data_RQX # _chem_comp.id RQX _chem_comp.name "2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-25 _chem_comp.pdbx_modified_date 2012-07-06 _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 263.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RQX _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 3VR8 _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 RQX O2 O2 O 0 1 N N N -30.966 -17.731 -46.184 3.168 -2.265 0.848 O2 RQX 1 RQX C7 C7 C 0 1 N N N -30.593 -18.776 -46.758 2.449 -1.373 0.445 C7 RQX 2 RQX C2 C2 C 0 1 N N N -30.523 -20.096 -46.033 1.187 -1.697 -0.253 C2 RQX 3 RQX C1 C1 C 0 1 N N N -30.884 -20.332 -44.601 0.793 -3.136 -0.465 C1 RQX 4 RQX C6 C6 C 0 1 N N N -30.215 -18.655 -48.203 2.832 0.040 0.658 C6 RQX 5 RQX N N N 0 1 N N N -30.266 -17.457 -48.866 4.015 0.349 1.318 N RQX 6 RQX C5 C5 C 0 1 N N N -29.751 -19.879 -48.939 2.026 1.032 0.206 C5 RQX 7 RQX O3 O3 O 0 1 N N N -29.385 -19.788 -50.294 2.374 2.332 0.399 O3 RQX 8 RQX C8 C8 C 0 1 N N N -28.239 -19.029 -50.728 2.694 3.097 -0.765 C8 RQX 9 RQX C4 C4 C 0 1 N N N -29.697 -21.198 -48.198 0.775 0.700 -0.493 C4 RQX 10 RQX O1 O1 O 0 1 N N N -29.316 -22.198 -48.866 0.052 1.588 -0.899 O1 RQX 11 RQX C3 C3 C 0 1 N N N -30.084 -21.308 -46.724 0.394 -0.715 -0.698 C3 RQX 12 RQX C9 C9 C 0 1 N N N -30.074 -22.583 -45.868 -0.888 -1.051 -1.415 C9 RQX 13 RQX C10 C10 C 0 1 N N N -30.636 -23.748 -46.673 -2.032 -1.034 -0.433 C10 RQX 14 RQX C11 C11 C 0 1 N N N -31.940 -24.109 -46.735 -3.081 -0.284 -0.663 C11 RQX 15 RQX C12 C12 C 0 1 N N N -32.998 -23.336 -45.946 -3.091 0.659 -1.838 C12 RQX 16 RQX C13 C13 C 0 1 N N N -32.337 -25.292 -47.635 -4.278 -0.364 0.249 C13 RQX 17 RQX C14 C14 C 0 1 N N N -31.712 -26.667 -47.343 -4.182 0.731 1.314 C14 RQX 18 RQX C15 C15 C 0 1 N N N -31.270 -27.350 -48.627 -5.398 0.650 2.240 C15 RQX 19 RQX H1 H1 H 0 1 N N N -30.731 -21.393 -44.354 1.555 -3.788 -0.038 H1 RQX 20 RQX H2 H2 H 0 1 N N N -30.247 -19.710 -43.955 -0.163 -3.327 0.024 H2 RQX 21 RQX H3 H3 H 0 1 N N N -31.939 -20.066 -44.440 0.701 -3.335 -1.532 H3 RQX 22 RQX H4 H4 H 0 1 N N N -30.592 -16.745 -48.244 4.551 -0.359 1.708 H4 RQX 23 RQX H5 H5 H 0 1 N N N -29.352 -17.219 -49.195 4.303 1.272 1.390 H5 RQX 24 RQX H6 H6 H 0 1 N N N -28.145 -19.099 -51.822 1.804 3.203 -1.386 H6 RQX 25 RQX H7 H7 H 0 1 N N N -28.365 -17.976 -50.437 3.047 4.083 -0.465 H7 RQX 26 RQX H8 H8 H 0 1 N N N -27.331 -19.433 -50.256 3.474 2.588 -1.331 H8 RQX 27 RQX H9 H9 H 0 1 N N N -29.041 -22.812 -45.566 -1.071 -0.315 -2.197 H9 RQX 28 RQX H10 H10 H 0 1 N N N -30.692 -22.426 -44.972 -0.806 -2.042 -1.860 H10 RQX 29 RQX H11 H11 H 0 1 N N N -29.934 -24.337 -47.244 -1.986 -1.641 0.459 H11 