data_ISU # _chem_comp.id ISU _chem_comp.name SE-ETHYL-ISOSELENOUREA _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H8 N2 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-28 _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 151.069 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ISU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 9NSE _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 ISU C1 C1 C 0 1 N N N -2.120 2.692 90.086 0.554 0.000 2.858 C1 ISU 1 ISU C2 C2 C 0 1 N N N -2.341 1.739 91.248 0.980 0.000 1.388 C2 ISU 2 ISU SE SE SE 0 0 N N N -1.618 0.046 90.975 -0.612 0.000 0.246 SE ISU 3 ISU C3 C3 C 0 1 N N N 0.177 0.099 91.377 0.386 0.000 -1.439 C3 ISU 4 ISU N1 N1 N 0 1 N N N 0.784 1.267 91.527 -0.284 0.000 -2.633 N1 ISU 5 ISU N2 N2 N 0 1 N N N 0.851 -1.025 91.551 1.680 0.000 -1.425 N2 ISU 6 ISU HC11 1HC1 H 0 0 N N N -2.553 3.706 90.249 1.440 0.000 3.493 HC11 ISU 7 ISU HC12 2HC1 H 0 0 N N N -1.035 2.762 89.836 -0.039 0.890 3.064 HC12 ISU 8 ISU HC13 3HC1 H 0 0 N N N -2.501 2.249 89.136 -0.039 -0.890 3.064 HC13 ISU 9 ISU HC21 1HC2 H 0 0 N N N -1.959 2.181 92.197 1.575 0.890 1.183 HC21 ISU 10 ISU HC22 2HC2 H 0 0 N N N -3.425 1.668 91.497 1.575 -0.890 1.183 HC22 ISU 11 ISU HN11 1HN1 H 0 0 N N N 1.778 1.296 91.749 0.209 0.000 -3.468 HN11 ISU 12 ISU HN12 2HN1 H 0 0 N N N 0.278 1.806 92.230 -1.254 0.000 -2.644 HN12 ISU 13 ISU HN2 HN2 H 0 1 N N N 0.360 -1.908 91.416 2.174 0.000 -2.259 HN2 ISU 14 # 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 ISU C1 C2 SING N N 1 ISU C1 HC11 SING N N 2 ISU C1 HC12 SING N N 3 ISU C1 HC13 SING N N 4 ISU C2 SE SING N N 5 ISU C2 HC21 SING N N 6 ISU C2 HC22 SING N N 7 ISU SE C3 SING N N 8 ISU C3 N1 SING N N 9 ISU C3 N2 DOUB N Z 10 ISU N1 HN11 SING N N 11 ISU N1 HN12 SING N N 12 ISU N2 HN2 SING N N 13 # 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 ISU SMILES ACDLabs 10.04 "[N@H]=C([Se]CC)N" ISU SMILES_CANONICAL CACTVS 3.341 "CC[Se]C(N)=N" ISU SMILES CACTVS 3.341 "CC[Se]C(N)=N" ISU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\[Se]CC" ISU SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)[Se]CC" ISU InChI InChI 1.03 "InChI=1S/C3H8N2Se/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)" ISU InChIKey InChI 1.03 FFKYNFXDBBLWGF-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 ISU "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl imidoselenocarbamate" ISU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethylselanylmethanimidamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ISU "Create component" 1999-07-28 RCSB ISU "Modify descriptor" 2011-06-04 RCSB #