data_47H # _chem_comp.id 47H _chem_comp.name "6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-12 _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 217.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 47H _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4Y4B _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 47H C4 C1 C 0 1 Y N N -4.468 1.290 10.676 -0.319 -0.672 -0.361 C4 47H 1 47H C5 C2 C 0 1 Y N N -4.014 -0.029 10.467 -0.257 0.712 -0.131 C5 47H 2 47H C6 C3 C 0 1 Y N N -2.650 -0.270 10.272 0.976 1.328 0.061 C6 47H 3 47H C7 C4 C 0 1 Y N N -1.785 0.802 10.288 2.134 0.571 0.021 C7 47H 4 47H C8 C5 C 0 1 Y N N -2.233 2.082 10.479 2.068 -0.803 -0.210 C8 47H 5 47H C9 C6 C 0 1 Y N N -3.568 2.358 10.674 0.840 -1.422 -0.397 C9 47H 6 47H C10 C7 C 0 1 N N N -0.014 2.164 10.220 4.144 -0.306 0.444 C10 47H 7 47H N N1 N 0 1 N N N -5.818 1.509 10.900 -1.578 -1.255 -0.544 N 47H 8 47H O O1 O 0 1 N N N -1.182 2.968 10.406 3.336 -1.308 -0.201 O 47H 9 47H O1 O2 O 0 1 N N N -0.417 0.797 10.128 3.445 0.924 0.176 O1 47H 10 47H C1 C8 C 0 1 N N N -5.022 -1.070 10.450 -1.515 1.483 -0.105 C1 47H 11 47H H1 H1 H 0 1 N N N -2.283 -1.273 10.113 1.030 2.392 0.239 H1 47H 12 47H H2 H2 H 0 1 N N N -3.909 3.372 10.821 0.791 -2.486 -0.575 H2 47H 13 47H C2 C9 C 0 1 N N N ? ? ? -2.674 0.847 0.014 C2 47H 14 47H C3 C10 C 0 1 N N N ? ? ? -2.730 -0.652 0.139 C3 47H 15 47H C11 C11 C 0 1 N N N ? ? ? -4.023 -1.167 -0.497 C11 47H 16 47H C12 C12 C 0 1 N N N ? ? ? -2.704 -1.040 1.618 C12 47H 17 47H H3 H3 H 0 1 N N N 0.666 2.294 11.075 4.198 -0.490 1.517 H3 47H 18 47H H4 H4 H 0 1 N N N 0.499 2.463 9.294 5.144 -0.283 0.010 H4 47H 19 47H H5 H5 H 0 1 N N N -6.404 0.793 11.279 -1.687 -2.037 -1.107 H5 47H 20 47H H7 H7 H 0 1 N N N ? ? ? -3.593 1.415 0.022 H7 47H 21 47H H8 H8 H 0 1 N N N ? ? ? -4.069 -2.251 -0.400 H8 47H 22 47H H9 H9 H 0 1 N N N ? ? ? -4.879 -0.720 0.009 H9 47H 23 47H H10 H10 H 0 1 N N N ? ? ? -4.042 -0.895 -1.552 H10 47H 24 47H H11 H11 H 0 1 N N N ? ? ? -1.782 -0.678 2.073 H11 47H 25 47H H12 H12 H 0 1 N N N ? ? ? -3.559 -0.594 2.126 H12 47H 26 47H H13 H13 H 0 1 N N N ? ? ? -2.754 -2.125 1.710 H13 47H 27 47H C13 C13 C 0 1 N N N ? ? ? -1.484 2.986 -0.212 C13 47H 28 47H H6 H6 H 0 1 N N N ? ? ? -1.542 3.277 -1.261 H6 47H 29 47H H14 H14 H 0 1 N N N ? ? ? -2.332 3.407 0.329 H14 47H 30 47H H15 H15 H 0 1 N N N ? ? ? -0.556 3.362 0.219 H15 47H 31 # 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 47H O1 C10 SING N N 1 47H O1 C7 SING N N 2 47H C10 O SING N N 3 47H C6 C7 SING Y N 4 47H C6 C5 DOUB Y N 5 47H C7 C8 DOUB Y N 6 47H O C8 SING N N 7 47H C1 C5 SING N N 8 47H C5 C4 SING Y N 9 47H C8 C9 SING Y N 10 47H C9 C4 DOUB Y N 11 47H C4 N SING N N 12 47H C6 H1 SING N N 13 47H C9 H2 SING N N 14 47H C1 C2 DOUB N N 15 47H C2 C3 SING N N 16 47H N C3 SING N N 17 47H C3 C11 SING N N 18 47H C3 C12 SING N N 19 47H C10 H3 SING N N 20 47H C10 H4 SING N N 21 47H N H5 SING N N 22 47H C2 H7 SING N N 23 47H C11 H8 SING N N 24 47H C11 H9 SING N N 25 47H C11 H10 SING N N 26 47H C12 H11 SING N N 27 47H C12 H12 SING N N 28 47H C12 H13 SING N N 29 47H C1 C13 SING N N 30 47H C13 H6 SING N N 31 47H C13 H14 SING N N 32 47H C13 H15 SING N N 33 # 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 47H SMILES ACDLabs 12.01 "O1c3c(OC1)cc2NC(C=C(c2c3)C)(C)C" 47H InChI InChI 1.03 "InChI=1S/C13H15NO2/c1-8-6-13(2,3)14-10-5-12-11(4-9(8)10)15-7-16-12/h4-6,14H,7H2,1-3H3" 47H InChIKey InChI 1.03 JAMOHNXWLCCTQU-UHFFFAOYSA-N 47H SMILES_CANONICAL CACTVS 3.385 "CC1=CC(C)(C)Nc2cc3OCOc3cc12" 47H SMILES CACTVS 3.385 "CC1=CC(C)(C)Nc2cc3OCOc3cc12" 47H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1=CC(Nc2c1cc3c(c2)OCO3)(C)C" 47H SMILES "OpenEye OEToolkits" 1.9.2 "CC1=CC(Nc2c1cc3c(c2)OCO3)(C)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 47H "SYSTEMATIC NAME" ACDLabs 12.01 "6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline" 47H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6,6,8-trimethyl-5H-[1,3]dioxolo[4,5-g]quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 47H "Create component" 2015-02-11 EBI 47H "Initial release" 2016-02-17 RCSB #