data_H0Z # _chem_comp.id H0Z _chem_comp.name "bicuculline methochloride" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-01 _chem_comp.pdbx_modified_date 2018-12-28 _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 367.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H0Z _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 6HUK _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 H0Z C01 C1 C 0 1 N N N 143.235 132.527 148.501 1.326 -2.892 0.687 C01 H0Z 1 H0Z N02 N1 N 0 1 N N N 144.337 133.458 148.270 0.199 -1.985 0.936 N02 H0Z 2 H0Z C04 C2 C 0 1 N N N 144.595 134.269 149.461 -0.702 -2.533 1.963 C04 H0Z 3 H0Z C05 C3 C 0 1 N N N 143.454 135.219 149.747 -1.628 -1.414 2.443 C05 H0Z 4 H0Z C06 C4 C 0 1 Y N N 143.097 136.021 148.522 -2.263 -0.730 1.259 C06 H0Z 5 H0Z C07 C5 C 0 1 Y N N 143.368 135.530 147.236 -1.754 -0.866 -0.015 C07 H0Z 6 H0Z C08 C6 C 0 1 Y N N 142.953 136.255 146.116 -2.364 -0.213 -1.076 C08 H0Z 7 H0Z C09 C7 C 0 1 Y N N 142.319 137.460 146.304 -3.484 0.572 -0.865 C09 H0Z 8 H0Z O10 O1 O 0 1 N N N 141.871 138.348 145.353 -4.255 1.302 -1.723 O10 H0Z 9 H0Z C11 C8 C 0 1 N N N 141.289 139.429 146.081 -5.484 1.553 -1.016 C11 H0Z 10 H0Z O12 O2 O 0 1 N N N 141.441 139.164 147.476 -5.095 1.520 0.370 O12 H0Z 11 H0Z C13 C9 C 0 1 Y N N 142.077 137.946 147.555 -4.000 0.706 0.421 C13 H0Z 12 H0Z C14 C10 C 0 1 Y N N 142.450 137.246 148.678 -3.386 0.055 1.476 C14 H0Z 13 H0Z C15 C11 C 0 1 N N S 144.146 134.241 147.035 -0.544 -1.716 -0.300 C15 H0Z 14 H0Z C16 C12 C 0 1 N N R 145.523 134.536 146.396 0.367 -0.984 -1.287 C16 H0Z 15 H0Z O17 O3 O 0 1 N N N 145.988 135.838 146.872 1.457 -1.854 -1.700 O17 H0Z 16 H0Z C18 C13 C 0 1 N N N 146.347 136.640 145.836 2.625 -1.293 -1.343 C18 H0Z 17 H0Z O19 O4 O 0 1 N N N 146.772 137.751 146.022 3.720 -1.778 -1.550 O19 H0Z 18 H0Z C20 C14 C 0 1 Y N N 146.117 135.905 144.586 2.387 -0.009 -0.665 C20 H0Z 19 H0Z C21 C15 C 0 1 Y N N 146.331 136.247 143.254 3.252 0.943 -0.112 C21 H0Z 20 H0Z O22 O5 O 0 1 N N N 146.884 137.390 142.720 4.610 0.988 -0.023 O22 H0Z 21 H0Z C23 C16 C 0 1 N N N 146.878 137.186 141.306 4.897 1.973 0.987 C23 H0Z 22 H0Z O24 O6 O 0 1 N N N 146.313 135.902 141.031 3.760 2.856 0.936 O24 H0Z 23 H0Z C25 C17 C 0 1 Y N N 145.994 135.364 142.256 2.727 2.091 0.477 C25 H0Z 24 H0Z C26 C18 C 0 1 Y N N 145.439 134.128 142.539 1.356 2.286 0.515 C26 H0Z 25 H0Z C27 C19 C 0 1 Y N N 145.241 133.789 143.868 0.500 1.342 -0.031 C27 H0Z 26 H0Z C28 C20 C 0 1 Y N N 145.582 134.663 144.896 1.005 0.207 -0.617 C28 H0Z 27 H0Z H1 H1 H 0 1 N N N 143.417 131.965 149.429 1.014 -3.680 0.001 H1 H0Z 28 H0Z H2 H2 H 0 1 N N N 142.294 133.089 148.591 2.152 -2.333 0.245 H2 H0Z 29 H0Z H3 H3 H 0 1 N N N 143.164 131.826 147.656 1.651 -3.336 1.628 H3 H0Z 30 H0Z H5 H5 H 0 1 N N N 144.729 133.601 150.325 -1.295 -3.341 1.536 H5 H0Z 31 H0Z H6 H6 H 0 1 N N N 145.514 134.853 149.303 -0.116 -2.908 2.802 H6 H0Z 32 H0Z H7 H7 H 0 1 N N N 143.752 135.906 150.552 -2.407 -1.837 3.078 H7 H0Z 33 H0Z H8 H8 