RQX 30 RQX H12 H12 H 0 1 N N N -32.513 -22.535 -45.369 -3.402 0.120 -2.733 H12 RQX 31 RQX H13 H13 H 0 1 N N N -33.727 -22.897 -46.643 -3.787 1.474 -1.644 H13 RQX 32 RQX H14 H14 H 0 1 N N N -33.515 -24.021 -45.258 -2.090 1.064 -1.987 H14 RQX 33 RQX H15 H15 H 0 1 N N N -32.066 -25.023 -48.667 -5.189 -0.225 -0.333 H15 RQX 34 RQX H16 H16 H 0 1 N N N -33.428 -25.407 -47.561 -4.302 -1.340 0.734 H16 RQX 35 RQX H17 H17 H 0 1 N N N -32.456 -27.300 -46.837 -3.272 0.592 1.897 H17 RQX 36 RQX H18 H18 H 0 1 N N N -30.838 -26.533 -46.688 -4.159 1.707 0.830 H18 RQX 37 RQX H19 H19 H 0 1 N N N -30.828 -28.329 -48.389 -5.421 -0.326 2.724 H19 RQX 38 RQX H20 H20 H 0 1 N N N -32.140 -27.491 -49.285 -5.329 1.430 2.998 H20 RQX 39 RQX H21 H21 H 0 1 N N N -30.522 -26.724 -49.136 -6.308 0.789 1.657 H21 RQX 40 # 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 RQX C8 O3 SING N N 1 RQX O3 C5 SING N N 2 RQX C5 C6 DOUB N N 3 RQX C5 C4 SING N N 4 RQX O1 C4 DOUB N N 5 RQX N C6 SING N N 6 RQX C15 C14 SING N N 7 RQX C6 C7 SING N N 8 RQX C4 C3 SING N N 9 RQX C13 C14 SING N N 10 RQX C13 C11 SING N N 11 RQX C7 O2 DOUB N N 12 RQX C7 C2 SING N N 13 RQX C11 C10 DOUB N E 14 RQX C11 C12 SING N N 15 RQX C3 C2 DOUB N N 16 RQX C3 C9 SING N N 17 RQX C10 C9 SING N N 18 RQX C2 C1 SING N N 19 RQX C1 H1 SING N N 20 RQX C1 H2 SING N N 21 RQX C1 H3 SING N N 22 RQX N H4 SING N N 23 RQX N H5 SING N N 24 RQX C8 H6 SING N N 25 RQX C8 H7 SING N N 26 RQX C8 H8 SING N N 27 RQX C9 H9 SING N N 28 RQX C9 H10 SING N N 29 RQX C10 H11 SING N N 30 RQX C12 H12 SING N N 31 RQX C12 H13 SING N N 32 RQX C12 H14 SING N N 33 RQX C13 H15 SING N N 34 RQX C13 H16 SING N N 35 RQX C14 H17 SING N N 36 RQX C14 H18 SING N N 37 RQX C15 H19 SING N N 38 RQX C15 H20 SING N N 39 RQX C15 H21 SING N N 40 # 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 RQX SMILES ACDLabs 12.01 "O=C1C(=C(C(=O)C(=C1OC)N)C)C\C=C(/C)CCC" RQX InChI InChI 1.03 "InChI=1S/C15H21NO3/c1-5-6-9(2)7-8-11-10(3)13(17)12(16)15(19-4)14(11)18/h7H,5-6,8,16H2,1-4H3/b9-7+" RQX InChIKey InChI 1.03 FKFYBWHBXHCWCD-VQHVLOKHSA-N RQX SMILES_CANONICAL CACTVS 3.370 "CCCC(/C)=C/CC1=C(C)C(=O)C(=C(OC)C1=O)N" RQX SMILES CACTVS 3.370 "CCCC(C)=CCC1=C(C)C(=O)C(=C(OC)C1=O)N" RQX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC/C(=C/CC1=C(C(=O)C(=C(C1=O)OC)N)C)/C" RQX SMILES "OpenEye OEToolkits" 1.7.6 "CCCC(=CCC1=C(C(=O)C(=C(C1=O)OC)N)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 RQX "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione" RQX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]cyclohexa-2,5-diene-1,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RQX "Create component" 2012-04-25 PDBJ #