data_6E3 # _chem_comp.id 6E3 _chem_comp.name "2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-19 _chem_comp.pdbx_modified_date 2017-03-24 _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 192.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6E3 _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 5IUX _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 6E3 O1 O1 O 0 1 N N N 35.536 -7.122 -3.785 -1.667 -2.316 0.003 O1 6E3 1 6E3 C7 C1 C 0 1 N N N 34.189 -2.434 -4.473 -1.766 2.511 -0.003 C7 6E3 2 6E3 C8 C2 C 0 1 N N N 31.280 -3.472 -5.008 1.766 2.511 0.004 C8 6E3 3 6E3 C9 C3 C 0 1 N N N 30.492 -6.603 -5.330 3.612 0.005 -0.001 C9 6E3 4 6E3 N N1 N 0 1 N N N 33.147 -4.623 -3.802 0.000 0.651 -0.001 N 6E3 5 6E3 C3 C4 C 0 1 N N N 34.257 -3.904 -4.272 -1.306 1.076 -0.002 C3 6E3 6 6E3 C4 C5 C 0 1 N N N 35.313 -4.742 -4.339 -2.105 -0.008 -0.000 C4 6E3 7 6E3 C5 C6 C 0 1 N N N 34.909 -6.067 -3.827 -1.283 -1.162 0.001 C5 6E3 8 6E3 C6 C7 C 0 1 N N N 36.695 -4.500 -4.860 -3.612 0.005 0.000 C6 6E3 9 6E3 C1 C8 C 0 1 N N N 31.447 -5.986 -4.351 2.105 -0.008 -0.001 C1 6E3 10 6E3 N1 N2 N 0 1 N N N 33.548 -5.921 -3.470 0.000 -0.750 0.000 N1 6E3 11 6E3 C C9 C 0 1 N N N 32.498 -6.812 -3.749 1.283 -1.162 0.000 C 6E3 12 6E3 O O2 O 0 1 N N N 32.492 -8.003 -3.455 1.667 -2.316 -0.002 O 6E3 13 6E3 C2 C10 C 0 1 N N N 31.890 -4.670 -4.370 1.306 1.076 0.003 C2 6E3 14 6E3 H4 H1 H 0 1 N N N 33.152 -2.092 -4.337 -1.877 2.856 -1.031 H4 6E3 15 6E3 H3 H2 H 0 1 N N N 34.839 -1.933 -3.740 -2.725 2.586 0.511 H3 6E3 16 6E3 H11 H3 H 0 1 N N N 34.526 -2.187 -5.491 -1.030 3.129 0.511 H11 6E3 17 6E3 H6 H4 H 0 1 N N N 31.911 -2.592 -4.815 2.856 2.543 0.001 H6 6E3 18 6E3 H5 H5 H 0 1 N N N 31.200 -3.635 -6.093 1.386 3.015 -0.885 H5 6E3 19 6E3 H7 H6 H 0 1 N N N 30.278 -3.303 -4.588 1.390 3.013 0.895 H7 6E3 20 6E3 H9 H7 H 0 1 N N N 30.325 -7.658 -5.066 3.984 -1.020 -0.001 H9 6E3 21 6E3 H10 H8 H 0 1 N N N 29.535 -6.062 -5.299 3.971 0.521 -0.892 H10 6E3 22 6E3 H8 H9 H 0 1 N N N 30.915 -6.542 -6.343 3.972 0.522 0.888 H8 6E3 23 6E3 H2 H10 H 0 1 N N N 37.293 -5.417 -4.755 -3.976 0.007 -1.027 H2 6E3 24 6E3 H1 H11 H 0 1 N N N 36.642 -4.217 -5.922 -3.983 -0.882 0.515 H1 6E3 25 6E3 H H12 H 0 1 N N N 37.166 -3.688 -4.287 -3.968 0.898 0.513 H 6E3 26 # 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 6E3 C9 C1 SING N N 1 6E3 C8 C2 SING N N 2 6E3 C6 C4 SING N N 3 6E3 C7 C3 SING N N 4 6E3 C2 C1 DOUB N N 5 6E3 C2 N SING N N 6 6E3 C1 C SING N N 7 6E3 C4 C3 DOUB N N 8 6E3 C4 C5 SING N N 9 6E3 C3 N SING N N 10 6E3 C5 O1 DOUB N N 11 6E3 C5 N1 SING N N 12 6E3 N N1 SING N N 13 6E3 C N1 SING N N 14 6E3 C O DOUB N N 15 6E3 C7 H4 SING N N 16 6E3 C7 H3 SING N N 17 6E3 C7 H11 SING N N 18 6E3 C8 H6 SING N N 19 6E3 C8 H5 SING N N 20 6E3 C8 H7 SING N N 21 6E3 C9 H9 SING N N 22 6E3 C9 H10 SING N N 23 6E3 C9 H8 SING N N 24 6E3 C6 H2 SING N N 25 6E3 C6 H1 SING N N 26 6E3 C6 H SING N N 27 # 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 6E3 SMILES ACDLabs 12.01 "O=C1C(=C(C)N2N1C(C(C)=C2C)=O)C" 6E3 InChI InChI 1.03 "InChI=1S/C10H12N2O2/c1-5-7(3)11-8(4)6(2)10(14)12(11)9(5)13/h1-4H3" 6E3 InChIKey InChI 1.03 VWKNUUOGGLNRNZ-UHFFFAOYSA-N 6E3 SMILES_CANONICAL CACTVS 3.385 "CC1=C(C)C(=O)N2N1C(=C(C)C2=O)C" 6E3 SMILES CACTVS 3.385 "CC1=C(C)C(=O)N2N1C(=C(C)C2=O)C" 6E3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=C(N2C(=C(C(=O)N2C1=O)C)C)C" 6E3 SMILES "OpenEye OEToolkits" 2.0.4 "CC1=C(N2C(=C(C(=O)N2C1=O)C)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 6E3 "SYSTEMATIC NAME" ACDLabs 12.01 "2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione" 6E3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1,2,6,7-tetramethylpyrazolo[1,2-a]pyrazole-3,5-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 6E3 "Create component" 2016-03-19 EBI 6E3 "Initial release" 2017-03-29 RCSB #