -3.601 0.488  0.019  C12  A1LYU 12 
A1LYU C13  C13 C 0 1 Y N N N N N -20.899 55.901 142.720 -4.076 1.775  -0.148 C13  A1LYU 13 
A1LYU C14  C14 C 0 1 Y N N N N N -21.456 54.530 144.633 -3.936 -0.497 -0.892 C14  A1LYU 14 
A1LYU C15  C15 C 0 1 Y N N N N N -21.588 55.015 141.889 -4.888 2.078  -1.225 C15  A1LYU 15 
A1LYU C16  C16 C 0 1 Y N N N N N -22.158 53.643 143.779 -4.751 -0.195 -1.967 C16  A1LYU 16 
A1LYU O03  O1  O 0 1 N N N N N N -13.085 56.618 148.272 4.338  -2.175 -0.744 O03  A1LYU 17 
A1LYU O02  O2  O 0 1 N N N N N N -14.666 56.600 146.629 2.685  -0.808 -0.219 O02  A1LYU 18 
A1LYU CE3  C17 C 0 1 Y N N N N N -15.014 56.673 145.299 2.224  0.438  0.013  CE3  A1LYU 19 
A1LYU CZ3  C18 C 0 1 Y N N N N N -14.043 56.803 144.300 3.095  1.536  -0.078 CZ3  A1LYU 20 
A1LYU CH2  C19 C 0 1 Y N N N N N -14.407 56.891 142.908 2.618  2.833  0.163  CH2  A1LYU 21 
A1LYU CZ2  C20 C 0 1 Y N N N N N -15.802 56.852 142.567 1.315  3.039  0.498  CZ2  A1LYU 22 
A1LYU CE2  C21 C 0 1 Y N N N N N -16.774 56.742 143.614 0.432  1.962  0.607  CE2  A1LYU 23 
A1LYU O01  O3  O 0 1 Y N N N N N -18.065 56.704 143.516 -0.878 1.880  0.915  O01  A1LYU 24 
A1LYU CD2  C22 C 0 1 Y N N N N N -16.409 56.625 144.961 0.886  0.661  0.352  CD2  A1LYU 25 
A1LYU CG   C23 C 0 1 Y N N N N N -17.644 56.544 145.714 -0.282 -0.214 0.554  CG   A1LYU 26 
A1LYU CD1  C24 C 0 1 Y N N N N N -18.616 56.577 144.745 -1.304 0.607  0.894  CD1  A1LYU 27 
A1LYU O04  O4  O 0 1 N N N N N N -20.449 57.931 144.531 -3.190 0.833  2.356  O04  A1LYU 28 
A1LYU C17  C25 C 0 1 Y N N N N N -22.224 53.880 142.452 -5.223 1.094  -2.136 C17  A1LYU 29 
A1LYU H021 H1  H 0 0 N N N N N N -10.579 57.027 144.032 6.450  2.064  -0.824 H021 A1LYU 30 
A1LYU H023 H2  H 0 0 N N N N N N -11.629 56.150 142.868 5.122  3.139  -1.323 H023 A1LYU 31 
A1LYU H022 H3  H 0 0 N N N N N N -11.734 57.938 143.002 5.529  2.968  0.401  H022 A1LYU 32 
A1LYU H032 H4  H 0 0 N N N N N N -11.280 56.805 146.391 5.923  -0.186 -0.922 H032 A1LYU 33 
A1LYU H061 H5  H 0 0 N N N N N N -16.506 57.878 147.965 0.073  -1.657 -1.702 H061 A1LYU 34 
A1LYU H071 H6  H 0 0 N N N N N N -18.843 54.476 146.698 -0.742 -2.044 2.488  H071 A1LYU 35 
A1LYU H081 H7  H 0 0 N N N N N N -19.184 53.805 149.047 -0.811 -4.490 2.238  H081 A1LYU 36 
A1LYU H091 H8  H 0 0 N N N N N N -16.832 57.171 150.341 0.002  -4.105 -1.932 H091 A1LYU 37 
A1LYU H101 H9  H 0 0 N N N N N N -18.114 55.126 150.864 -0.438 -5.517 0.034  H101 A1LYU 38 
A1LYU H111 H10 H 0 0 N N N N N N -20.353 56.396 145.984 -2.722 -0.918 1.363  H111 A1LYU 39 
A1LYU H131 H11 H 0 0 N N N N N N -20.428 56.779 142.304 -3.814 2.544  0.564  H131 A1LYU 40 
A1LYU H141 H12 H 0 0 N N N N N N -21.406 54.352 145.697 -3.561 -1.501 -0.764 H141 A1LYU 41 
A1LYU H151 H13 H 0 0 N N N N N N -21.636 55.193 140.825 -5.256 3.084  -1.358 H151 A1LYU 42 
A1LYU H161 H14 H 0 0 N N N N N N -22.643 52.772 144.193 -5.013 -0.964 -2.679 H161 A1LYU 43 
A1LYU HH21 H16 H 0 0 N N N N N N -13.651 56.984 142.142 3.291  3.675  0.084  HH21 A1LYU 44 
A1LYU HZ21 H17 H 0 0 N N N N N N -16.114 56.905 141.534 0.961  4.043  0.681  HZ21 A1LYU 45 
