data_CU5
# 
_chem_comp.id                                    CU5 
_chem_comp.name                                  S-Dihydrowogonin 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-12-05 
_chem_comp.pdbx_modified_date                    2018-06-01 
_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                        286.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CU5 
_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        6F6A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
CU5 C10  C1  C 0 1 N N N -10.023 -9.796  31.587 -0.459 2.164  0.226  C10  CU5 1  
CU5 C15  C2  C 0 1 N N N -7.057  -12.768 35.194 -1.133 -3.351 0.721  C15  CU5 2  
CU5 C17  C3  C 0 1 Y N N -11.777 -12.669 32.447 3.734  0.615  -1.047 C17  CU5 3  
CU5 C20  C4  C 0 1 Y N N -14.444 -11.693 32.557 4.337  -1.135 1.006  C20  CU5 4  
CU5 C21  C5  C 0 1 Y N N -13.395 -10.941 33.106 3.032  -0.722 0.810  C21  CU5 5  
CU5 C01  C6  C 0 1 N N N -10.758 -9.443  32.767 0.992  1.786  0.466  C01  CU5 6  
CU5 C02  C7  C 0 1 N N S -10.996 -10.599 33.679 1.305  0.587  -0.442 C02  CU5 7  
CU5 O03  O1  O 0 1 N N N -9.880  -11.515 33.942 0.420  -0.488 -0.127 O03  CU5 8  
CU5 C04  C8  C 0 1 Y N N -8.874  -11.607 32.831 -0.913 -0.248 -0.112 C04  CU5 9  
CU5 C05  C9  C 0 1 Y N N -7.799  -12.543 32.941 -1.806 -1.296 -0.274 C05  CU5 10 
CU5 C06  C10 C 0 1 Y N N -6.814  -12.638 31.958 -3.177 -1.056 -0.253 C06  CU5 11 
CU5 C07  C11 C 0 1 Y N N -6.869  -11.858 30.844 -3.667 0.231  -0.069 C07  CU5 12 
CU5 C08  C12 C 0 1 Y N N -7.955  -10.909 30.722 -2.792 1.291  0.092  C08  CU5 13 
CU5 C09  C13 C 0 1 Y N N -8.971  -10.822 31.710 -1.408 1.056  0.068  C09  CU5 14 
CU5 O11  O2  O 0 1 N N N -10.151 -9.222  30.605 -0.816 3.322  0.172  O11  CU5 15 
CU5 O12  O3  O 0 1 N N N -8.028  -10.104 29.561 -3.269 2.548  0.273  O12  CU5 16 
CU5 O13  O4  O 0 1 N N N -5.785  -13.555 32.141 -4.043 -2.088 -0.414 O13  CU5 17 
CU5 O14  O5  O 0 1 N N N -7.717  -13.346 34.018 -1.342 -2.564 -0.454 O14  CU5 18 
CU5 C16  C14 C 0 1 Y N N -12.082 -11.424 33.059 2.730  0.148  -0.220 C16  CU5 19 
CU5 C18  C15 C 0 1 Y N N -12.843 -13.398 31.872 5.040  0.208  -0.847 C18  CU5 20 
CU5 C19  C16 C 0 1 Y N N -14.154 -12.919 31.921 5.341  -0.667 0.180  C19  CU5 21 
CU5 H151 H1  H 0 0 N N N -7.046  -13.507 36.009 -0.763 -4.336 0.437  H151 CU5 22 
CU5 H152 H2  H 0 0 N N N -6.024  -12.492 34.936 -0.402 -2.859 1.363  H152 CU5 23 
CU5 H153 H3  H 0 0 N N N -7.606  -11.872 35.519 -2.075 -3.458 1.259  H153 CU5 24 
CU5 H171 H4  H 0 0 N N N -10.765 -13.046 32.422 3.498  1.295  -1.852 H171 CU5 25 
CU5 H201 H5  H 0 0 N N N -15.462 -11.338 32.620 4.573  -1.814 1.812  H201 CU5 26 
CU5 H211 H6  H 0 0 N N N -13.601 -9.986  33.567 2.249  -1.081 1.462  H211 CU5 27 
CU5 H011 H7  H 0 0 N N N -10.191 -8.676  33.315 1.640  2.624  0.211  H011 CU5 28 
