data_HJJ
# 
_chem_comp.id                                    HJJ 
_chem_comp.name                                  "4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-07-05 
_chem_comp.pdbx_modified_date                    2018-09-28 
_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                        338.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HJJ 
_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        6DWM 
_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 
HJJ C10  C1  C 0 1 Y N N 2.547  -14.168 -1.249 1.533  -0.312 -0.235 C10  HJJ 1  
HJJ C13  C2  C 0 1 N N N 4.474  -10.869 -0.419 3.365  2.907  -0.127 C13  HJJ 2  
HJJ C17  C3  C 0 1 Y N N 2.615  -12.770 0.821  3.921  0.174  -0.227 C17  HJJ 3  
HJJ C20  C4  C 0 1 Y N N 1.630  -15.126 -0.630 1.832  -1.673 -0.285 C20  HJJ 4  
HJJ C21  C5  C 0 1 Y N N 0.942  -16.404 -1.041 1.020  -2.897 -0.326 C21  HJJ 5  
HJJ C22  C6  C 0 1 Y N N 0.185  -16.859 0.064  1.885  -3.917 -0.365 C22  HJJ 6  
HJJ C24  C7  C 0 1 N N N 2.252  -17.209 -5.692 -2.453 -0.933 2.539  C24  HJJ 7  
HJJ C01  C8  C 0 1 N N N 7.886  -13.513 -7.568 -5.893 0.247  -2.224 C01  HJJ 8  
HJJ C02  C9  C 0 1 N N N 8.045  -14.974 -7.799 -6.756 0.504  -1.016 C02  HJJ 9  
HJJ C03  C10 C 0 1 N N N 6.994  -15.802 -7.550 -6.309 0.219  0.181  C03  HJJ 10 
HJJ C04  C11 C 0 1 N N N 5.608  -15.367 -6.984 -4.888 -0.251 0.363  C04  HJJ 11 
HJJ C05  C12 C 0 1 N N N 4.580  -16.507 -6.796 -4.182 0.644  1.383  C05  HJJ 12 
HJJ C06  C13 C 0 1 N N N 3.590  -16.430 -5.611 -2.762 0.175  1.565  C06  HJJ 13 
HJJ C07  C14 C 0 1 N N N 3.912  -15.732 -4.482 -1.795 0.730  0.877  C07  HJJ 14 
HJJ C08  C15 C 0 1 N N N 2.953  -15.620 -3.239 -0.375 0.261  1.058  C08  HJJ 15 
HJJ C11  C16 C 0 1 Y N N 3.029  -12.994 -0.528 2.581  0.617  -0.206 C11  HJJ 16 
HJJ C12  C17 C 0 1 N N N 3.967  -11.974 -1.139 2.308  2.053  -0.154 C12  HJJ 17 
HJJ C14  C18 C 0 1 N N N 4.079  -10.736 0.973  4.678  2.399  -0.150 C14  HJJ 18 
HJJ C18  C19 C 0 1 Y N N 1.711  -13.731 1.455  4.202  -1.179 -0.277 C18  HJJ 19 
HJJ C19  C20 C 0 1 Y N N 1.237  -14.887 0.715  3.170  -2.108 -0.306 C19  HJJ 20 
HJJ C25  C21 C 0 1 N N N 9.357  -15.508 -8.331 -8.134 1.090  -1.186 C25  HJJ 21 
HJJ O09  O1  O 0 1 N N N 2.973  -14.335 -2.580 0.243  0.107  -0.221 O09  HJJ 22 
HJJ O15  O2  O 0 1 N N N 4.574  -9.899  1.741  5.615  3.176  -0.126 O15  HJJ 23 
HJJ O16  O3  O 0 1 N N N 3.100  -11.602 1.511  4.925  1.080  -0.199 O16  HJJ 24 
HJJ O23  O4  O 0 1 Y N N 0.381  -15.928 1.093  3.149  -3.456 -0.354 O23  HJJ 25 
HJJ H131 H1  H 0 0 N N N 5.131  -10.150 -0.886 3.198  3.974  -0.089 H131 HJJ 26 
HJJ H211 H2  H 0 0 N N N 1.014  -16.885 -2.005 -0.058 -2.960 -0.324 H211 HJJ 27 
HJJ H221 H3  H 0 0 N N N -0.425 -17.749 0.106  1.609  -4.961 -0.401 H221 HJJ 28 
HJJ H243 H4  H 0 0 N N N 1.674  -17.043 -4.771 -2.512 -1.894 2.027  H243 HJJ 29 
HJJ H242 H5  H 0 0 N N N 1.673  -16.853 -6.557 -1.448 -0.796 2.939  H242 HJJ 30 
HJJ H241 H6  H 0 0 N N N 2.460  -18.283 -5.806 -3.175 -0.912 3.355  H241 HJJ 31 
HJJ H012 H7  H 0 0 N N N 6.876  -13.310 -7.183 -5.578 -0.797 -2.230 H012 HJJ 32 
HJJ H011 H8  H 0 0 N N N 8.633  -13.175 -6.834 -6.462 0.459  -3.130 H011 HJJ 33 
HJJ H013 H9  H 0 0 N N N 8.032  -12.974 -8.516 -5.015 0.891  -2.187 H013 HJJ 34 
HJJ H031 H10 H 0 0 N N N 7.132  -16.852 -7.763 -6.958 0.320  1.038  H031 HJJ 35 
HJJ H042 H11 H 0 0 N N N 5.775  -14.895 -6.004 -4.889 -1.280 0.721  H042 HJJ 36 
HJJ H041 H12 H 0 0 N N N 5.175  -14.630 -7.677 -4.364 -0.198 -0.591 H041 HJJ 37 
HJJ H051 H13 H 0 0 N N N 3.979  -16.556 -7.716 -4.182 1.673  1.025  H051 HJJ 38 
HJJ H052 H14 H 0 0 N N N 5.150  -17.441 -6.681 -4.707 0.591  2.337  H052 HJJ 39 
