data_ITD # _chem_comp.id ITD _chem_comp.name ;(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H34 N4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-08 _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 406.651 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ITD _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 3ODU _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 ITD C1 C1 C 0 1 N N N 16.233 -6.340 67.288 5.172 -0.877 -2.846 C1 ITD 1 ITD N1 N1 N 0 1 N N N 17.802 -8.053 67.678 5.372 -0.061 -0.531 N1 ITD 2 ITD S1 S1 S 0 1 N N N 18.888 -9.899 69.441 4.578 -0.826 2.155 S1 ITD 3 ITD C2 C2 C 0 1 N N N 17.629 -6.615 67.758 4.637 0.093 -1.790 C2 ITD 4 ITD N2 N2 N 0 1 N N N 18.210 -7.477 69.770 3.259 -0.581 0.030 N2 ITD 5 ITD S2 S2 S 0 1 N N N 20.360 -6.129 72.315 0.114 0.440 0.536 S2 ITD 6 ITD C3 C3 C 0 1 N N N 18.761 -5.934 66.984 4.729 1.535 -2.293 C3 ITD 7 ITD N3 N3 N 0 1 N N N 21.036 -8.177 73.690 -1.862 -1.413 0.251 N3 ITD 8 ITD C4 C4 C 0 1 N N N 18.256 -8.433 68.878 4.558 -0.431 0.422 C4 ITD 9 ITD N4 N4 N 0 1 N N N 22.500 -7.746 71.915 -2.512 0.815 0.281 N4 ITD 10 ITD C5 C5 C 0 1 N N N 19.094 -9.198 71.027 2.842 -1.166 2.239 C5 ITD 11 ITD C6 C6 C 0 1 N N N 17.685 -6.249 69.257 3.187 -0.261 -1.420 C6 ITD 12 ITD C7 C7 C 0 1 N N N 18.664 -7.838 70.997 2.381 -0.972 1.022 C7 ITD 13 ITD C8 C8 C 0 1 N N N 18.697 -6.836 72.155 0.919 -1.171 0.716 C8 ITD 14 ITD C9 C9 C 0 1 N N N 21.411 -7.433 72.627 -1.560 -0.074 0.341 C9 ITD 15 ITD C10 C10 C 0 1 N N N 21.460 -9.356 74.421 -3.254 -1.840 0.088 C10 ITD 16 ITD C11 C11 C 0 1 N N N 22.290 -9.101 75.677 -3.417 -3.264 0.623 C11 ITD 17 ITD C12 C12 C 0 1 N N N 22.301 -10.376 76.552 -4.870 -3.711 0.453 C12 ITD 18 ITD C13 C13 C 0 1 N N N 22.866 -11.607 75.842 -5.244 -3.677 -1.031 C13 ITD 19 ITD C14 C14 C 0 1 N N N 22.494 -11.763 74.350 -5.082 -2.252 -1.565 C14 ITD 20 ITD C15 C15 C 0 1 N N N 21.950 -10.529 73.578 -3.628 -1.806 -1.395 C15 ITD 21 ITD C16 C16 C 0 1 N N N 22.920 -7.426 70.567 -2.182 2.243 0.260 C16 ITD 22 ITD C17 C17 C 0 1 N N N 21.908 -7.482 69.419 -2.606 2.844 -1.081 C17 ITD 23 ITD C18 C18 C 0 1 N N N 22.664 -7.356 68.072 -2.261 4.335 -1.104 C18 ITD 24 ITD C19 C19 C 0 1 N N N 23.583 -6.115 67.987 -3.000 5.046 0.031 C19 ITD 25 ITD C20 C20 C 0 1 N N N 24.549 -6.047 69.163 -2.576 4.444 1.373 C20 ITD 26 ITD C21 C21 C 0 1 N N N 23.881 -6.237 70.530 -2.921 2.954 1.395 C21 ITD 27 ITD H1 H1 H 0 1 N N N 16.039 -5.258 67.326 5.080 -1.900 -2.480 H1 ITD 28 ITD H1A H1A H 0 1 N N