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 #