data_O6O
# 
_chem_comp.id                                    O6O 
_chem_comp.name                                  "(8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-26 
_chem_comp.pdbx_modified_date                    2023-01-13 
_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                        365.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O6O 
_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        7USG 
_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 
O6O C10 C1  C 0 1 Y N N 20.053 -3.976  9.989  -3.559 0.357  0.412  C10 O6O 1  
O6O C13 C2  C 0 1 N N N 22.528 -3.817  11.119 -5.516 -1.563 0.359  C13 O6O 2  
O6O C17 C3  C 0 1 Y N N 19.784 -3.166  7.338  -1.385 0.127  -1.304 C17 O6O 3  
O6O C20 C4  C 0 1 N N N 16.935 -7.654  8.066  2.531  -0.352 -0.144 C20 O6O 4  
O6O C22 C5  C 0 1 N N N 17.150 -9.736  9.510  1.738  -2.521 -1.031 C22 O6O 5  
O6O C26 C6  C 0 1 N N N 18.758 -7.905  9.781  3.771  -2.407 0.459  C26 O6O 6  
O6O C02 C7  C 0 1 N N N 15.096 -7.031  6.600  3.520  1.816  0.086  C02 O6O 7  
O6O C03 C8  C 0 1 Y N N 15.704 -5.704  6.543  2.155  2.379  0.035  C03 O6O 8  
O6O C04 C9  C 0 1 Y N N 15.107 -4.705  5.770  1.934  3.753  0.122  C04 O6O 9  
O6O C05 C10 C 0 1 Y N N 15.710 -3.451  5.728  0.647  4.246  0.071  C05 O6O 10 
O6O C06 C11 C 0 1 Y N N 16.880 -3.219  6.448  -0.428 3.385  -0.067 C06 O6O 11 
O6O C07 C12 C 0 1 Y N N 17.487 -4.210  7.227  -0.227 2.012  -0.156 C07 O6O 12 
O6O C08 C13 C 0 1 Y N N 18.721 -3.851  7.951  -1.384 1.097  -0.303 C08 O6O 13 
O6O C09 C14 C 0 1 Y N N 18.881 -4.260  9.287  -2.477 1.209  0.555  C09 O6O 14 
O6O C11 C15 C 0 1 Y N N 21.093 -3.277  9.374  -3.553 -0.611 -0.587 C11 O6O 15 
O6O C14 C16 C 0 1 N N N 21.291 -3.956  12.030 -5.842 -0.142 0.850  C14 O6O 16 
O6O C16 C17 C 0 1 Y N N 20.950 -2.869  8.046  -2.464 -0.722 -1.441 C16 O6O 17 
O6O C18 C18 C 0 1 Y N N 16.875 -5.457  7.250  1.074  1.497  -0.099 C18 O6O 18 
O6O C23 C19 C 0 1 N N N 16.709 -9.511  10.972 1.242  -3.682 -0.161 C23 O6O 19 
O6O C25 C20 C 0 1 N N N 18.358 -7.804  11.276 3.176  -3.573 1.256  C25 O6O 20 
O6O C27 C21 C 0 1 N N N 15.801 -7.978  7.421  3.648  0.417  -0.009 C27 O6O 21 
O6O N21 N1  N 0 1 N N N 17.594 -8.440  9.028  2.675  -1.713 -0.235 N21 O6O 22 
O6O O01 O1  O 0 1 N N N 14.083 -7.338  6.004  4.499  2.536  0.207  O01 O6O 23 
O6O O12 O2  O 0 1 N N N 22.255 -2.978  10.023 -4.609 -1.457 -0.743 O12 O6O 24 
O6O O15 O3  O 0 1 N N N 20.142 -4.410  11.314 -4.617 0.477  1.259  O15 O6O 25 
O6O O19 O4  O 0 1 N N N 17.474 -6.425  8.013  1.298  0.170  -0.184 O19 O6O 26 
O6O O24 O5  O 0 1 N N N 17.780 -9.009  11.747 2.367  -4.372 0.389  O24 O6O 27 
O6O H1  H1  H 0 1 N N N 22.815 -4.812  10.748 -5.057 -2.134 1.166  H1  O6O 28 
O6O H2  H2  H 0 1 N N N 23.358 -3.390  11.701 -6.431 -2.058 0.033  H2  O6O 29 
O6O H3  H3  H 0 1 N N N 19.698 -2.865  6.304  -0.539 0.038  -1.970 H3  O6O 30 
O6O H4  H4  H 0 1 N N N 16.305 -10.101 8.907  2.247  -2.914 -1.911 H4  O6O 31 
O6O H5  H5  H 0 1 N N N 17.973 -10.464 9.466  0.892  -1.907 -1.339 H5  O6O 32 
O6O H6  H6  H 0 1 N N N 19.618 -8.582  9.670  4.271  -1.716 1.138  H6  O6O 33 
O6O H7  H7  H 0 1 N N N 19.024 -6.909  9.398  4.485  -2.788 -0.270 H7  O6O 34 
O6O H8  H8  H 0 1 N N N 14.199 -4.901  5.218  2.769  4.430  0.230  H8  O6O 35 
O6O H9  H9  H 0 1 N N N 15.272 -2.659  5.138  0.477  5.311  0.138  H9  O6O 36 
O6O H10 H10 H 0 1 N N N 17.334 -2.240  6.403  -1.431 3.783  -0.106 H10 O6O 37 
O6O H11 H11 H 0 1 N N N 18.085 -4.802  9.777  -2.479 1.959  1.332  H11 O6O 38 
O6O H12 H12 H 0 1 N N N 21.519 -4.677  12.829 -6.294 0.432  0.041  H12 O6O 39 
