data_DEH
# 
_chem_comp.id                                    DEH 
_chem_comp.name                                  "2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2009-04-09 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        324.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DEH 
_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        ? 
_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 
DEH C2   C2   C 0 1 Y N N -28.679 -8.982  -10.442 -2.354 -1.344 0.226  C2   DEH 1  
DEH C3   C3   C 0 1 Y N N -28.517 -9.994  -11.379 -3.729 -1.488 0.162  C3   DEH 2  
DEH C5   C5   C 0 1 Y N N -28.963 -9.813  -12.648 -4.537 -0.377 -0.071 C5   DEH 3  
DEH C8   C8   C 0 1 Y N N -29.596 -8.571  -13.016 -3.966 0.875  -0.248 C8   DEH 4  
DEH C9   C9   C 0 1 Y N N -29.746 -7.567  -12.058 -2.597 1.022  -0.188 C9   DEH 5  
DEH C10  C10  C 0 1 N N N -30.409 -6.249  -12.405 -1.954 2.368  -0.394 C10  DEH 6  
DEH C11  C11  C 0 1 N N N -29.758 -5.013  -11.625 -0.705 2.481  0.474  C11  DEH 7  
DEH N12  N12  N 1 1 Y N N -29.550 -5.377  -10.190 0.188  1.335  0.269  N12  DEH 8  
DEH C14  C14  C 0 1 Y N N -29.457 -6.744  -9.807  -0.314 0.104  0.118  C14  DEH 9  
DEH C16  C16  C 0 1 Y N N -29.266 -7.086  -8.463  0.507  -1.002 -0.017 C16  DEH 10 
DEH C17  C17  C 0 1 Y N N -29.155 -6.117  -7.530  1.898  -0.817 -0.030 C17  DEH 11 
DEH C25  C25  C 0 1 Y N N -28.952 -6.470  -6.182  2.793  -1.889 -0.159 C25  DEH 12 
DEH C24  C24  C 0 1 Y N N -28.838 -5.483  -5.250  4.135  -1.652 -0.179 C24  DEH 13 
DEH C21  C21  C 0 1 Y N N -28.920 -4.140  -5.635  4.638  -0.355 -0.071 C21  DEH 14 
DEH O22  O22  O 0 1 N N N -28.808 -3.165  -4.716  5.982  -0.152 -0.098 O22  DEH 15 
DEH C23  C23  C 0 1 N N N -28.562 -3.515  -3.347  6.811  -1.307 -0.239 C23  DEH 16 
DEH C19  C19  C 0 1 Y N N -29.119 -3.803  -6.980  3.786  0.725  0.063  C19  DEH 17 
DEH O20  O20  O 0 1 N N N -29.194 -2.476  -7.356  4.286  1.985  0.165  O20  DEH 18 
DEH C18  C18  C 0 1 Y N N -29.234 -4.776  -7.902  2.397  0.508  0.092  C18  DEH 19 
DEH C1   C1   C 0 1 Y N N -29.292 -7.767  -10.795 -1.785 -0.086 0.058  C1   DEH 20 
DEH C13  C13  C 0 1 Y N N -29.435 -4.417  -9.284  1.485  1.561  0.246  C13  DEH 21 
DEH O6   O6   O 0 1 N N N -28.802 -10.794 -13.543 -5.887 -0.520 -0.127 O6   DEH 22 
DEH C7   C7   C 0 1 N N N -29.644 -10.858 -14.696 -6.656 0.660  -0.370 C7   DEH 23 
DEH O4   O4   O 0 1 N N N -27.911 -11.191 -11.031 -4.292 -2.715 0.327  O4   DEH 24 
DEH H2   H2   H 0 1 N N N -28.330 -9.130  -9.431  -1.726 -2.203 0.409  H2   DEH 25 
DEH H8   H8   H 0 1 N N N -29.951 -8.419  -14.025 -4.594 1.734  -0.433 H8   DEH 26 
DEH H10  H10  H 0 1 N N N -30.298 -6.077  -13.486 -1.677 2.481  -1.443 H10  DEH 27 
DEH H10A H10A H 0 0 N N N -31.466 -6.316  -12.107 -2.659 3.153  -0.120 H10A DEH 28 
DEH H11  H11  H 0 1 N N N -28.790 -4.761  -12.082 -0.174 3.398  0.220  H11  DEH 29 
DEH H11A H11A H 0 0 N N N -30.432 -4.146  -11.687 -1.001 2.520  1.523  H11A DEH 30 
DEH H16  H16  H 0 1 N N N -29.207 -8.125  -8.173  0.084  -1.992 -0.109 H16  DEH 31 
DEH H25  H25  H 0 1 N N N -28.888 -7.508  -5.891  2.420  -2.899 -0.242 H25  DEH 32 
DEH H24  H24  H 0 1 N N N -28.684 -5.737  -4.212  4.819  -2.482 -0.279 H24  DEH 33 
DEH H23  H23  H 0 1 N N N -28.499 -4.609  -3.253  7.858  -1.005 -0.247 H23  DEH 34 
DEH H23A H23A H 0 0 N N N -27.614 -3.064  -3.018  6.634  -1.985 0.596  H23A DEH 35 