N 16.117 -6.697 66.254 4.597 -0.767 -3.765 H1A ITD 29 ITD H1B H1B H 0 1 N N N 15.517 -6.863 67.939 6.221 -0.655 -3.044 H1B ITD 30 ITD H3 H3 H 0 1 N N N 19.729 -6.215 67.425 4.129 1.644 -3.196 H3 ITD 31 ITD H3A H3A H 0 1 N N N 18.731 -6.255 65.932 4.356 2.212 -1.525 H3A ITD 32 ITD H3B H3B H 0 1 N N N 18.637 -4.842 67.038 5.768 1.776 -2.516 H3B ITD 33 ITD HN3 HN3 H 0 1 N N N 20.208 -7.796 74.101 -1.154 -2.074 0.295 HN3 ITD 34 ITD H5 H5 H 0 1 N N N 19.485 -9.712 71.893 2.279 -1.470 3.109 H5 ITD 35 ITD H6 H6 H 0 1 N N N 18.330 -5.383 69.466 2.530 0.592 -1.592 H6 ITD 36 ITD H6A H6A H 0 1 N N N 16.701 -5.992 69.676 2.848 -1.127 -1.987 H6A ITD 37 ITD H8 H8 H 0 1 N N N 17.976 -6.029 71.958 0.449 -1.723 1.530 H8 ITD 38 ITD H8A H8A H 0 1 N N N 18.429 -7.351 73.089 0.815 -1.735 -0.212 H8A ITD 39 ITD H10 H10 H 0 1 N N N 20.496 -9.711 74.815 -3.908 -1.167 0.643 H10 ITD 40 ITD H11 H11 H 0 1 N N N 23.320 -8.843 75.390 -2.763 -3.937 0.068 H11 ITD 41 ITD H11A H11A H 0 0 N N N 21.849 -8.269 76.246 -3.150 -3.289 1.679 H11A ITD 42 ITD H12 H12 H 0 1 N N N 22.924 -10.177 77.437 -4.986 -4.725 0.834 H12 ITD 43 ITD H12A H12A H 0 0 N N N 21.264 -10.597 76.845 -5.524 -3.038 1.008 H12A ITD 44 ITD H13 H13 H 0 1 N N N 23.963 -11.544 75.901 -4.590 -4.350 -1.585 H13 ITD 45 ITD H13A H13A H 0 0 N N N 22.483 -12.493 76.369 -6.279 -3.995 -1.152 H13A ITD 46 ITD H14 H14 H 0 1 N N N 23.413 -12.075 73.831 -5.348 -2.228 -2.622 H14 ITD 47 ITD H14A H14A H 0 0 N N N 21.707 -12.530 74.304 -5.735 -1.579 -1.010 H14A ITD 48 ITD H15 H15 H 0 1 N N N 21.097 -10.874 72.975 -3.513 -0.791 -1.776 H15 ITD 49 ITD H15A H15A H 0 0 N N N 22.769 -10.155 72.946 -2.974 -2.479 -1.950 H15A ITD 50 ITD H16 H16 H 0 1 N N N 23.482 -8.331 70.293 -1.107 2.368 0.391 H16 ITD 51 ITD H17 H17 H 0 1 N N N 21.366 -8.439 69.450 -2.080 2.337 -1.890 H17 ITD 52 ITD H17A H17A H 0 0 N N N 21.190 -6.654 69.519 -3.681 2.718 -1.212 H17A ITD 53 ITD H18 H18 H 0 1 N N N 23.289 -8.252 67.946 -1.186 4.461 -0.973 H18 ITD 54 ITD H18A H18A H 0 0 N N N 21.918 -7.283 67.267 -2.563 4.764 -2.059 H18A ITD 55 ITD H19 H19 H 0 1 N N N 24.165 -6.169 67.055 -2.754 6.108 0.016 H19 ITD 56 ITD H19A H19A H 0 0 N N N 22.957 -5.211 67.992 -4.075 4.920 -0.100 H19A ITD 57 ITD H20 H20 H 0 1 N N N 25.296 -6.845 69.036 -1.501 4.570 1.503 H20 ITD 58 ITD H20A H20A H 0 0 N N N 25.027 -5.056 69.153 -3.102 4.951 2.181 H20A ITD 59 ITD H21 H21 H 0 1 N N N 24.669 -6.406 71.279 -3.996 2.828 1.264 H21 ITD 60 ITD H21A H21A H 0 0 N N N 23.312 -5.326 70.766 -2.618 