CU5 H012 H8  H 0 0 N N N -11.732 -9.032  32.462 1.135  1.508  1.510  H012 CU5 29 
CU5 H021 H9  H 0 0 N N N -11.365 -10.211 34.640 1.171  0.876  -1.485 H021 CU5 30 
CU5 H071 H10 H 0 0 N N N -6.121  -11.945 30.070 -4.733 0.405  -0.054 H071 CU5 31 
CU5 H121 H11 H 0 0 N N N -8.805  -9.559  29.601 -3.413 2.784  1.200  H121 CU5 32 
CU5 H131 H12 H 0 0 N N N -5.907  -14.008 32.967 -4.304 -2.516 0.413  H131 CU5 33 
CU5 H181 H13 H 0 0 N N N -12.640 -14.341 31.387 5.824  0.573  -1.493 H181 CU5 34 
CU5 H191 H14 H 0 0 N N N -14.951 -13.491 31.469 6.361  -0.985 0.336  H191 CU5 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 
CU5 O12 C08  SING N N 1  
CU5 O11 C10  DOUB N N 2  
CU5 C08 C07  DOUB Y N 3  
CU5 C08 C09  SING Y N 4  
CU5 C07 C06  SING Y N 5  
CU5 C10 C09  SING N N 6  
CU5 C10 C01  SING N N 7  
CU5 C09 C04  DOUB Y N 8  
CU5 C18 C19  DOUB Y N 9  
CU5 C18 C17  SING Y N 10 
CU5 C19 C20  SING Y N 11 
CU5 C06 O13  SING N N 12 
CU5 C06 C05  DOUB Y N 13 
CU5 C17 C16  DOUB Y N 14 
CU5 C20 C21  DOUB Y N 15 
CU5 C01 C02  SING N N 16 
CU5 C04 C05  SING Y N 17 
CU5 C04 O03  SING N N 18 
CU5 C05 O14  SING N N 19 
CU5 C16 C21  SING Y N 20 
CU5 C16 C02  SING N N 21 
CU5 C02 O03  SING N N 22 
CU5 O14 C15  SING N N 23 
CU5 C15 H151 SING N N 24 
CU5 C15 H152 SING N N 25 
CU5 C15 H153 SING N N 26 
CU5 C17 H171 SING N N 27 
CU5 C20 H201 SING N N 28 
CU5 C21 H211 SING N N 29 
CU5 C01 H011 SING N N 30 
CU5 C01 H012 SING N N 31 
CU5 C02 H021 SING N N 32 
CU5 C07 H071 SING N N 33 
CU5 O12 H121 SING N N 34 
CU5 O13 H131 SING N N 35 
CU5 C18 H181 SING N N 36 
CU5 C19 H191 SING N N 37 
# 
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 
CU5 InChI            InChI                1.03  "InChI=1S/C16H14O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-7,13,17,19H,8H2,1H3/t13-/m0/s1" 
CU5 InChIKey         InChI                1.03  FKAOWOSRYSMEBS-ZDUSSCGKSA-N                                                                                          
CU5 SMILES_CANONICAL CACTVS               3.385 "COc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c3ccccc3"                                                                           
CU5 SMILES           CACTVS               3.385 "COc1c(O)cc(O)c2C(=O)C[CH](Oc12)c3ccccc3"                                                                            
CU5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1c(cc(c2c1O[C@@H](CC2=O)c3ccccc3)O)O"                                                                            
CU5 SMILES           "OpenEye OEToolkits" 2.0.6 "COc1c(cc(c2c1OC(CC2=O)c3ccccc3)O)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 
CU5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-8-methoxy-5,7-bis(oxidanyl)-2-phenyl-2,3-dihydrochromen-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 
CU5 "Create component" 2017-12-05 EBI  
CU5 "Initial release"  2018-06-06 RCSB 
# 
