data_4DI # _chem_comp.id 4DI _chem_comp.name "4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C7 H17 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "SKF-91488; 4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N-DIMETHYLAMINO)BUTYLISOTHIOUREA" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-01 _chem_comp.pdbx_modified_date 2020-05-26 _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 175.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4DI _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 2AOV _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 4DI C1 C1 C 0 1 N N N 35.889 -26.774 4.930 -3.663 0.292 0.051 C1 4DI 1 4DI S S S 0 1 N N N 37.334 -27.876 5.012 -2.363 -0.866 -0.222 S 4DI 2 4DI C2 C2 C 0 1 N N N 38.985 -27.400 4.433 -0.930 0.186 0.122 C2 4DI 3 4DI C3 C3 C 0 1 N N N 39.632 -28.689 4.959 0.354 -0.628 -0.056 C3 4DI 4 4DI C4 C4 C 0 1 N N N 40.987 -29.127 4.406 1.565 0.261 0.235 C4 4DI 5 4DI C5 C5 C 0 1 N N N 41.901 -30.291 4.900 2.849 -0.553 0.057 C5 4DI 6 4DI N1 N1 N 0 1 N N N 42.991 -30.945 4.139 4.011 0.301 0.336 N1 4DI 7 4DI C6 C6 C 0 1 N N N 43.619 -31.445 5.332 5.182 -0.585 0.388 C6 4DI 8 4DI C7 C7 C 0 1 N N N 44.040 -30.457 3.256 4.190 1.168 -0.836 C7 4DI 9 4DI N2 N2 N 0 1 N N N 35.825 -25.531 4.719 -4.974 -0.097 -0.105 N2 4DI 10 4DI N3 N3 N 0 1 N N N 34.620 -27.418 5.245 -3.384 1.517 0.400 N3 4DI 11 4DI H21 1H2 H 0 1 N N N 39.119 -27.133 3.358 -0.987 0.555 1.146 H21 4DI 12 4DI H22 2H2 H 0 1 N N N 39.404 -26.419 4.758 -0.924 1.029 -0.568 H22 4DI 13 4DI H31 1H3 H 0 1 N N N 39.704 -28.624 6.069 0.411 -0.997 -1.080 H31 4DI 14 4DI H32 2H3 H 0 1 N N N 38.908 -29.527 4.834 0.348 -1.471 0.635 H32 4DI 15 4DI H41 1H4 H 0 1 N N N 40.822 -29.314 3.319 1.508 0.630 1.259 H41 4DI 16 4DI H42 2H4 H 0 1 N N N 41.627 -28.214 4.421 1.571 1.104 -0.456 H42 4DI 17 4DI H51 1H5 H 0 1 N N N 42.355 -29.943 5.856 2.906 -0.922 -0.967 H51 4DI 18 4DI H52 2H5 H 0 1 N N N 41.215 -31.108 5.223 2.843 -1.396 0.747 H52 4DI 19 4DI H61 1H6 H 0 1 N N N 44.439 -31.937 4.759 6.075 0.005 0.593 H61 4DI 20 4DI H62 2H6 H 0 1 N N N 43.885 -30.725 6.141 5.045 -1.323 1.178 H62 4DI 21 4DI H63 3H6 H 0 1 N N N 43.015 -32.058 6.040 5.295 -1.094 -0.570 H63 4DI 22 4DI H71 1H7 H 0 1 N N N 44.860 -30.949 2.683 3.341 1.847 -0.918 H71 4DI 23 4DI H72 2H7 H 0 1 N N N 43.486 -29.876 2.481 5.108 1.745 -0.725 H72 4DI 24 4DI H73 3H7 H 0 1 N N N 44.567 -29.689 3.868 4.252 0.555 -1.736 H73 4DI 25 4DI HN21 1HN2 H 0 0 N N N 35.014 -24.913 4.673 -5.690 0.540 0.044 HN21 4DI 26 4DI HN22 2HN2 H 0 0 N N N 36.318 -25.386 3.837 -5.182 -1.009 -0.365 HN22 4DI 27 4DI HN3 HN3 H 0 1 N N N 33.785 -26.874 5.024 -4.100 2.154 0.550 HN3 4DI 28 # 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 4DI C1 S SING N N 1 4DI C1 N2 SING N N 2 4DI C1 N3 DOUB N E 3 4DI S C2 SING N N 4 4DI C2 C3 SING N N 5 4DI C2 H21 SING N N 6 4DI C2 H22 SING N N 7 4DI C3 C4 SING N N 8 4DI C3 H31 SING N N 9 4DI C3 H32 SING N N 10 4DI C4 C5 SING N N 11 4DI C4 H41 SING N N 12 4DI C4 H42 SING N N 13 4DI C5 N1 SING N N 14 4DI C5 H51 SING N N 15 4DI C5 H52 SING N N 16 4DI N1 C6 SING N N 17 4DI N1 C7 SING N N 18 4DI C6 H61 SING N N 19 4DI C6 H62 SING N N 20 4DI C6 H63 SING N N 21 4DI C7 H71 SING N N 22 4DI C7 H72 SING N N 23 4DI C7 H73 SING N N 24 4DI N2 HN21 SING N N 25 4DI N2 HN22 SING N N 26 4DI N3 HN3 SING N N 27 # 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 4DI SMILES ACDLabs 10.04 "[N@H]=C(SCCCCN(C)C)N" 4DI SMILES_CANONICAL CACTVS 3.341 "CN(C)CCCCSC(N)=N" 4DI SMILES CACTVS 3.341 "CN(C)CCCCSC(N)=N" 4DI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/SCCCCN(C)C" 4DI SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)SCCCCN(C)C" 4DI InChI InChI 1.03 "InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)" 4DI InChIKey InChI 1.03 UFYJLJINUGVUHO-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 4DI "SYSTEMATIC NAME" ACDLabs 10.04 "4-(dimethylamino)butyl imidothiocarbamate" 4DI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-dimethylaminobutylsulfanylmethanimidamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4DI "Create component" 2005-09-01 RCSB 4DI "Modify descriptor" 2011-06-04 RCSB 4DI "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 4DI SKF-91488 ? ? 2 4DI "4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N-DIMETHYLAMINO)BUTYLISOTHIOUREA" ? ? #