data_Q0O
# 
_chem_comp.id                                    Q0O 
_chem_comp.name                                  "(6S)-6-{[(4aM)-9H-fluoren-9-ylidene]methyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-05 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        290.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q0O 
_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        7FWU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
Q0O C10 C1  C 0 1 Y N N 2.893 5.413 21.325 4.466  -0.289 -0.060 C10 Q0O 1  
Q0O C11 C2  C 0 1 Y N N 2.253 5.141 18.955 4.033  -2.616 0.343  C11 Q0O 2  
Q0O C13 C3  C 0 1 Y N N 7.190 8.045 22.950 0.444  3.261  -0.391 C13 Q0O 3  
Q0O C16 C4  C 0 1 Y N N 2.018 4.914 20.338 4.924  -1.578 0.123  C16 Q0O 4  
Q0O C17 C5  C 0 1 Y N N 6.214 7.384 23.725 1.793  3.547  -0.522 C17 Q0O 5  
Q0O C18 C6  C 0 1 N N N 6.417 5.419 15.531 -3.810 0.184  0.999  C18 Q0O 6  
Q0O C19 C7  C 0 1 N N N 6.825 7.778 14.960 -3.656 -0.997 -1.080 C19 Q0O 7  
Q0O C20 C8  C 0 1 N N N 6.451 6.451 14.570 -4.365 -0.174 -0.174 C20 Q0O 8  
Q0O C1  C9  C 0 1 N N N 5.461 7.207 19.599 0.828  -0.510 0.205  C1  Q0O 9  
Q0O C2  C10 C 0 1 Y N N 4.212 6.461 19.560 2.197  -1.076 0.211  C2  Q0O 10 
Q0O C3  C11 C 0 1 Y N N 5.871 7.383 20.982 0.963  0.944  -0.043 C3  Q0O 11 
Q0O C4  C12 C 0 1 N N N 6.297 7.660 18.595 -0.316 -1.186 0.388  C4  Q0O 12 
Q0O C5  C13 C 0 1 Y N N 3.925 6.190 20.967 3.098  -0.024 -0.018 C5  Q0O 13 
Q0O C6  C14 C 0 1 Y N N 3.389 5.920 18.554 2.675  -2.372 0.382  C6  Q0O 14 
Q0O C7  C15 C 0 1 Y N N 4.911 6.756 21.805 2.331  1.232  -0.176 C7  Q0O 15 
Q0O C8  C16 C 0 1 Y N N 6.977 8.036 21.542 0.026  1.967  -0.152 C8  Q0O 16 
Q0O C9  C17 C 0 1 N N S 6.140 7.246 17.123 -1.635 -0.536 0.061  C9  Q0O 17 
Q0O C12 C18 C 0 1 Y N N 5.063 6.712 23.219 2.735  2.544  -0.417 C12 Q0O 18 
Q0O C14 C19 C 0 1 N N N 6.475 5.879 16.948 -2.424 -0.295 1.353  C14 Q0O 19 
Q0O O15 O1  O 0 1 N N N 6.876 8.115 16.275 -2.405 -1.410 -0.782 O15 Q0O 20 
Q0O O21 O2  O 0 1 N N N 5.965 4.235 15.260 -4.490 0.973  1.854  O21 Q0O 21 
Q0O O22 O3  O 0 1 N N N 7.052 8.656 14.152 -4.173 -1.333 -2.129 O22 Q0O 22 
Q0O H27 H1  H 0 1 N N N 2.732 5.170 22.365 5.167  0.514  -0.232 H27 Q0O 23 
Q0O H28 H2  H 0 1 N N N 1.583 4.731 18.213 4.404  -3.620 0.484  H28 Q0O 24 
Q0O H30 H3  H 0 1 N N N 8.046 8.528 23.397 -0.284 4.054  -0.475 H30 Q0O 25 
Q0O H33 H4  H 0 1 N N N 1.150 4.347 20.640 5.984  -1.779 0.094  H33 Q0O 26 
Q0O H34 H5  H 0 1 N N N 6.351 7.387 24.796 2.110  4.562  -0.709 H34 Q0O 27 
Q0O H35 H6  H 0 1 N N N 6.196 6.241 13.542 -5.357 0.170  -0.424 H35 Q0O 28 
Q0O H23 H7  H 0 1 N N N 7.097 8.336 18.857 -0.291 -2.196 0.769  H23 Q0O 29 
Q0O H24 H8  H 0 1 N N N 3.607 6.087 17.509 1.984  -3.186 0.546  H24 Q0O 30 
Q0O H25 H9  H 0 1 N N N 7.679 8.541 20.895 -1.027 1.750  -0.049 H25 Q0O 31 
Q0O H26 H10 H 0 1 N N N 5.074 7.364 16.880 -1.460 0.414  -0.444 H26 Q0O 32 
Q0O H29 H11 H 0 1 N N N 4.358 6.206 23.862 3.784  2.776  -0.521 H29 Q0O 33 
