data_93B # _chem_comp.id 93B _chem_comp.name 1,3-diazinane-2-thione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H8 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-13 _chem_comp.pdbx_modified_date 2017-07-07 _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 116.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93B _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 5NOV _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 93B C2 C1 C 0 1 N N N -0.527 11.524 -4.310 2.173 0.000 -0.456 C2 93B 1 93B C3 C2 C 0 1 N N N -0.209 12.336 -5.498 1.561 1.244 0.197 C3 93B 2 93B N1 N1 N 0 1 N N N -1.014 13.540 -5.556 0.103 1.177 0.086 N1 93B 3 93B S S1 S 0 1 N N N -2.382 15.505 -4.588 -2.247 -0.000 -0.072 S 93B 4 93B C C3 C 0 1 N N N -1.467 14.131 -4.462 -0.539 0.000 0.043 C 93B 5 93B C1 C4 C 0 1 N N N -0.493 12.354 -3.085 1.561 -1.244 0.197 C1 93B 6 93B N N2 N 0 1 N N N -1.184 13.633 -3.260 0.103 -1.177 0.086 N 93B 7 93B H1 H1 H 0 1 N N N -1.532 11.092 -4.426 1.952 0.000 -1.523 H1 93B 8 93B H2 H2 H 0 1 N N N 0.211 10.714 -4.218 3.253 -0.002 -0.306 H2 93B 9 93B H3 H3 H 0 1 N N N -0.399 11.737 -6.401 1.845 1.281 1.248 H3 93B 10 93B H4 H4 H 0 1 N N N 0.853 12.619 -5.462 1.925 2.138 -0.311 H4 93B 11 93B H5 H5 H 0 1 N N N -1.233 13.935 -6.448 -0.408 1.999 0.043 H5 93B 12 93B H6 H6 H 0 1 N N N -0.978 11.799 -2.268 1.924 -2.138 -0.311 H6 93B 13 93B H7 H7 H 0 1 N N N 0.556 12.552 -2.821 1.847 -1.281 1.248 H7 93B 14 93B H8 H8 H 0 1 N N N -1.453 14.151 -2.448 -0.408 -1.999 0.043 H8 93B 15 # 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 93B N1 C3 SING N N 1 93B N1 C SING N N 2 93B C3 C2 SING N N 3 93B S C DOUB N N 4 93B C N SING N N 5 93B C2 C1 SING N N 6 93B N C1 SING N N 7 93B C2 H1 SING N N 8 93B C2 H2 SING N N 9 93B C3 H3 SING N N 10 93B C3 H4 SING N N 11 93B N1 H5 SING N N 12 93B C1 H6 SING N N 13 93B C1 H7 SING N N 14 93B N H8 SING N N 15 # 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 93B InChI InChI 1.03 "InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)" 93B InChIKey InChI 1.03 NVHNGVXBCWYLFA-UHFFFAOYSA-N 93B SMILES_CANONICAL CACTVS 3.385 S=C1NCCCN1 93B SMILES CACTVS 3.385 S=C1NCCCN1 93B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CNC(=S)NC1" 93B SMILES "OpenEye OEToolkits" 2.0.6 "C1CNC(=S)NC1" # 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 93B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1,3-diazinane-2-thione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 93B "Create component" 2017-04-13 RCSB 93B "Initial release" 2017-07-12 RCSB #