data_HM7 # _chem_comp.id HM7 _chem_comp.name 3-methylthioethane-pyrazinedione _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-18 _chem_comp.pdbx_modified_date 2023-11-03 _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 246.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HM7 _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 2YGI _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 HM7 CBS CBS C 0 1 N N N N N N 0.687 -2.529 2.748 2.406 0.196 0.001 CBS HM7 1 HM7 CBR CBR C 0 1 N N N N N N -0.123 -2.882 1.476 1.801 -1.209 0.003 CBR HM7 2 HM7 CAA CAA C 0 1 N N N N N N 0.730 -2.737 0.281 0.297 -1.108 0.003 CAA HM7 3 HM7 NAB NAB N 0 1 N N N N N N 0.713 -1.592 -0.399 -0.269 0.074 0.001 NAB HM7 4 HM7 CAI CAI C 0 1 N N N N N N 1.540 -3.860 -0.145 -0.470 -2.280 -0.002 CAI HM7 5 HM7 OAJ OAJ O 0 1 N N N N N N 1.641 -4.948 0.463 0.150 -3.483 -0.005 OAJ HM7 6 HM7 NAH NAH N 0 1 N N N N N N 2.261 -3.635 -1.286 -1.791 -2.228 -0.001 NAH HM7 7 HM7 CAF CAF C 0 1 N N N N N N 2.274 -2.496 -2.055 -2.411 -1.042 0.003 CAF HM7 8 HM7 OAG OAG O 0 1 N N N N N N 2.955 -2.442 -3.075 -3.632 -0.979 0.003 OAG HM7 9 HM7 CA CA C 0 1 N N N N N N 1.434 -1.401 -1.509 -1.602 0.179 0.001 CA HM7 10 HM7 C C C 0 1 N N N Y N Y 1.414 -0.123 -2.162 -2.222 1.449 -0.000 C HM7 11 HM7 SAE SAE S 0 1 N N N Y N Y 0.532 1.177 -1.501 -1.264 2.868 -0.002 SAE HM7 12 HM7 CBU CBU C 0 1 N N N N N N -1.650 -2.694 4.368 4.741 1.812 -0.001 CBU HM7 13 HM7 SBT SBT S 0 1 N N N N N N -0.031 -3.509 4.332 4.216 0.075 0.001 SBT HM7 14 HM7 OXT OXT O 0 1 N Y N Y N Y 2.045 0.035 -3.308 -3.563 1.543 -0.000 OXT HM7 15 HM7 HBS1 HBS1 H 0 0 N N N N N N 1.739 -2.813 2.595 2.078 0.732 -0.890 HBS1 HM7 16 HM7 HBS2 HBS2 H 0 0 N N N N N N 0.615 -1.447 2.932 2.078 0.734 0.890 HBS2 HM7 17 HM7 HBR1 HBR1 H 0 0 N N N N N N -0.477 -3.921 1.547 2.129 -1.747 -0.887 HBR1 HM7 18 HM7 HBR2 HBR2 H 0 0 N N N N N N -0.984 -2.203 1.393 2.129 -1.745 0.893 HBR2 HM7 19 HM7 HAJ HAJ H 0 1 N N N N N N 2.256 -5.510 0.007 -0.455 -4.237 -0.008 HAJ HM7 20 HM7 HAE HAE H 0 1 N N N Y N Y 0.762 2.124 -2.361 -2.278 3.848 -0.003 HAE HM7 21 HM7 HBU1 HBU1 H 0 0 N N N N N N -2.245 -3.096 5.201 4.354 2.307 -0.892 HBU1 HM7 22 HM7 HBU2 HBU2 H 0 0 N N N N N N -1.512 -1.611 4.505 4.354 2.309 0.888 HBU2 HM7 23 HM7 HBU3 HBU3 H 0 0 N N N N N N -2.175 -2.880 3.419 5.830 1.862 -0.001 HBU3 HM7 24 HM7 HXT HXT H 0 1 N Y N Y N Y 2.515 -0.762 -3.524 -3.941 2.434 -0.001 HXT HM7 25 # 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 HM7 CBS CBR SING N N 1 HM7 CBR CAA SING N N 2 HM7 CAA NAB DOUB N N 3 HM7 CAA CAI SING N N 4 HM7 NAB CA SING N N 5 HM7 CAI OAJ SING N N 6 HM7 CAI NAH DOUB N N 7 HM7 NAH CAF SING N N 8 HM7 CAF OAG DOUB N N 9 HM7 CAF CA SING N N 10 HM7 CA C DOUB N N 11 HM7 C SAE SING N N 12 HM7 C OXT SING N N 13 HM7 CBS SBT SING N N 14 HM7 CBU SBT SING N N 15 HM7 CBS HBS1 SING N N 16 HM7 CBS HBS2 SING N Z 17 HM7 CBR HBR1 SING N N 18 HM7 CBR HBR2 SING N N 19 HM7 OAJ HAJ SING N N 20 HM7 SAE HAE SING N N 21 HM7 CBU HBU1 SING N N 22 HM7 CBU HBU2 SING N N 23 HM7 CBU HBU3 SING N N 24 HM7 OXT HXT SING N N 25 # 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 HM7 SMILES ACDLabs 12.01 "O=C1N=C(O)C(=N\C1=C(/S)O)CCSC" HM7 SMILES_CANONICAL CACTVS 3.370 "CSCCC1=N\C(=C(O)/S)C(=O)N=C1O" HM7 SMILES CACTVS 3.370 "CSCCC1=NC(=C(O)S)C(=O)N=C1O" HM7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CSCCC1=N/C(=C(/O)\S)/C(=O)N=C1O" HM7 SMILES "OpenEye OEToolkits" 1.7.0 "CSCCC1=NC(=C(O)S)C(=O)N=C1O" HM7 InChI InChI 1.03 "InChI=1S/C8H10N2O3S2/c1-15-3-2-4-6(11)10-7(12)5(9-4)8(13)14/h13-14H,2-3H2,1H3,(H,10,11,12)/b8-5-" HM7 InChIKey InChI 1.03 NCFKEOIXWQTKQL-YVMONPNESA-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 HM7 "SYSTEMATIC NAME" ACDLabs 12.01 "(3Z)-6-hydroxy-3-[hydroxy(sulfanyl)methylidene]-5-[2-(methylsulfanyl)ethyl]pyrazin-2(3H)-one" HM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3Z)-6-hydroxy-3-[hydroxy(sulfanyl)methylidene]-5-(2-methylsulfanylethyl)pyrazin-2-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 HM7 "Create component" 2011-04-18 EBI HM7 "Modify descriptor" 2011-06-04 RCSB HM7 "Modify backbone" 2023-11-03 PDBE #