data_9OF # _chem_comp.id 9OF _chem_comp.name "8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-14 _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 255.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9OF _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 6A1F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 9OF C7 C1 C 0 1 Y N N -16.781 14.416 -37.919 -1.779 0.036 -0.010 C7 9OF 1 9OF C4 C2 C 0 1 Y N N -14.697 12.933 -38.854 -2.465 -2.553 0.096 C4 9OF 2 9OF C5 C3 C 0 1 Y N N -17.237 12.587 -36.288 0.619 -0.575 0.065 C5 9OF 3 9OF C6 C4 C 0 1 Y N N -18.091 13.426 -35.576 0.959 0.746 0.367 C6 9OF 4 9OF C3 C5 C 0 1 Y N N -18.889 12.882 -34.574 2.284 1.127 0.368 C3 9OF 5 9OF C2 C6 C 0 1 Y N N -17.999 10.689 -34.970 2.940 -1.123 -0.186 C2 9OF 6 9OF C1 C7 C 0 1 Y N N -17.201 11.219 -35.979 1.616 -1.508 -0.200 C1 9OF 7 9OF C8 C8 C 0 1 Y N N -18.839 11.533 -34.286 3.276 0.196 0.091 C8 9OF 8 9OF C9 C9 C 0 1 Y N N -16.444 13.171 -37.367 -0.809 -0.958 0.047 C9 9OF 9 9OF C10 C10 C 0 1 Y N N -15.963 14.808 -38.985 -3.118 -0.342 0.002 C10 9OF 10 9OF C11 C11 C 0 1 N N N -18.142 14.897 -35.877 -0.115 1.739 0.721 C11 9OF 11 9OF C12 C12 C 0 1 N N N -17.963 15.220 -37.367 -1.381 1.482 -0.091 C12 9OF 12 9OF C13 C13 C 0 1 N N N -19.204 14.831 -38.132 -2.516 2.349 0.458 C13 9OF 13 9OF C14 C14 C 0 1 N N N -17.825 16.756 -37.431 -1.126 1.854 -1.553 C14 9OF 14 9OF C15 C15 C 0 1 N N N -19.675 9.717 -33.072 5.550 -0.432 -0.200 C15 9OF 15 9OF N16 N1 N 0 1 Y N N -15.404 12.426 -37.846 -1.186 -2.234 0.092 N16 9OF 16 9OF N17 N2 N 0 1 Y N N -14.928 14.084 -39.468 -3.414 -1.640 0.055 N17 9OF 17 9OF N18 N3 N 0 1 N N N -16.175 15.996 -39.669 -4.123 0.612 -0.041 N18 9OF 18 9OF O19 O1 O 0 1 N N N -19.687 11.122 -33.252 4.580 0.576 0.093 O19 9OF 19 9OF H1 H1 H 0 1 N N N -13.857 12.352 -39.204 -2.744 -3.596 0.133 H1 9OF 20 9OF H2 H2 H 0 1 N N N -19.555 13.523 -34.015 2.550 2.152 0.583 H2 9OF 21 9OF H3 H3 H 0 1 N N N -17.959 9.637 -34.730 3.716 -1.846 -0.392 H3 9OF 22 9OF H4 H4 H 0 1 N N N -16.543 10.566 -36.534 1.353 -2.533 -0.416 H4 9OF 23 9OF H5 H5 H 0 1 N N N -17.340 15.396 -35.313 -0.346 1.653 1.783 H5 9OF 24 9OF H6 H6 H 0 1 N N N -19.118 15.286 -35.550 0.245 2.747 0.513 H6 9OF 25 9OF H7 H7 H 0 1 N N N -20.065 15.399 -37.749 -2.982 1.845 1.305 H7 9OF 26 9OF H8 H8 H 0 1 N N N -19.062 15.056 -39.199 -2.116 3.309 0.783 H8 9OF 27 9OF H9 H9 H 0 1 N N N -19.390 13.754 -38.006 -3.260 2.511 -0.322 H9 9OF 28 9OF H10 H10 H 0 1 N N N -16.926 17.067 -36.879 -2.035 1.692 -2.132 H10 9OF 29 9OF H11 H11 H 0 1 N N N -17.739 17.073 -38.481 -0.837 2.903 -1.616 H11 9OF 30 9OF H12 H12 H 0 1 N N N -18.712 17.223 -36.978 -0.325 1.232 -1.952 H12 9OF 31 9OF H13 H13 H 0 1 N N N -20.355 9.446 -32.251 5.477 -1.231 0.538 H13 9OF 32 9OF H14 H14 H 0 1 N N N -20.006 9.226 -33.999 5.364 -0.837 -1.194 H14 9OF 33 9OF H15 H15 H 0 1 N N N -18.655 9.388 -32.827 6.549 0.004 -0.166 H15 9OF 34 9OF H16 H16 H 0 1 N N N -15.502 16.083 -40.403 -4.099 1.312 -0.712 H16 9OF 35 9OF H17 H17 H 0 1 N N N -17.096 15.996 -40.059 -4.851 0.579 0.600 H17 9OF 36 # 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 9OF N18 C10 SING N N 1 9OF N17 C10 DOUB Y N 2 9OF N17 C4 SING Y N 3 9OF C10 C7 SING Y N 4 9OF C4 N16 DOUB Y N 5 9OF C13 C12 SING N N 6 9OF C7 C9 DOUB Y N 7 9OF C7 C12 SING N N 8 9OF N16 C9 SING Y N 9 9OF C14 C12 SING N N 10 9OF C9 C5 SING N N 11 9OF C12 C11 SING N N 12 9OF C5 C1 DOUB Y N 13 9OF C5 C6 SING Y N 14 9OF C1 C2 SING Y N 15 9OF C11 C6 SING N N 16 9OF C6 C3 DOUB Y N 17 9OF C2 C8 DOUB Y N 18 9OF C3 C8 SING Y N 19 9OF C8 O19 SING N N 20 9OF O19 C15 SING N N 21 9OF C4 H1 SING N N 22 9OF C3 H2 SING N N 23 9OF C2 H3 SING N N 24 9OF C1 H4 SING N N 25 9OF C11 H5 SING N N 26 9OF C11 H6 SING N N 27 9OF C13 H7 SING N N 28 9OF C13 H8 SING N N 29 9OF C13 H9 SING N N 30 9OF C14 H10 SING N N 31 9OF C14 H11 SING N N 32 9OF C14 H12 SING N N 33 9OF C15 H13 SING N N 34 9OF C15 H14 SING N N 35 9OF C15 H15 SING N N 36 9OF N18 H16 SING N N 37 9OF N18 H17 SING N N 38 # 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 9OF SMILES ACDLabs 12.01 "c23c(c1ccc(cc1CC2(C)C)OC)ncnc3N" 9OF InChI InChI 1.03 "InChI=1S/C15H17N3O/c1-15(2)7-9-6-10(19-3)4-5-11(9)13-12(15)14(16)18-8-17-13/h4-6,8H,7H2,1-3H3,(H2,16,17,18)" 9OF InChIKey InChI 1.03 JWHJIHHTDSIYQK-UHFFFAOYSA-N 9OF SMILES_CANONICAL CACTVS 3.385 "COc1ccc2c(CC(C)(C)c3c(N)ncnc23)c1" 9OF SMILES CACTVS 3.385 "COc1ccc2c(CC(C)(C)c3c(N)ncnc23)c1" 9OF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(Cc2cc(ccc2-c3c1c(ncn3)N)OC)C" 9OF SMILES "OpenEye OEToolkits" 2.0.6 "CC1(Cc2cc(ccc2-c3c1c(ncn3)N)OC)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 9OF "SYSTEMATIC NAME" ACDLabs 12.01 "8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine" 9OF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-methoxy-5,5-dimethyl-6~{H}-benzo[h]quinazolin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9OF "Create component" 2018-06-14 PDBJ 9OF "Initial release" 2018-10-03 RCSB #