data_A1LWJ
# 
_chem_comp.id                                    A1LWJ 
_chem_comp.name                                  "(3R)-3-phenyl-2,3-dihydrobenzo[f]chromen-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-16 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        274.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LWJ 
_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        8XS9 
_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 
A1LWJ C12 C1  C 0 1 N N N N N N -15.350 -7.171  2.753  1.072  -1.383 0.414  C12 A1LWJ 1  
A1LWJ C14 C2  C 0 1 Y N N N N N -14.010 -6.644  0.778  3.079  -0.052 -0.200 C14 A1LWJ 2  
A1LWJ C03 C3  C 0 1 Y N N N N N -16.741 -9.186  2.976  -1.151 -0.220 0.030  C03 A1LWJ 3  
A1LWJ C04 C4  C 0 1 Y N N N N N -17.548 -10.011 3.777  -2.610 -0.186 0.039  C04 A1LWJ 4  
A1LWJ C05 C5  C 0 1 Y N N N N N -16.083 -9.736  1.899  -0.437 0.977  -0.101 C05 A1LWJ 5  
A1LWJ C06 C6  C 0 1 Y N N N N N -17.671 -11.355 3.471  -3.260 1.066  -0.091 C06 A1LWJ 6  
A1LWJ C07 C7  C 0 1 N N N N N N -16.552 -7.793  3.219  -0.421 -1.483 0.155  C07 A1LWJ 7  
A1LWJ C08 C8  C 0 1 N N R N N N -14.718 -7.649  1.681  1.602  -0.227 -0.447 C08 A1LWJ 8  
A1LWJ C09 C9  C 0 1 Y N N N N N -16.216 -11.084 1.600  -1.130 2.184  -0.229 C09 A1LWJ 9  
A1LWJ C10 C10 C 0 1 Y N N N N N -17.011 -11.896 2.388  -2.487 2.235  -0.226 C10 A1LWJ 10 
A1LWJ C11 C11 C 0 1 Y N N N N N -18.235 -9.519  4.882  -3.373 -1.350 0.171  C11 A1LWJ 11 
A1LWJ C13 C12 C 0 1 Y N N N N N -18.461 -12.198 4.238  -4.663 1.114  -0.083 C13 A1LWJ 12 
A1LWJ C15 C13 C 0 1 Y N N N N N -19.027 -10.354 5.654  -4.735 -1.268 0.175  C15 A1LWJ 13 
A1LWJ C16 C14 C 0 1 Y N N N N N -19.140 -11.695 5.335  -5.377 -0.039 0.048  C16 A1LWJ 14 
A1LWJ C17 C15 C 0 1 Y N N N N N -13.159 -7.096  -0.218 3.517  0.623  0.924  C17 A1LWJ 15 
A1LWJ C18 C16 C 0 1 Y N N N N N -14.224 -5.287  0.951  3.995  -0.572 -1.095 C18 A1LWJ 16 
A1LWJ C19 C17 C 0 1 Y N N N N N -12.518 -6.186  -1.042 4.871  0.779  1.152  C19 A1LWJ 17 
A1LWJ C20 C18 C 0 1 Y N N N N N -13.581 -4.379  0.126  5.350  -0.412 -0.869 C20 A1LWJ 18 
A1LWJ C21 C19 C 0 1 Y N N N N N -12.728 -4.828  -0.870 5.787  0.259  0.257  C21 A1LWJ 19 
A1LWJ O01 O1  O 0 1 N N N N N N -15.220 -8.904  1.018  0.916  0.975  -0.098 O01 A1LWJ 20 
A1LWJ O02 O2  O 0 1 N N N N N N -17.350 -7.116  3.766  -0.980 -2.556 0.056  O02 A1LWJ 21 
A1LWJ H1  H1  H 0 1 N N N N N N -14.632 -7.207  3.586  1.253  -1.174 1.469  H1  A1LWJ 22 
A1LWJ H2  H2  H 0 1 N N N N N N -15.602 -6.123  2.531  1.562  -2.315 0.131  H2  A1LWJ 23 
A1LWJ H3  H3  H 0 1 N N N N N N -13.829 -8.073  2.171  1.433  -0.451 -1.500 H3  A1LWJ 24 
A1LWJ H4  H4  H 0 1 N N N N N N -15.697 -11.501 0.749  -0.571 3.102  -0.333 H4  A1LWJ 25 
A1LWJ H5  H5  H 0 1 N N N N N N -17.114 -12.946 2.157  -2.982 3.189  -0.328 H5  A1LWJ 26 
A1LWJ H6  H6  H 0 1 N N N N N N -18.150 -8.474  5.141  -2.887 -2.309 0.269  H6  A1LWJ 27 
A1LWJ H7  H7  H 0 1 N N N N N N -18.546 -13.243 3.981  -5.174 2.061  -0.180 H7  A1LWJ 28 
