data_ITF
# 
_chem_comp.id                                    ITF 
_chem_comp.name                                  "2-(1~{H}-imidazol-5-yl)ethyl carbamimidothioate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-14 
_chem_comp.pdbx_modified_date                    2023-10-20 
_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                        170.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ITF 
_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        7YFD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
ITF C01 C1  C 0 1 Y N N 138.643 142.149 174.695 -2.706 -0.142 1.104  C01 ITF 1  
ITF C02 C2  C 0 1 Y N N 137.498 141.532 174.201 -2.051 0.388  0.054  C02 ITF 2  
ITF C04 C3  C 0 1 Y N N 139.371 140.561 173.372 -3.925 -0.504 -0.639 C04 ITF 3  
ITF C06 C4  C 0 1 N N N 136.065 141.802 174.445 -0.722 1.098  0.089  C06 ITF 4  
ITF C07 C5  C 0 1 N N N 135.483 141.043 175.636 0.408  0.069  0.015  C07 ITF 5  
ITF C09 C6  C 0 1 N N N 133.082 142.808 175.001 3.092  -0.461 -0.040 C09 ITF 6  
ITF N03 N1  N 0 1 Y N N 137.991 140.542 173.379 -2.824 0.159  -1.052 N03 ITF 7  
ITF N05 N2  N 0 1 Y N N 139.799 141.559 174.192 -3.845 -0.686 0.650  N05 ITF 8  
ITF N10 N3  N 0 1 N N N 132.771 142.157 173.944 2.606  -1.670 -0.114 N10 ITF 9  
ITF N11 N4  N 0 1 N N N 132.814 144.143 175.244 4.454  -0.267 -0.037 N11 ITF 10 
ITF S08 S1  S 0 1 N N N 133.970 141.883 176.308 2.004  0.921  0.058  S08 ITF 11 
ITF H1  H1  H 0 1 N N N 138.636 142.982 175.383 -2.371 -0.135 2.130  H1  ITF 12 
ITF H2  H2  H 0 1 N N N 140.006 139.894 172.809 -4.736 -0.833 -1.272 H2  ITF 13 
ITF H3  H3  H 0 1 N N N 135.943 142.880 174.629 -0.650 1.778  -0.759 H3  ITF 14 
ITF H4  H4  H 0 1 N N N 135.501 141.517 173.544 -0.637 1.664  1.017  H4  ITF 15 
ITF H5  H5  H 0 1 N N N 135.214 140.026 175.314 0.336  -0.611 0.863  H5  ITF 16 
ITF H6  H6  H 0 1 N N N 136.243 140.987 176.430 0.323  -0.497 -0.913 H6  ITF 17 
ITF H7  H7  H 0 1 N N N 137.427 139.899 172.860 -2.621 0.428  -1.962 H7  ITF 18 
ITF H9  H9  H 0 1 N N N 133.070 141.204 173.990 1.646  -1.807 -0.116 H9  ITF 19 
ITF H10 H10 H 0 1 N N N 133.103 144.562 176.105 4.815  0.632  0.018  H10 ITF 20 
ITF H11 H11 H 0 1 N N N 132.331 144.689 174.559 5.053  -1.028 -0.091 H11 ITF 21 
# 
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 
ITF C04 N03 SING Y N 1  
ITF C04 N05 DOUB Y N 2  
ITF N03 C02 SING Y N 3  
ITF N10 C09 DOUB N N 4  
ITF N05 C01 SING Y N 5  
ITF C02 C06 SING N N 6  
ITF C02 C01 DOUB Y N 7  
ITF C06 C07 SING N N 8  
ITF C09 N11 SING N N 9  
ITF C09 S08 SING N N 10 
ITF C07 S08 SING N N 11 
ITF C01 H1  SING N N 12 
ITF C04 H2  SING N N 13 
ITF C06 H3  SING N N 14 
ITF C06 H4  SING N N 15 
ITF C07 H5  SING N N 16 
ITF C07 H6  SING N N 17 
ITF N03 H7  SING N N 18 
ITF N10 H9  SING N N 19 
ITF N11 H10 SING N N 20 
ITF N11 H11 SING N N 21 
# 
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 
ITF InChI            InChI                1.06  "InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)" 
ITF InChIKey         InChI                1.06  PEHSVUKQDJULKE-UHFFFAOYSA-N                                                 
ITF SMILES_CANONICAL CACTVS               3.385 "NC(=N)SCCc1[nH]cnc1"                                                       
ITF SMILES           CACTVS               3.385 "NC(=N)SCCc1[nH]cnc1"                                                       
ITF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/SCCc1cnc[nH]1"                                                 
ITF SMILES           "OpenEye OEToolkits" 2.0.7 "c1c([nH]cn1)CCSC(=N)N"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           ITF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-(1~{H}-imidazol-5-yl)ethyl carbamimidothioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ITF "Create component" 2022-07-14 PDBJ 
ITF "Initial release"  2023-10-25 RCSB 
# 