O6O H13 H13 H 0 1 N N N 21.067 -2.975  12.475 -6.530 -0.193 1.694  H13 O6O 40 
O6O H14 H14 H 0 1 N N N 21.746 -2.321  7.564  -2.462 -1.473 -2.217 H14 O6O 41 
O6O H15 H15 H 0 1 N N N 15.880 -8.789  10.992 0.622  -3.293 0.647  H15 O6O 42 
O6O H16 H16 H 0 1 N N N 16.372 -10.467 11.399 0.656  -4.370 -0.771 H16 O6O 43 
O6O H17 H17 H 0 1 N N N 19.256 -7.583  11.871 3.981  -4.183 1.666  H17 O6O 44 
O6O H18 H18 H 0 1 N N N 17.629 -6.989  11.396 2.563  -3.184 2.069  H18 O6O 45 
O6O H19 H19 H 0 1 N N N 15.408 -8.979  7.522  4.624  -0.043 0.023  H19 O6O 46 
# 
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 
O6O C05 C04 DOUB Y N 1  
O6O C05 C06 SING Y N 2  
O6O C04 C03 SING Y N 3  
O6O O01 C02 DOUB N N 4  
O6O C06 C07 DOUB Y N 5  
O6O C03 C02 SING N N 6  
O6O C03 C18 DOUB Y N 7  
O6O C02 C27 SING N N 8  
O6O C07 C18 SING Y N 9  
O6O C07 C08 SING N N 10 
O6O C18 O19 SING N N 11 
O6O C17 C08 DOUB Y N 12 
O6O C17 C16 SING Y N 13 
O6O C27 C20 DOUB N N 14 
O6O C08 C09 SING Y N 15 
O6O O19 C20 SING N N 16 
O6O C16 C11 DOUB Y N 17 
O6O C20 N21 SING N N 18 
O6O N21 C22 SING N N 19 
O6O N21 C26 SING N N 20 
O6O C09 C10 DOUB Y N 21 
O6O C11 C10 SING Y N 22 
O6O C11 O12 SING N N 23 
O6O C22 C23 SING N N 24 
O6O C26 C25 SING N N 25 
O6O C10 O15 SING N N 26 
O6O O12 C13 SING N N 27 
O6O C23 O24 SING N N 28 
O6O C13 C14 SING N N 29 
O6O C25 O24 SING N N 30 
O6O O15 C14 SING N N 31 
O6O C13 H1  SING N N 32 
O6O C13 H2  SING N N 33 
O6O C17 H3  SING N N 34 
O6O C22 H4  SING N N 35 
O6O C22 H5  SING N N 36 
O6O C26 H6  SING N N 37 
O6O C26 H7  SING N N 38 
O6O C04 H8  SING N N 39 
O6O C05 H9  SING N N 40 
O6O C06 H10 SING N N 41 
O6O C09 H11 SING N N 42 
O6O C14 H12 SING N N 43 
O6O C14 H13 SING N N 44 
O6O C16 H14 SING N N 45 
O6O C23 H15 SING N N 46 
O6O C23 H16 SING N N 47 
O6O C25 H17 SING N N 48 
O6O C25 H18 SING N N 49 
O6O C27 H19 SING N N 50 
# 
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 
O6O SMILES           ACDLabs              12.01 "O=C1C=C(Oc2c(cccc21)c1ccc2OCCOc2c1)N1CCOCC1"                                                                                   
O6O InChI            InChI                1.03  "InChI=1S/C21H19NO5/c23-17-13-20(22-6-8-24-9-7-22)27-21-15(2-1-3-16(17)21)14-4-5-18-19(12-14)26-11-10-25-18/h1-5,12-13H,6-11H2" 
O6O InChIKey         InChI                1.03  PZGGPBWCQBEFPX-UHFFFAOYSA-N                                                                                                     
O6O SMILES_CANONICAL CACTVS               3.385 "O=C1C=C(Oc2c1cccc2c3ccc4OCCOc4c3)N5CCOCC5"                                                                                     
O6O SMILES           CACTVS               3.385 "O=C1C=C(Oc2c1cccc2c3ccc4OCCOc4c3)N5CCOCC5"                                                                                     
O6O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1)C(=O)C=C(O2)N3CCOCC3)c4ccc5c(c4)OCCO5"                                                                             
O6O SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1)C(=O)C=C(O2)N3CCOCC3)c4ccc5c(c4)OCCO5"                                                                             
# 
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 
O6O "SYSTEMATIC NAME" ACDLabs              12.01 "(8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one" 
O6O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-yl-chromen-4-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 
O6O "Create component" 2022-04-26 RCSB 
O6O "Initial release"  2023-01-18 RCSB 
# 