A1LWJ H8  H8  H 0 1 N N N N N N -19.557 -9.957  6.507  -5.323 -2.168 0.277  H8  A1LWJ 29 
A1LWJ H9  H9  H 0 1 N N N N N N -19.755 -12.347 5.938  -6.456 0.001  0.054  H9  A1LWJ 30 
A1LWJ H10 H10 H 0 1 N N N N N N -12.996 -8.155  -0.351 2.801  1.029  1.623  H10 A1LWJ 31 
A1LWJ H11 H11 H 0 1 N N N N N N -14.890 -4.938  1.726  3.653  -1.104 -1.971 H11 A1LWJ 32 
A1LWJ H12 H12 H 0 1 N N N N N N -11.854 -6.535  -1.819 5.213  1.303  2.032  H12 A1LWJ 33 
A1LWJ H13 H13 H 0 1 N N N N N N -13.744 -3.320  0.259  6.065  -0.818 -1.568 H13 A1LWJ 34 
A1LWJ H14 H14 H 0 1 N N N N N N -12.227 -4.119  -1.512 6.846  0.381  0.436  H14 A1LWJ 35 
# 
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 
A1LWJ C19 C21 DOUB Y N 1  
A1LWJ C19 C17 SING Y N 2  
A1LWJ C21 C20 SING Y N 3  
A1LWJ C17 C14 DOUB Y N 4  
A1LWJ C20 C18 DOUB Y N 5  
A1LWJ C14 C18 SING Y N 6  
A1LWJ C14 C08 SING N N 7  
A1LWJ O01 C08 SING N N 8  
A1LWJ O01 C05 SING N N 9  
A1LWJ C09 C05 DOUB Y N 10 
A1LWJ C09 C10 SING Y N 11 
A1LWJ C08 C12 SING N N 12 
A1LWJ C05 C03 SING Y N 13 
A1LWJ C10 C06 DOUB Y N 14 
A1LWJ C12 C07 SING N N 15 
A1LWJ C03 C07 SING N N 16 
A1LWJ C03 C04 DOUB Y N 17 
A1LWJ C07 O02 DOUB N N 18 
A1LWJ C06 C04 SING Y N 19 
A1LWJ C06 C13 SING Y N 20 
A1LWJ C04 C11 SING Y N 21 
A1LWJ C13 C16 DOUB Y N 22 
A1LWJ C11 C15 DOUB Y N 23 
A1LWJ C16 C15 SING Y N 24 
A1LWJ C12 H1  SING N N 25 
A1LWJ C12 H2  SING N N 26 
A1LWJ C08 H3  SING N N 27 
A1LWJ C09 H4  SING N N 28 
A1LWJ C10 H5  SING N N 29 
A1LWJ C11 H6  SING N N 30 
A1LWJ C13 H7  SING N N 31 
A1LWJ C15 H8  SING N N 32 
A1LWJ C16 H9  SING N N 33 
A1LWJ C17 H10 SING N N 34 
A1LWJ C18 H11 SING N N 35 
A1LWJ C19 H12 SING N N 36 
A1LWJ C20 H13 SING N N 37 
A1LWJ C21 H14 SING N N 38 
# 
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 
A1LWJ InChI            InChI                1.06  "InChI=1S/C19H14O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-11,18H,12H2/t18-/m1/s1" 
A1LWJ InChIKey         InChI                1.06  XTWSWGKXWMYSLP-GOSISDBHSA-N                                                                                      
A1LWJ SMILES_CANONICAL CACTVS               3.385 "O=C1C[C@@H](Oc2ccc3ccccc3c12)c4ccccc4"                                                                          
A1LWJ SMILES           CACTVS               3.385 "O=C1C[CH](Oc2ccc3ccccc3c12)c4ccccc4"                                                                            
A1LWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@H]2CC(=O)c3c4ccccc4ccc3O2"                                                                         
A1LWJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CC(=O)c3c4ccccc4ccc3O2"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1LWJ 
_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        "(3~{R})-3-phenyl-2,3-dihydrobenzo[f]chromen-1-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 
A1LWJ "Create component" 2024-01-16 PDBJ 
A1LWJ "Initial release"  2025-01-15 RCSB 
# 