HJJ H071 H15 H 0 0 N N N 4.869  -15.234 -4.440 -2.017 1.524  0.179  H071 HJJ 40 
HJJ H082 H16 H 0 0 N N N 1.925  -15.815 -3.579 0.178  0.995  1.643  H082 HJJ 41 
HJJ H081 H17 H 0 0 N N N 3.249  -16.386 -2.507 -0.372 -0.696 1.580  H081 HJJ 42 
HJJ H121 H18 H 0 0 N N N 4.261  -12.097 -2.171 1.294  2.424  -0.136 H121 HJJ 43 
HJJ H181 H19 H 0 0 N N N 1.395  -13.580 2.477  5.229  -1.514 -0.294 H181 HJJ 44 
HJJ H253 H20 H 0 0 N N N 9.292  -16.601 -8.438 -8.330 1.259  -2.245 H253 HJJ 45 
HJJ H252 H21 H 0 0 N N N 9.566  -15.055 -9.311 -8.875 0.397  -0.786 H252 HJJ 46 
HJJ H251 H22 H 0 0 N N N 10.167 -15.256 -7.630 -8.195 2.037  -0.650 H251 HJJ 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 
HJJ C25 C02  SING N N 1  
HJJ C02 C01  SING N N 2  
HJJ C02 C03  DOUB N N 3  
HJJ C03 C04  SING N N 4  
HJJ C04 C05  SING N N 5  
HJJ C05 C06  SING N N 6  
HJJ C24 C06  SING N N 7  
HJJ C06 C07  DOUB N E 8  
HJJ C07 C08  SING N N 9  
HJJ C08 O09  SING N N 10 
HJJ O09 C10  SING N N 11 
HJJ C10 C20  DOUB Y N 12 
HJJ C10 C11  SING Y N 13 
HJJ C12 C11  SING N N 14 
HJJ C12 C13  DOUB N N 15 
HJJ C21 C20  SING Y N 16 
HJJ C21 C22  DOUB Y N 17 
HJJ C20 C19  SING Y N 18 
HJJ C11 C17  DOUB Y N 19 
HJJ C13 C14  SING N N 20 
HJJ C22 O23  SING Y N 21 
HJJ C19 O23  SING Y N 22 
HJJ C19 C18  DOUB Y N 23 
HJJ C17 C18  SING Y N 24 
HJJ C17 O16  SING N N 25 
HJJ C14 O16  SING N N 26 
HJJ C14 O15  DOUB N N 27 
HJJ C13 H131 SING N N 28 
HJJ C21 H211 SING N N 29 
HJJ C22 H221 SING N N 30 
HJJ C24 H243 SING N N 31 
HJJ C24 H242 SING N N 32 
HJJ C24 H241 SING N N 33 
HJJ C01 H012 SING N N 34 
HJJ C01 H011 SING N N 35 
HJJ C01 H013 SING N N 36 
HJJ C03 H031 SING N N 37 
HJJ C04 H042 SING N N 38 
HJJ C04 H041 SING N N 39 
HJJ C05 H051 SING N N 40 
HJJ C05 H052 SING N N 41 
HJJ C07 H071 SING N N 42 
HJJ C08 H082 SING N N 43 
HJJ C08 H081 SING N N 44 
HJJ C12 H121 SING N N 45 
HJJ C18 H181 SING N N 46 
HJJ C25 H253 SING N N 47 
HJJ C25 H252 SING N N 48 
HJJ C25 H251 SING N N 49 
# 
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 
HJJ SMILES           ACDLabs              12.01 "c1(c3c(cc2OC(C=Cc12)=O)occ3)OC\C=C(/C)CC/C=C(\C)C"                                                                                  
HJJ InChI            InChI                1.03  "InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+" 
HJJ InChIKey         InChI                1.03  DBMJZOMNXBSRED-OQLLNIDSSA-N                                                                                                          
HJJ SMILES_CANONICAL CACTVS               3.385 "CC(C)=CCCC(/C)=C/COc1c2ccoc2cc3OC(=O)C=Cc13"                                                                                        
HJJ SMILES           CACTVS               3.385 "CC(C)=CCCC(C)=CCOc1c2ccoc2cc3OC(=O)C=Cc13"                                                                                          
HJJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=CCC/C(=C/COc1c2ccoc2cc3c1C=CC(=O)O3)/C)C"                                                                                       
HJJ SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=CCCC(=CCOc1c2ccoc2cc3c1C=CC(=O)O3)C)C"                                                                                          
# 
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 
HJJ "SYSTEMATIC NAME" ACDLabs              12.01 "4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one" 
HJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-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 
HJJ "Create component" 2018-07-05 RCSB 
HJJ "Initial release"  2018-10-03 RCSB 
# 
