data_9UM # _chem_comp.id 9UM _chem_comp.name "3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 Br N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-10 _chem_comp.pdbx_modified_date 2017-12-29 _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 271.111 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9UM _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 5W30 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 9UM C1 C1 C 0 1 N N N 22.439 -69.971 20.244 -2.800 0.042 -0.286 C1 9UM 1 9UM C2 C2 C 0 1 N N N 22.055 -71.343 20.190 -2.480 1.394 -0.009 C2 9UM 2 9UM C3 C3 C 0 1 N N N 21.198 -71.485 19.078 -1.196 1.446 0.394 C3 9UM 3 9UM C4 C4 C 0 1 N N N 20.407 -69.520 17.412 0.438 -0.578 0.632 C4 9UM 4 9UM C5 C5 C 0 1 N N N 20.782 -68.151 17.500 0.154 -1.869 0.374 C5 9UM 5 9UM C6 C6 C 0 1 N N N 21.667 -68.038 18.614 -1.198 -1.948 -0.045 C6 9UM 6 9UM C7 C7 C 0 1 N N N 20.338 -67.035 16.596 1.106 -3.029 0.515 C7 9UM 7 9UM C8 C8 C 0 1 N N N 19.508 -70.140 16.401 1.766 -0.044 1.104 C8 9UM 8 9UM C9 C9 C 0 1 N N N 20.545 -72.751 18.639 -0.446 2.692 0.790 C9 9UM 9 9UM C10 C10 C 0 1 N N N 22.472 -72.451 21.116 -3.413 2.570 -0.144 C10 9UM 10 9UM N1 N1 N 0 1 N N N 21.034 -70.225 18.463 -0.687 0.171 0.384 N1 9UM 11 9UM N2 N2 N 0 1 N N N 21.801 -69.307 19.188 -1.702 -0.698 -0.039 N2 9UM 12 9UM O1 O1 O 0 1 N N N 23.177 -69.411 21.044 -3.875 -0.377 -0.673 O1 9UM 13 9UM O2 O2 O 0 1 N N N 22.221 -67.038 19.060 -1.793 -2.961 -0.360 O2 9UM 14 9UM BR1 BR1 BR 0 0 N Y N 20.428 -70.298 15.161 2.815 0.563 -0.444 BR1 9UM 15 9UM H1 H1 H 0 1 N N N 20.801 -66.092 16.922 1.101 -3.380 1.546 H1 9UM 16 9UM H2 H2 H 0 1 N N N 20.645 -67.256 15.563 0.792 -3.838 -0.146 H2 9UM 17 9UM H3 H3 H 0 1 N N N 19.243 -66.941 16.641 2.112 -2.708 0.244 H3 9UM 18 9UM H4 H4 H 0 1 N N N 19.140 -71.117 16.747 1.601 0.793 1.782 H4 9UM 19 9UM H5 H5 H 0 1 N N N 18.653 -69.484 16.178 2.310 -0.833 1.624 H5 9UM 20 9UM H6 H6 H 0 1 N N N 20.854 -73.573 19.302 -1.105 3.556 0.700 H6 9UM 21 9UM H7 H7 H 0 1 N N N 19.452 -72.635 18.685 -0.107 2.599 1.822 H7 9UM 22 9UM H8 H8 H 0 1 N N N 20.846 -72.980 17.606 0.415 2.822 0.135 H8 9UM 23 9UM H9 H9 H 0 1 N N N 23.142 -72.050 21.891 -4.387 2.223 -0.490 H9 9UM 24 9UM H10 H10 H 0 1 N N N 21.581 -72.886 21.592 -3.525 3.058 0.825 H10 9UM 25 9UM H11 H11 H 0 1 N N N 22.998 -73.229 20.543 -3.003 3.279 -0.863 H11 9UM 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 9UM C8 C4 SING N N 1 9UM C7 C5 SING N N 2 9UM C4 C5 DOUB N N 3 9UM C4 N1 SING N N 4 9UM C5 C6 SING N N 5 9UM N1 C3 SING N N 6 9UM N1 N2 SING N N 7 9UM C6 O2 DOUB N N 8 9UM C6 N2 SING N N 9 9UM C9 C3 SING N N 10 9UM C3 C2 DOUB N N 11 9UM N2 C1 SING N N 12 9UM C2 C1 SING N N 13 9UM C2 C10 SING N N 14 9UM C1 O1 DOUB N N 15 9UM C8 BR1 SING N N 16 9UM C7 H1 SING N N 17 9UM C7 H2 SING N N 18 9UM C7 H3 SING N N 19 9UM C8 H4 SING N N 20 9UM C8 H5 SING N N 21 9UM C9 H6 SING N N 22 9UM C9 H7 SING N N 23 9UM C9 H8 SING N N 24 9UM C10 H9 SING N N 25 9UM C10 H10 SING N N 26 9UM C10 H11 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 9UM SMILES ACDLabs 12.01 "C1(=O)C(C)=C(C)N2C(=C(C(=O)N12)C)CBr" 9UM InChI InChI 1.03 "InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3" 9UM InChIKey InChI 1.03 AHEWZZJEDQVLOP-UHFFFAOYSA-N 9UM SMILES_CANONICAL CACTVS 3.385 "CC1=C(C)C(=O)N2N1C(=C(C)C2=O)CBr" 9UM SMILES CACTVS 3.385 "CC1=C(C)C(=O)N2N1C(=C(C)C2=O)CBr" 9UM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C" 9UM SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)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 9UM "SYSTEMATIC NAME" ACDLabs 12.01 "3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione" 9UM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-(bromomethyl)-1,2,6-trimethyl-pyrazolo[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 9UM "Create component" 2017-06-10 RCSB 9UM "Initial release" 2018-01-03 RCSB #