H 0 1 N N N 142.575 134.639 150.066 -1.051 -0.686 3.013 H8 H0Z 34 H0Z H9 H9 H 0 1 N N N 143.127 135.875 145.120 -1.962 -0.317 -2.073 H9 H0Z 35 H0Z H10 H10 H 0 1 N N N 141.800 140.369 145.823 -5.884 2.533 -1.278 H10 H0Z 36 H0Z H11 H11 H 0 1 N N N 142.245 137.638 149.663 -3.784 0.158 2.475 H11 H0Z 37 H0Z H12 H12 H 0 1 N N N 143.582 133.622 146.322 -0.863 -2.661 -0.739 H12 H0Z 38 H0Z H13 H13 H 0 1 N N N 146.229 133.755 146.716 -0.206 -0.663 -2.157 H13 H0Z 39 H0Z H14 H14 H 0 1 N N N 146.274 137.968 140.822 4.975 1.505 1.968 H14 H0Z 40 H0Z H15 H15 H 0 1 N N N 145.168 133.447 141.746 0.952 3.177 0.973 H15 H0Z 41 H0Z H16 H16 H 0 1 N N N 144.814 132.827 144.111 -0.568 1.501 0.002 H16 H0Z 42 H0Z H18 H18 H 0 1 N N N 140.221 139.512 145.833 -6.214 0.772 -1.227 H18 H0Z 43 H0Z H4 H4 H 0 1 N N N 147.908 137.227 140.922 5.814 2.512 0.747 H4 H0Z 44 # 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 H0Z O24 C25 SING N N 1 H0Z C23 O22 SING N N 2 H0Z C25 C26 SING Y N 3 H0Z C25 C21 DOUB Y N 4 H0Z C26 C27 DOUB Y N 5 H0Z O22 C21 SING N N 6 H0Z C21 C20 SING Y N 7 H0Z C27 C28 SING Y N 8 H0Z C20 C28 DOUB Y N 9 H0Z C20 C18 SING N N 10 H0Z C28 C16 SING N N 11 H0Z O10 C11 SING N N 12 H0Z O10 C09 SING N N 13 H0Z C18 O19 DOUB N N 14 H0Z C18 O17 SING N N 15 H0Z C11 O12 SING N N 16 H0Z C08 C09 SING Y N 17 H0Z C08 C07 DOUB Y N 18 H0Z C09 C13 DOUB Y N 19 H0Z C16 O17 SING N N 20 H0Z C16 C15 SING N N 21 H0Z C15 C07 SING N N 22 H0Z C15 N02 SING N N 23 H0Z C07 C06 SING Y N 24 H0Z O12 C13 SING N N 25 H0Z C13 C14 SING Y N 26 H0Z N02 C01 SING N N 27 H0Z N02 C04 SING N N 28 H0Z C06 C14 DOUB Y N 29 H0Z C06 C05 SING N N 30 H0Z C04 C05 SING N N 31 H0Z C01 H1 SING N N 32 H0Z C01 H2 SING N N 33 H0Z C01 H3 SING N N 34 H0Z C04 H5 SING N N 35 H0Z C04 H6 SING N N 36 H0Z C05 H7 SING N N 37 H0Z C05 H8 SING N N 38 H0Z C08 H9 SING N N 39 H0Z C11 H10 SING N N 40 H0Z C14 H11 SING N N 41 H0Z C15 H12 SING N N 42 H0Z C16 H13 SING N N 43 H0Z C23 H14 SING N N 44 H0Z C26 H15 SING N N 45 H0Z C27 H16 SING N N 46 H0Z O24 C23 SING N N 47 H0Z C11 H18 SING N N 48 H0Z C23 H4 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 H0Z InChI InChI 1.03 "InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1" H0Z InChIKey InChI 1.03 IYGYMKDQCDOMRE-ZWKOTPCHSA-N H0Z SMILES_CANONICAL CACTVS 3.385 "CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45" H0Z SMILES CACTVS 3.385 "CN1CCc2cc3OCOc3cc2[CH]1[CH]4OC(=O)c5c6OCOc6ccc45" H0Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCc2cc3c(cc2[C@H]1[C@H]4c5ccc6c(c5C(=O)O4)OCO6)OCO3" H0Z SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCc2cc3c(cc2C1C4c5ccc6c(c5C(=O)O4)OCO6)OCO3" # 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 H0Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6~{R})-6-[(5~{S})-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6~{H}-furo[3,4-g][1,3]benzodioxol-8-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 H0Z "Create component" 2018-11-01 EBI H0Z "Initial release" 2019-01-02 RCSB #