data_IPU # _chem_comp.id IPU _chem_comp.name S-ISOPROPYL-ISOTHIOUREA _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-02-02 _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 118.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IPU _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 1ED4 _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 IPU C1 C1 C 0 1 N N N 0.509 1.729 53.029 -0.510 0.230 2.692 C1 IPU 1 IPU C2 C2 C 0 1 N N N 1.847 2.488 53.072 0.195 0.328 1.338 C2 IPU 2 IPU C3 C3 C 0 1 N N N 2.974 1.482 52.792 1.385 -0.633 1.313 C3 IPU 3 IPU C C C 0 1 N N N 2.704 4.867 54.498 0.081 0.080 -1.383 C IPU 4 IPU S S S 0 1 N N N 2.061 3.250 54.711 -0.964 -0.111 0.020 S IPU 5 IPU N1 N1 N 0 1 N N N 3.377 5.167 53.448 1.322 0.451 -1.227 N1 IPU 6 IPU N2 N2 N 0 1 N N N 2.536 5.863 55.477 -0.409 -0.161 -2.645 N2 IPU 7 IPU H11 1H1 H 0 1 N N N -0.308 2.459 53.232 -0.863 -0.789 2.845 H11 IPU 8 IPU H12 2H1 H 0 1 N N N 0.360 1.170 52.075 0.188 0.495 3.486 H12 IPU 9 IPU H13 3H1 H 0 1 N N N 0.487 0.854 53.720 -1.357 0.915 2.711 H13 IPU 10 IPU H2 H2 H 0 1 N N N 1.867 3.297 52.305 0.549 1.347 1.186 H2 IPU 11 IPU H31 1H3 H 0 1 N N N 3.943 2.031 52.823 1.031 -1.653 1.466 H31 IPU 12 IPU H32 2H3 H 0 1 N N N 2.952 0.607 53.483 1.888 -0.564 0.348 H32 IPU 13 IPU H33 3H3 H 0 1 N N N 2.825 0.923 51.838 2.083 -0.368 2.107 H33 IPU 14 IPU HN1 HN1 H 0 1 N N N 3.851 4.822 54.282 1.898 0.557 -2.000 HN1 IPU 15 IPU HN21 1HN2 H 0 0 N N N 2.910 6.803 55.353 0.166 -0.055 -3.419 HN21 IPU 16 IPU HN22 2HN2 H 0 0 N N N 2.893 5.497 56.359 -1.332 -0.437 -2.762 HN22 IPU 17 # 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 IPU C1 C2 SING N N 1 IPU C1 H11 SING N N 2 IPU C1 H12 SING N N 3 IPU C1 H13 SING N N 4 IPU C2 C3 SING N N 5 IPU C2 S SING N N 6 IPU C2 H2 SING N N 7 IPU C3 H31 SING N N 8 IPU C3 H32 SING N N 9 IPU C3 H33 SING N N 10 IPU C S SING N N 11 IPU C N1 DOUB N N 12 IPU C N2 SING N N 13 IPU N1 HN1 SING N N 14 IPU N2 HN21 SING N N 15 IPU N2 HN22 SING N N 16 # 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 IPU SMILES ACDLabs 10.04 "[N@H]=C(SC(C)C)N" IPU SMILES_CANONICAL CACTVS 3.341 "CC(C)SC(N)=N" IPU SMILES CACTVS 3.341 "CC(C)SC(N)=N" IPU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)SC(=N)N" IPU SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)SC(=N)N" IPU InChI InChI 1.03 "InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)" IPU InChIKey InChI 1.03 XSSNABKEYXKKMK-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 IPU "SYSTEMATIC NAME" ACDLabs 10.04 "1-methylethyl imidothiocarbamate" IPU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propan-2-ylsulfanylmethanimidamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IPU "Create component" 2000-02-02 RCSB IPU "Modify descriptor" 2011-06-04 RCSB #