data_GHT # _chem_comp.id GHT _chem_comp.name Boldine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-17 _chem_comp.pdbx_modified_date 2019-08-02 _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 325.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GHT _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 6HNY _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 GHT C10 C1 C 0 1 N N N -22.662 17.656 -19.551 3.340 -2.620 -1.326 C10 GHT 1 GHT C11 C2 C 0 1 N N N -22.026 15.677 -19.911 3.959 -1.602 0.780 C11 GHT 2 GHT C12 C3 C 0 1 N N N -21.819 14.221 -19.337 4.187 -0.235 0.128 C12 GHT 3 GHT C13 C4 C 0 1 Y N N -22.052 14.102 -17.833 2.883 0.523 0.128 C13 GHT 4 GHT C01 C5 C 0 1 N N N -23.094 16.163 -10.561 -4.398 1.646 0.104 C01 GHT 5 GHT O02 O1 O 0 1 N N N -23.363 17.445 -11.200 -4.402 0.218 0.080 O02 GHT 6 GHT C03 C6 C 0 1 Y N N -23.141 17.509 -12.605 -3.191 -0.402 0.075 C03 GHT 7 GHT C04 C7 C 0 1 Y N N -22.929 16.316 -13.379 -2.036 0.350 0.093 C04 GHT 8 GHT C05 C8 C 0 1 Y N N -22.712 16.353 -14.744 -0.792 -0.286 0.089 C05 GHT 9 GHT C06 C9 C 0 1 Y N N -22.706 17.685 -15.416 -0.720 -1.697 0.064 C06 GHT 10 GHT C07 C10 C 0 1 Y N N -22.486 17.791 -16.900 0.531 -2.354 0.057 C07 GHT 11 GHT C08 C11 C 0 1 Y N N -22.200 16.491 -17.717 1.698 -1.660 0.072 C08 GHT 12 GHT N09 N1 N 0 1 N N N -22.742 16.524 -19.100 2.918 -2.337 0.052 N09 GHT 13 GHT C14 C12 C 0 1 Y N N -22.054 12.755 -17.242 2.861 1.885 0.152 C14 GHT 14 GHT C15 C13 C 0 1 Y N N -22.280 12.630 -15.822 1.650 2.576 0.154 C15 GHT 15 GHT C16 C14 C 0 1 Y N N -22.493 13.756 -15.008 0.446 1.891 0.134 C16 GHT 16 GHT O17 O2 O 0 1 N N N -22.706 13.532 -13.618 -0.731 2.572 0.137 O17 GHT 17 GHT C18 C15 C 0 1 N N N -24.027 13.153 -13.316 -1.283 2.920 -1.134 C18 GHT 18 GHT C19 C16 C 0 1 Y N N -22.487 15.075 -15.573 0.451 0.492 0.109 C19 GHT 19 GHT C20 C17 C 0 1 Y N N -22.265 15.186 -17.071 1.681 -0.198 0.103 C20 GHT 20 GHT O21 O3 O 0 1 N N N -22.279 11.322 -15.244 1.651 3.936 0.178 O21 GHT 21 GHT C22 C18 C 0 1 Y N N -22.908 18.859 -14.668 -1.909 -2.444 0.047 C22 GHT 22 GHT C23 C19 C 0 1 Y N N -23.130 18.792 -13.269 -3.125 -1.800 0.052 C23 GHT 23 GHT O24 O4 O 0 1 N N N -23.329 19.918 -12.549 -4.274 -2.528 0.034 O24 GHT 24 GHT H1 H1 H 0 1 N N N -23.231 18.347 -18.912 4.285 -3.163 -1.312 H1 GHT 25 GHT H2 H2 H 0 1 N N N -21.607 17.966 -19.578 2.581 -3.225 -1.822 H2 GHT 26 GHT H3 H3 H 0 1 N N N -23.076 17.675 -20.570 3.468 -1.682 -1.867 H3 GHT 27 GHT H4 H4 H 0 1 N N N -21.034 16.122 -20.078 4.887 -2.173 0.758 H4 GHT 28 GHT H5 H5 H 0 1 N N N -22.557 15.593 -20.871 3.646 -1.462 1.815 H5 GHT 29 GHT H6 H6 H 0 1 N N N -22.520 13.545 -19.849 4.933 0.321 0.696 H6 GHT 30 GHT H7 H7 H 0 1 N N N -20.786 13.909 -19.552 4.530 -0.372 -0.897 H7 GHT 31 GHT H8 H8 H 0 1 N N N -23.301 16.239 -9.483 -5.425 2.012 0.105 H8 GHT 32 