data_NIF # _chem_comp.id NIF _chem_comp.name "2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 265.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NIF _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 3NIF _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 NIF C1 C1 C 0 1 N N N 79.617 94.540 92.275 -3.443 0.601 -0.115 C1 NIF 1 NIF N1 N1 N 0 1 N N N 78.889 93.724 93.036 -2.861 -0.543 -0.026 N1 NIF 2 NIF O1 O1 O 0 1 N N N 77.895 91.637 94.528 -1.217 -2.824 0.185 O1 NIF 3 NIF S1 S1 S 0 1 N N N 81.218 93.729 91.783 -2.147 1.808 -0.077 S1 NIF 4 NIF C2 C2 C 0 1 N N N 80.750 92.328 92.678 -0.851 0.608 0.064 C2 NIF 5 NIF N2 N2 N 0 1 N N N 79.526 92.464 93.259 -1.475 -0.601 0.073 N2 NIF 6 NIF C3 C3 C 0 1 N N N 80.891 90.075 93.636 1.254 -0.328 0.251 C3 NIF 7 NIF N3 N3 N 0 1 N N N 81.438 91.222 92.818 0.457 0.738 0.150 N3 NIF 8 NIF C4 C4 C 0 1 N N N 79.690 90.223 94.205 0.682 -1.595 0.264 C4 NIF 9 NIF N4 N4 N 0 1 N N N 83.628 86.782 94.045 5.211 0.589 -0.366 N4 NIF 10 NIF C5 C5 C 0 1 N N N 78.959 91.473 94.024 -0.699 -1.718 0.174 C5 NIF 11 NIF N5 N5 N 0 1 N N N 81.739 88.896 93.703 2.625 -0.174 0.340 N5 NIF 12 NIF C6 C6 C 0 1 N N N 79.222 95.954 91.848 -4.923 0.860 -0.234 C6 NIF 13 NIF C7 C7 C 0 1 N N N 80.362 96.606 91.055 -5.676 -0.472 -0.235 C7 NIF 14 NIF C8 C8 C 0 1 N N N 82.984 88.925 92.987 3.536 -1.190 -0.210 C8 NIF 15 NIF C9 C9 C 0 1 N N N 84.071 88.182 93.759 4.556 -0.491 -1.115 C9 NIF 16 NIF C10 C10 C 0 1 N N N 82.503 86.926 94.993 4.245 1.622 0.034 C10 NIF 17 NIF C11 C11 C 0 1 N N N 81.342 87.722 94.375 3.212 1.009 0.986 C11 NIF 18 NIF H4 H4 H 0 1 N N N 79.264 89.424 94.794 1.304 -2.474 0.345 H4 NIF 19 NIF HN4 HN4 H 0 1 N N N 83.335 86.320 93.208 5.704 0.226 0.436 HN4 NIF 20 NIF H6 H6 H 0 1 N N N 78.323 95.904 91.216 -5.255 1.464 0.610 H6 NIF 21 NIF H6A H6A H 0 1 N N N 79.012 96.557 92.743 -5.125 1.392 -1.164 H6A NIF 22 NIF H7 H7 H 0 1 N N N 80.066 97.622 90.754 -5.344 -1.077 -1.079 H7 NIF 23 NIF H7A H7A H 0 1 N N N 81.263 96.658 91.684 -5.474 -1.005 0.694 H7A NIF 24 NIF H7B H7B H 0 1 N N N 80.575 96.005 90.158 -6.746 -0.285 -0.322 H7B NIF 25 NIF H8 H8 H 0 1 N N N 82.846 88.443 92.008 4.055 -1.696 0.604 H8 NIF 26 NIF H8A H8A H 0 1 N N N 83.294 89.971 92.849 2.967 -1.916 -0.792 H8A NIF 27 NIF H9 H9 H 0 1 N N N 84.264 88.703 94.708 4.046 -0.075 -1.983 H9 NIF 28 NIF H9A H9A H 0 1 N N N 84.992 88.156 93.157 5.305 -1.212 -1.443 H9A NIF 29 NIF H10 H10 H 0 1 N N N 82.140 85.924 95.266 4.769 2.433 0.539 H10 NIF 30 NIF H10A H10A H 0 0 N N N 82.860 87.457 95.888 3.740 2.009 -0.850 H10A NIF 31 NIF H11 H11 H 0 1 N N N 80.660 88.012 95.188 2.430 1.738 1.196 H11 NIF 32 NIF H11A H11A H 0 0 N N N 80.835 87.071 93.648 3.700 0.715 1.916 H11A NIF 33 # 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 NIF C1 N1 DOUB N N 1 NIF C1 S1 SING N N 2 NIF C1 C6 SING N N 3 NIF N1 N2 SING N N 4 NIF O1 C5 DOUB N N 5 NIF S1 C2 SING N N 6 NIF C2 N2 SING N N 7 NIF C2 N3 DOUB N N 8 NIF N2 C5 SING N N 9 NIF C3 N3 SING N N 10 NIF C3 C4 DOUB N N 11 NIF C3 N5 SING N N 12 NIF C4 C5 SING N N 13 NIF N4 C9 SING N N 14 NIF N4 C10 SING N N 15 NIF N5 C8 SING N N 16 NIF N5 C11 SING N N 17 NIF C6 C7 SING N N 18 NIF C8 C9 SING N N 19 NIF C10 C11 SING N N 20 NIF C4 H4 SING N N 21 NIF N4 HN4 SING N N 22 NIF C6 H6 SING N N 23 NIF C6 H6A SING N N 24 NIF C7 H7 SING N N 25 NIF C7 H7A SING N N 26 NIF C7 H7B SING N N 27 NIF C8 H8 SING N N 28 NIF C8 H8A SING N N 29 NIF C9 H9 SING N N 30 NIF C9 H9A SING N N 31 NIF C10 H10 SING N N 32 NIF C10 H10A SING N N 33 NIF C11 H11 SING N N 34 NIF C11 H11A SING N N 35 # 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 NIF SMILES ACDLabs 12.01 "O=C1C=C(N=C2SC(=NN12)CC)N3CCNCC3" NIF SMILES_CANONICAL CACTVS 3.370 "CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3" NIF SMILES CACTVS 3.370 "CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3" NIF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3" NIF SMILES "OpenEye OEToolkits" 1.7.0 "CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3" NIF InChI InChI 1.03 "InChI=1S/C11H15N5OS/c1-2-9-14-16-10(17)7-8(13-11(16)18-9)15-5-3-12-4-6-15/h7,12H,2-6H2,1H3" NIF InChIKey InChI 1.03 WUYNDJNASMITGA-UHFFFAOYSA-N # 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 NIF "SYSTEMATIC NAME" ACDLabs 12.01 "2-ethyl-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one" NIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-ethyl-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NIF "Create component" 2010-06-17 RCSB NIF "Modify descriptor" 2011-06-04 RCSB #