2.525 2.350 H21A ITD 61 # 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 ITD C1 C2 SING N N 1 ITD N1 C2 SING N N 2 ITD N1 C4 DOUB N N 3 ITD S1 C5 SING N N 4 ITD C2 C6 SING N N 5 ITD N2 C7 SING N N 6 ITD S2 C9 SING N N 7 ITD C3 C2 SING N N 8 ITD N3 C10 SING N N 9 ITD C4 S1 SING N N 10 ITD C4 N2 SING N N 11 ITD N4 C9 DOUB N N 12 ITD C6 N2 SING N N 13 ITD C7 C5 DOUB N N 14 ITD C7 C8 SING N N 15 ITD C8 S2 SING N N 16 ITD C9 N3 SING N N 17 ITD C10 C11 SING N N 18 ITD C11 C12 SING N N 19 ITD C13 C12 SING N N 20 ITD C14 C13 SING N N 21 ITD C15 C10 SING N N 22 ITD C15 C14 SING N N 23 ITD C16 N4 SING N N 24 ITD C17 C16 SING N N 25 ITD C18 C17 SING N N 26 ITD C19 C18 SING N N 27 ITD C19 C20 SING N N 28 ITD C20 C21 SING N N 29 ITD C21 C16 SING N N 30 ITD C1 H1 SING N N 31 ITD C1 H1A SING N N 32 ITD C1 H1B SING N N 33 ITD C3 H3 SING N N 34 ITD C3 H3A SING N N 35 ITD C3 H3B SING N N 36 ITD N3 HN3 SING N N 37 ITD C5 H5 SING N N 38 ITD C6 H6 SING N N 39 ITD C6 H6A SING N N 40 ITD C8 H8 SING N N 41 ITD C8 H8A SING N N 42 ITD C10 H10 SING N N 43 ITD C11 H11 SING N N 44 ITD C11 H11A SING N N 45 ITD C12 H12 SING N N 46 ITD C12 H12A SING N N 47 ITD C13 H13 SING N N 48 ITD C13 H13A SING N N 49 ITD C14 H14 SING N N 50 ITD C14 H14A SING N N 51 ITD C15 H15 SING N N 52 ITD C15 H15A SING N N 53 ITD C16 H16 SING N N 54 ITD C17 H17 SING N N 55 ITD C17 H17A SING N N 56 ITD C18 H18 SING N N 57 ITD C18 H18A SING N N 58 ITD C19 H19 SING N N 59 ITD C19 H19A SING N N 60 ITD C20 H20 SING N N 61 ITD C20 H20A SING N N 62 ITD C21 H21 SING N N 63 ITD C21 H21A SING N N 64 # 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 ITD SMILES ACDLabs 12.01 "N2=C1SC=C(N1CC2(C)C)CS\C(=N/C3CCCCC3)NC4CCCCC4" ITD SMILES_CANONICAL CACTVS 3.370 "CC1(C)CN2C(=CSC2=N1)CSC(NC3CCCCC3)=NC4CCCCC4" ITD SMILES CACTVS 3.370 "CC1(C)CN2C(=CSC2=N1)CSC(NC3CCCCC3)=NC4CCCCC4" ITD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCC3)/NC4CCCCC4)C" ITD SMILES "OpenEye OEToolkits" 1.7.0 "CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCCC4)C" ITD InChI InChI 1.03 "InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)" ITD InChIKey InChI 1.03 OOSUDWRRWZVFEB-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 ITD "SYSTEMATIC NAME" ACDLabs 12.01 ;(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate ; ITD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 ;(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ITD "Create component" 2010-10-08 RCSB ITD "Modify descriptor" 2011-06-04 RCSB #