GHT H9 H9 H 0 1 N N N -23.739 15.390 -11.005 -3.888 1.994 1.002 H9 GHT 33 GHT H10 H10 H 0 1 N N N -22.039 15.892 -10.713 -3.880 2.023 -0.778 H10 GHT 34 GHT H11 H11 H 0 1 N N N -22.940 15.359 -12.878 -2.093 1.428 0.112 H11 GHT 35 GHT H12 H12 H 0 1 N N N -22.525 18.751 -17.393 0.560 -3.434 0.038 H12 GHT 36 GHT H13 H13 H 0 1 N N N -21.890 11.881 -17.855 3.790 2.434 0.169 H13 GHT 37 GHT H14 H14 H 0 1 N N N -24.125 12.996 -12.232 -0.580 3.553 -1.675 H14 GHT 38 GHT H15 H15 H 0 1 N N N -24.718 13.947 -13.635 -1.472 2.013 -1.708 H15 GHT 39 GHT H16 H16 H 0 1 N N N -24.271 12.220 -13.845 -2.219 3.459 -0.988 H16 GHT 40 GHT H17 H17 H 0 1 N N N -22.439 11.388 -14.310 1.658 4.345 -0.698 H17 GHT 41 GHT H18 H18 H 0 1 N N N -22.894 19.819 -15.163 -1.870 -3.523 0.030 H18 GHT 42 GHT H19 H19 H 0 1 N N N -23.461 19.691 -11.636 -4.610 -2.753 0.913 H19 GHT 43 # # 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 GHT C11 C12 SING N N 1 GHT C11 N09 SING N N 2 GHT C10 N09 SING N N 3 GHT C12 C13 SING N N 4 GHT N09 C08 SING N N 5 GHT C13 C14 DOUB Y N 6 GHT C13 C20 SING Y N 7 GHT C08 C20 DOUB Y N 8 GHT C08 C07 SING Y N 9 GHT C14 C15 SING Y N 10 GHT C20 C19 SING Y N 11 GHT C07 C06 DOUB Y N 12 GHT C15 O21 SING N N 13 GHT C15 C16 DOUB Y N 14 GHT C19 C16 SING Y N 15 GHT C19 C05 DOUB Y N 16 GHT C06 C05 SING Y N 17 GHT C06 C22 SING Y N 18 GHT C16 O17 SING N N 19 GHT C05 C04 SING Y N 20 GHT C22 C23 DOUB Y N 21 GHT O17 C18 SING N N 22 GHT C04 C03 DOUB Y N 23 GHT C23 C03 SING Y N 24 GHT C23 O24 SING N N 25 GHT C03 O02 SING N N 26 GHT O02 C01 SING N N 27 GHT C10 H1 SING N N 28 GHT C10 H2 SING N N 29 GHT C10 H3 SING N N 30 GHT C11 H4 SING N N 31 GHT C11 H5 SING N N 32 GHT C12 H6 SING N N 33 GHT C12 H7 SING N N 34 GHT C01 H8 SING N N 35 GHT C01 H9 SING N N 36 GHT C01 H10 SING N N 37 GHT C04 H11 SING N N 38 GHT C07 H12 SING N N 39 GHT C14 H13 SING N N 40 GHT C18 H14 SING N N 41 GHT C18 H15 SING N N 42 GHT C18 H16 SING N N 43 GHT O21 H17 SING N N 44 GHT C22 H18 SING N N 45 GHT O24 H19 SING N N 46 # # 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 GHT InChI InChI 1.03 "InChI=1S/C19H19NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h6-9,21-22H,4-5H2,1-3H3" GHT InChIKey InChI 1.03 XPRXRILREFALSL-UHFFFAOYSA-N GHT SMILES_CANONICAL CACTVS 3.385 "COc1cc2c(cc1O)cc3N(C)CCc4cc(O)c(OC)c2c34" GHT SMILES CACTVS 3.385 "COc1cc2c(cc1O)cc3N(C)CCc4cc(O)c(OC)c2c34" GHT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCc2cc(c(c3c2c1cc4c3cc(c(c4)O)OC)OC)O" GHT SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCc2cc(c(c3c2c1cc4c3cc(c(c4)O)OC)OC)O" # _pdbx_chem_comp_identifier.comp_id GHT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9(17),13,15-heptaene-5,15-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 GHT "Create component" 2018-09-17 EBI GHT "Initial release" 2019-08-07 RCSB ##