Q0O H31 H12 H 0 1 N N N 7.498 5.723 17.321 -1.919 0.462  1.953  H31 Q0O 34 
Q0O H32 H13 H 0 1 N N N 5.773 5.272 17.538 -2.492 -1.224 1.918  H32 Q0O 35 
Q0O H36 H14 H 0 1 N N N 5.992 4.093 14.321 -5.373 1.257  1.581  H36 Q0O 36 
# 
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 
Q0O C1  C2  SING N N 1  
Q0O C1  C3  SING N N 2  
Q0O C1  C4  DOUB N N 3  
Q0O C2  C5  DOUB Y N 4  
Q0O C2  C6  SING Y N 5  
Q0O C3  C7  DOUB Y N 6  
Q0O C5  C7  SING N N 7  
Q0O C3  C8  SING Y N 8  
Q0O C4  C9  SING N N 9  
Q0O C5  C10 SING Y N 10 
Q0O C6  C11 DOUB Y N 11 
Q0O C7  C12 SING Y N 12 
Q0O C8  C13 DOUB Y N 13 
Q0O C9  C14 SING N N 14 
Q0O C9  O15 SING N N 15 
Q0O C10 C16 DOUB Y N 16 
Q0O C11 C16 SING Y N 17 
Q0O C12 C17 DOUB Y N 18 
Q0O C13 C17 SING Y N 19 
Q0O C14 C18 SING N N 20 
Q0O O15 C19 SING N N 21 
Q0O C18 C20 DOUB N N 22 
Q0O C19 C20 SING N N 23 
Q0O C18 O21 SING N N 24 
Q0O C19 O22 DOUB N N 25 
Q0O C10 H27 SING N N 26 
Q0O C11 H28 SING N N 27 
Q0O C13 H30 SING N N 28 
Q0O C16 H33 SING N N 29 
Q0O C17 H34 SING N N 30 
Q0O C20 H35 SING N N 31 
Q0O C4  H23 SING N N 32 
Q0O C6  H24 SING N N 33 
Q0O C8  H25 SING N N 34 
Q0O C9  H26 SING N N 35 
Q0O C12 H29 SING N N 36 
Q0O C14 H31 SING N N 37 
Q0O C14 H32 SING N N 38 
Q0O O21 H36 SING N N 39 
# 
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 
Q0O SMILES           ACDLabs              12.01 "O=C1C=C(O)CC(/C=C2\c3ccccc3c3ccccc23)O1"                                                                                  
Q0O InChI            InChI                1.06  "InChI=1S/C19H14O3/c20-12-9-13(22-19(21)10-12)11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,10-11,13,20H,9H2/t13-/m0/s1" 
Q0O InChIKey         InChI                1.06  ZCHUYZRQWDZXJO-ZDUSSCGKSA-N                                                                                                
Q0O SMILES_CANONICAL CACTVS               3.385 "OC1=CC(=O)O[C@@H](C1)C=C2c3ccccc3c4ccccc24"                                                                               
Q0O SMILES           CACTVS               3.385 "OC1=CC(=O)O[CH](C1)C=C2c3ccccc3c4ccccc24"                                                                                 
Q0O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)-c3ccccc3C2=C[C@@H]4CC(=CC(=O)O4)O"                                                                            
Q0O SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)-c3ccccc3C2=CC4CC(=CC(=O)O4)O"                                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
Q0O "SYSTEMATIC NAME" ACDLabs              12.01 "(6S)-6-{[(4aM)-9H-fluoren-9-ylidene]methyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one" 
Q0O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-(fluoren-9-ylidenemethyl)-4-oxidanyl-2,3-dihydropyran-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 
Q0O "Create component" 2023-05-05 RCSB 
Q0O "Initial release"  2023-06-14 RCSB 
# 