A1LYU H041 H18 H 0 0 N N N N N N -19.991 58.553 145.084 -3.209 1.796  2.273  H041 A1LYU 46 
A1LYU H171 H19 H 0 0 N N N N N N -22.766 53.199 141.813 -5.857 1.330  -2.978 H171 A1LYU 47 
# 
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 
A1LYU C15 C17  DOUB Y N 1  
A1LYU C15 C13  SING Y N 2  
A1LYU C17 C16  SING Y N 3  
A1LYU CZ2 CH2  DOUB Y N 4  
A1LYU CZ2 CE2  SING Y N 5  
A1LYU C13 C12  DOUB Y N 6  
A1LYU CH2 CZ3  SING Y N 7  
A1LYU O01 CE2  SING Y N 8  
A1LYU O01 CD1  SING Y N 9  
A1LYU C02 C01  SING N N 10 
A1LYU CE2 CD2  DOUB Y N 11 
A1LYU C16 C14  DOUB Y N 12 
A1LYU C12 C14  SING Y N 13 
A1LYU C12 C11  SING N N 14 
A1LYU CZ3 C01  SING N N 15 
A1LYU CZ3 CE3  DOUB Y N 16 
A1LYU O04 C11  SING N N 17 
A1LYU C01 C03  DOUB N N 18 
A1LYU CD1 C11  SING N N 19 
A1LYU CD1 CG   DOUB Y N 20 
A1LYU CD2 CE3  SING Y N 21 
A1LYU CD2 CG   SING Y N 22 
A1LYU CE3 O02  SING N N 23 
A1LYU CG  C05  SING N N 24 
A1LYU C03 C04  SING N N 25 
A1LYU O02 C04  SING N N 26 
A1LYU C04 O03  DOUB N N 27 
A1LYU C05 C07  DOUB Y N 28 
A1LYU C05 C06  SING Y N 29 
A1LYU C07 C08  SING Y N 30 
A1LYU C06 C09  DOUB Y N 31 
A1LYU C08 C10  DOUB Y N 32 
A1LYU C09 C10  SING Y N 33 
A1LYU C02 H021 SING N N 34 
A1LYU C02 H023 SING N N 35 
A1LYU C02 H022 SING N N 36 
A1LYU C03 H032 SING N N 37 
A1LYU C06 H061 SING N N 38 
A1LYU C07 H071 SING N N 39 
A1LYU C08 H081 SING N N 40 
A1LYU C09 H091 SING N N 41 
A1LYU C10 H101 SING N N 42 
A1LYU C11 H111 SING N N 43 
A1LYU C13 H131 SING N N 44 
A1LYU C14 H141 SING N N 45 
A1LYU C15 H151 SING N N 46 
A1LYU C16 H161 SING N N 47 
A1LYU CH2 HH21 SING N N 48 
A1LYU CZ2 HZ21 SING N N 49 
A1LYU O04 H041 SING N N 50 
A1LYU C17 H171 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 
A1LYU InChI            InChI                1.06  "InChI=1S/C25H18O4/c1-15-14-20(26)29-24-18(15)12-13-19-22(24)21(16-8-4-2-5-9-16)25(28-19)23(27)17-10-6-3-7-11-17/h2-14,23,27H,1H3/t23-/m0/s1" 
A1LYU InChIKey         InChI                1.06  YVAAPHRLEUACEA-QHCPKHFHSA-N                                                                                                                   
A1LYU SMILES_CANONICAL CACTVS               3.385 "CC1=CC(=O)Oc2c1ccc3oc([C@@H](O)c4ccccc4)c(c5ccccc5)c23"                                                                                      
A1LYU SMILES           CACTVS               3.385 "CC1=CC(=O)Oc2c1ccc3oc([CH](O)c4ccccc4)c(c5ccccc5)c23"                                                                                        
A1LYU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC(=O)Oc2c1ccc3c2c(c(o3)[C@H](c4ccccc4)O)c5ccccc5"                                                                                       
A1LYU SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CC(=O)Oc2c1ccc3c2c(c(o3)C(c4ccccc4)O)c5ccccc5"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1LYU 
_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-methyl-8-[(~{S})-oxidanyl(phenyl)methyl]-9-phenyl-furo[2,3-h]chromen-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 
A1LYU "Create component" 2024-03-05 PDBJ 
A1LYU "Initial release"  2024-05-22 RCSB 
# 