DEH H23B H23B H 0 0 N N N -29.384 -3.140  -2.720  6.572  -1.814 -1.174 H23B DEH 36 
DEH HO20 HO20 H 0 0 N N N -29.211 -1.927  -6.581  4.399  2.433  -0.684 HO20 DEH 37 
DEH H13  H13  H 0 1 N N N -29.491 -3.379  -9.577  1.851  2.572  0.347  H13  DEH 38 
DEH H7   H7   H 0 1 N N N -30.698 -10.874 -14.381 -7.715 0.406  -0.390 H7   DEH 39 
DEH H7A  H7A  H 0 1 N N N -29.465 -9.977  -15.330 -6.470 1.384  0.424  H7A  DEH 40 
DEH H7B  H7B  H 0 1 N N N -29.417 -11.772 -15.265 -6.367 1.090  -1.329 H7B  DEH 41 
DEH HO4  HO4  H 0 1 N N N -27.772 -11.715 -11.811 -4.510 -2.927 1.245  HO4  DEH 42 
# 
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 
DEH C2  C3   DOUB Y N 1  
DEH C2  C1   SING Y N 2  
DEH C2  H2   SING N N 3  
DEH C3  C5   SING Y N 4  
DEH C3  O4   SING N N 5  
DEH C5  C8   DOUB Y N 6  
DEH C5  O6   SING N N 7  
DEH C8  C9   SING Y N 8  
DEH C8  H8   SING N N 9  
DEH C9  C10  SING N N 10 
DEH C9  C1   DOUB Y N 11 
DEH C10 C11  SING N N 12 
DEH C10 H10  SING N N 13 
DEH C10 H10A SING N N 14 
DEH C11 N12  SING N N 15 
DEH C11 H11  SING N N 16 
DEH C11 H11A SING N N 17 
DEH N12 C14  SING Y N 18 
DEH N12 C13  DOUB Y N 19 
DEH C14 C16  DOUB Y N 20 
DEH C14 C1   SING Y N 21 
DEH C16 C17  SING Y N 22 
DEH C16 H16  SING N N 23 
DEH C17 C25  SING Y N 24 
DEH C17 C18  DOUB Y N 25 
DEH C25 C24  DOUB Y N 26 
DEH C25 H25  SING N N 27 
DEH C24 C21  SING Y N 28 
DEH C24 H24  SING N N 29 
DEH C21 O22  SING N N 30 
DEH C21 C19  DOUB Y N 31 
DEH O22 C23  SING N N 32 
DEH C23 H23  SING N N 33 
DEH C23 H23A SING N N 34 
DEH C23 H23B SING N N 35 
DEH C19 O20  SING N N 36 
DEH C19 C18  SING Y N 37 
DEH O20 HO20 SING N N 38 
DEH C18 C13  SING Y N 39 
DEH C13 H13  SING N N 40 
DEH O6  C7   SING N N 41 
DEH C7  H7   SING N N 42 
DEH C7  H7A  SING N N 43 
DEH C7  H7B  SING N N 44 
DEH O4  HO4  SING N N 45 
# 
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 
DEH SMILES           ACDLabs              10.04 "Oc4cc3c2cc1ccc(OC)c(O)c1c[n+]2CCc3cc4OC"                                                                                      
DEH SMILES_CANONICAL CACTVS               3.341 "COc1ccc2cc3c4cc(O)c(OC)cc4CC[n+]3cc2c1O"                                                                                      
DEH SMILES           CACTVS               3.341 "COc1ccc2cc3c4cc(O)c(OC)cc4CC[n+]3cc2c1O"                                                                                      
DEH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc2cc-3[n+](cc2c1O)CCc4c3cc(c(c4)OC)O"                                                                                   
DEH SMILES           "OpenEye OEToolkits" 1.5.0 "COc1ccc2cc-3[n+](cc2c1O)CCc4c3cc(c(c4)OC)O"                                                                                   
DEH InChI            InChI                1.03  "InChI=1S/C19H17NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,7-10,21H,5-6H2,1-2H3/p+1" 
DEH InChIKey         InChI                1.03  DRAPVRZDBZHUPL-UHFFFAOYSA-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 
DEH "SYSTEMATIC NAME" ACDLabs              10.04 "2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium"   
DEH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DEH "Create component"     2009-04-09 RCSB 
DEH "Modify aromatic_flag" 2011-06-04 RCSB 
DEH "Modify descriptor"    2011-06-04 RCSB 
# 
