data_0TE # _chem_comp.id 0TE _chem_comp.name ;(T-4-R)-chlorido{methyl 2-[(pyridin-2-yl)(pyridin-2-yl-kappaN)methylidene]hydrazine-1-carbodithioato-kappa~2~N~2~,S'}copper ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 Cl Cu N4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2012-06-06 _chem_comp.pdbx_modified_date 2026-09-16 _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 387.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4FEA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type "metal-containing ligand" # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 0TE CL1 CL1 CL -1 0 N N N N N N -52.491 46.093 23.397 1.078 4.465 0.017 CL1 0TE 1 0TE C1 C1 C 0 1 Y N N N N N -52.997 42.886 24.118 -1.692 3.042 1.798 C1 0TE 2 0TE N1 N1 N 0 1 Y N N N N N -51.816 43.158 24.814 -1.200 2.116 0.975 N1 0TE 3 0TE S1 S1 S 0 1 N N N N N N -49.619 46.850 25.055 3.234 1.550 -0.217 S1 0TE 4 0TE C2 C2 C 0 1 Y N N N N N -53.519 41.560 24.209 -1.714 2.897 3.167 C2 0TE 5 0TE N2 N2 N 0 1 Y N N N N N -49.437 41.292 28.210 -0.559 -1.822 -1.064 N2 0TE 6 0TE S2 S2 S 0 1 N N N N N N -47.034 47.047 26.739 4.481 -1.087 -1.071 S2 0TE 7 0TE C3 C3 C 0 1 Y N N N N N -52.817 40.616 24.993 -1.233 1.728 3.711 C3 0TE 8 0TE N3 N3 N 0 1 N N N N N N -49.626 44.144 25.953 1.047 0.058 0.472 N3 0TE 9 0TE C4 C4 C 0 1 Y N N N N N -51.588 40.919 25.709 -0.740 0.748 2.872 C4 0TE 10 0TE N4 N4 N 0 1 N N N N N N -48.478 44.886 26.478 1.952 -0.698 -0.241 N4 0TE 11 0TE C5 C5 C 0 1 Y N N N N N -51.076 42.260 25.608 -0.727 0.982 1.505 C5 0TE 12 0TE C6 C6 C 0 1 N N N N N N -49.815 42.815 26.257 -0.239 -0.025 0.523 C6 0TE 13 0TE C7 C7 C 0 1 Y N N N N N -48.852 42.048 27.161 -1.148 -0.946 -0.226 C7 0TE 14 0TE C8 C8 C 0 1 Y N N N N N -47.415 42.100 26.961 -2.529 -0.910 -0.071 C8 0TE 15 0TE C9 C9 C 0 1 Y N N N N N -46.676 41.334 27.906 -3.313 -1.788 -0.792 C9 0TE 16 0TE C10 C10 C 0 1 Y N N N N N -47.218 40.583 28.948 -2.712 -2.679 -1.645 C10 0TE 17 0TE C11 C11 C 0 1 Y N N N N N -48.651 40.570 29.093 -1.342 -2.661 -1.749 C11 0TE 18 0TE C12 C12 C 0 1 N N N N N N -48.447 46.081 26.100 3.141 -0.108 -0.489 C12 0TE 19 0TE C13 C13 C 0 1 N N N N N N -46.168 45.821 27.777 3.924 -2.795 -1.095 C13 0TE 20 0TE CU1 CU1 CU ? 0 N N N N N N -50.929 45.075 24.760 0.963 2.072 0.283 CU1 0TE 21 0TE H1 H1 H 0 1 N N N N N N -53.494 43.647 23.535 -2.011 3.847 1.423 H1 0TE 22 0TE H2 H2 H 0 1 N N N N N N -54.427 41.285 23.692 -2.057 3.581 3.718 H2 0TE 23 0TE H3 H3 H 0 1 N N N N N N -53.215 39.615 25.064 -1.241 1.597 4.645 H3 0TE 24 0TE H4 H4 H 0 1 N N N N N N -51.079 40.167 26.294 -0.407 -0.052 3.219 H4 0TE 25 0TE H5 H5 H 0 1 N N N N N N -46.950 42.667 26.169 -2.925 -0.301 0.511 H5 0TE 26 0TE H6 H6 H 0 1 N N N N N N -45.601 41.335 27.807 -4.252 -1.776 -0.698 H6 0TE 27 0TE H7 H7 H 0 1 N N N N N N -46.584 40.029 29.624 -3.226 -3.289 -2.148 H7 0TE 28 0TE H8 H8 H 0 1 N N N N N N -49.111 40.000 29.887 -0.928 -3.273 -2.336 H8 0TE 29 0TE H9 H9 H 0 1 N N N N N N -45.279 46.285 28.230 3.586 -3.036 -0.220 H9 0TE 30 0TE H10 H10 H 0 1 N N N N N N -46.844 45.471 28.571 4.667 -3.372 -1.326 H10 0TE 31 0TE H11 H11 H 0 1 N N N N N N -45.859 44.967 27.156 3.220 -2.895 -1.754 H11 0TE 32 0TE H12 H12 H 0 1 N N N N N N -47.788 44.480 27.078 1.708 -1.498 -0.539 H12 0TE 33 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag 0TE CL1 CU1 SING N N 1 Y N 0TE C1 C2 DOUB Y N 2 N N 0TE C1 N1 SING Y N 3 N N 0TE C2 C3 SING Y N 4 N N 0TE CU1 N1 SING N N 5 Y N 0TE CU1 S1 SING N N 6 Y N 0TE CU1 N3 SING N N 7 Y N 0TE N1 C5 DOUB Y N 8 N N 0TE C3 C4 DOUB Y N 9 N N 0TE S1 C12 DOUB N N 10 N N 0TE C5 C4 SING Y N 11 N N 0TE C5 C6 SING N N 12 N N 0TE N3 C6 DOUB N N 13 N N 0TE N3 N4 SING N N 14 N N 0TE C12 N4 SING N N 15 N N 0TE C12 S2 SING N N 16 N N 0TE C6 C7 SING N N 17 N N 0TE S2 C13 SING N N 18 N N 0TE C8 C7 DOUB Y N 19 N N 0TE C8 C9 SING Y N 20 N N 0TE C7 N2 SING Y N 21 N N 0TE C9 C10 DOUB Y N 22 N N 0TE N2 C11 DOUB Y N 23 N N 0TE C10 C11 SING Y N 24 N N 0TE C1 H1 SING N N 25 N N 0TE C2 H2 SING N N 26 N N 0TE C3 H3 SING N N 27 N N 0TE C4 H4 SING N N 28 N N 0TE C8 H5 SING N N 29 N N 0TE C9 H6 SING N N 30 N N 0TE C10 H7 SING N N 31 N N 0TE C11 H8 SING N N 32 N N 0TE C13 H9 SING N N 33 N N 0TE C13 H10 SING N N 34 N N 0TE C13 H11 SING N N 35 N N 0TE H12 N4 SING N N 36 N N # 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 0TE SMILES ACDLabs 14.52 "CSC=1NN2=C(c3ccccn3[Cu]2(Cl)S=1)c1ccccn1" 0TE InChI InChI 1.06 "InChI=1S/C13H12N4S2.ClH.Cu/c1-19-13(18)17-16-12(10-6-2-4-8-14-10)11-7-3-5-9-15-11;;/h2-9H,1H3,(H,17,18);1H;/q;;+1/p-1" 0TE InChIKey InChI 1.06 HIICYICRIXTSNL-UHFFFAOYSA-M 0TE SMILES_CANONICAL CACTVS 3.385 "CSC(=S)NN=C(c1ccccn1)c2ccccn2.Cl[Cu]" 0TE SMILES CACTVS 3.385 "CSC(=S)NN=C(c1ccccn1)c2ccccn2.Cl[Cu]" 0TE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSC1=[S][Cu]2([N]3=C(C=CC=C3)C(=[N]2N1)c4ccccn4)Cl" 0TE SMILES "OpenEye OEToolkits" 3.1.0.0 "CSC1=[S][Cu]2([N]3=C(C=CC=C3)C(=[N]2N1)c4ccccn4)Cl" # 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 0TE "SYSTEMATIC NAME" ACDLabs 14.52 ;(T-4-R)-chlorido{methyl 2-[(pyridin-2-yl)(pyridin-2-yl-kappaN)methylidene]hydrazine-1-carbodithioato-kappa~2~N~2~,S'}copper ; 0TE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-chloranyl-4-methylsulfanyl-7-pyridin-2-yl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaene" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance 1 0TE CU1 4 "square plane" "square planar" SPL FindGeo 2 0TE CU1 5 square-pyramid "square pyramidal" SQP MetalCoord # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 2 _pdbx_chem_comp_atom_coordination_sphere.comp_id 0TE _pdbx_chem_comp_atom_coordination_sphere.atom_id CU1 _pdbx_chem_comp_atom_coordination_sphere.descriptor "@SQP{Cu,Cl,N,N,S,S}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0TE "Create component" 2012-06-06 RCSB 0TE "Other modification" 2026-07-08 RCSB 0TE "Other modification" 2026-07-17 RCSB 0TE "Other modification" 2026-07-31 RCSB 0TE "Other modification" 2026-09-16 RCSB #