data_0TE # _chem_comp.id 0TE _chem_comp.name "chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 Cl Cu N4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-06 _chem_comp.pdbx_modified_date 2012-07-27 _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 386.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0TE _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 4FEA _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 0TE CL1 CL1 CL 0 0 N N N -52.491 46.093 23.397 1.032 -1.316 -2.215 CL1 0TE 1 0TE C1 C1 C 0 1 N N N -52.997 42.886 24.118 -0.521 -3.197 0.611 C1 0TE 2 0TE N1 N1 N 0 1 N N N -51.816 43.158 24.814 -0.433 -1.890 0.232 N1 0TE 3 0TE S1 S1 S 0 1 N N N -49.619 46.850 25.055 2.289 -0.980 0.702 S1 0TE 4 0TE C2 C2 C 0 1 N N N -53.519 41.560 24.209 -1.700 -3.715 1.009 C2 0TE 5 0TE N2 N2 N 0 1 Y N N -49.437 41.292 28.210 -3.487 1.084 0.136 N2 0TE 6 0TE S2 S2 S 0 1 N N N -47.034 47.047 26.739 3.983 1.697 0.757 S2 0TE 7 0TE C3 C3 C 0 1 N N N -52.817 40.616 24.993 -2.855 -2.905 1.036 C3 0TE 8 0TE N3 N3 N 0 1 N N N -49.626 44.144 25.953 0.180 0.500 -0.023 N3 0TE 9 0TE C4 C4 C 0 1 N N N -51.588 40.919 25.709 -2.777 -1.592 0.714 C4 0TE 10 0TE N4 N4 N 0 1 N N N -48.478 44.886 26.478 1.312 1.288 0.120 N4 0TE 11 0TE C5 C5 C 0 1 N N N -51.076 42.260 25.608 -1.525 -1.028 0.346 C5 0TE 12 0TE C6 C6 C 0 1 N N N -49.815 42.815 26.257 -1.197 0.293 0.106 C6 0TE 13 0TE C7 C7 C 0 1 Y N N -48.852 42.048 27.161 -2.189 1.365 -0.001 C7 0TE 14 0TE C8 C8 C 0 1 Y N N -47.415 42.100 26.961 -1.770 2.681 -0.246 C8 0TE 15 0TE C9 C9 C 0 1 Y N N -46.676 41.334 27.906 -2.719 3.678 -0.344 C9 0TE 16 0TE C10 C10 C 0 1 Y N N -47.218 40.583 28.948 -4.061 3.339 -0.194 C10 0TE 17 0TE C11 C11 C 0 1 Y N N -48.651 40.570 29.093 -4.408 2.023 0.046 C11 0TE 18 0TE C12 C12 C 0 1 N N N -48.447 46.081 26.100 2.498 0.788 0.494 C12 0TE 19 0TE C13 C13 C 0 1 N N N -46.168 45.821 27.777 3.492 3.401 0.372 C13 0TE 20 0TE CU1 CU1 CU 0 0 N N R -50.929 45.075 24.760 0.716 -1.001 -0.410 CU1 0TE 21 0TE H1 H1 H 0 1 N N N -53.494 43.647 23.535 0.359 -3.823 0.588 H1 0TE 22 0TE H2 H2 H 0 1 N N N -54.427 41.285 23.692 -1.761 -4.752 1.307 H2 0TE 23 0TE H3 H3 H 0 1 N N N -53.215 39.615 25.064 -3.805 -3.334 1.315 H3 0TE 24 0TE H4 H4 H 0 1 N N N -51.079 40.167 26.294 -3.664 -0.975 0.736 H4 0TE 25 0TE H5 H5 H 0 1 N N N -46.950 42.667 26.169 -0.721 2.911 -0.357 H5 0TE 26 0TE H6 H6 H 0 1 N N N -45.601 41.335 27.807 -2.427 4.701 -0.532 H6 0TE 27 0TE H7 H7 H 0 1 N N N -46.584 40.029 29.624 -4.825 4.098 -0.266 H7 0TE 28 0TE H8 H8 H 0 1 N N N -49.111 40.000 29.887 -5.449 1.761 0.161 H8 0TE 29 0TE H9 H9 H 0 1 N N N -45.279 46.285 28.230 4.347 4.064 0.502 H9 0TE 30 0TE H10 H10 H 0 1 N N N -46.844 45.471 28.571 3.145 3.454 -0.660 H10 0TE 31 0TE H11 H11 H 0 1 N N N -45.859 44.967 27.156 2.689 3.708 1.041 H11 0TE 32 # 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 0TE CL1 CU1 SING N N 1 0TE C1 C2 DOUB N N 2 0TE C1 N1 SING N N 3 0TE C2 C3 SING N N 4 0TE CU1 N1 SING N N 5 0TE CU1 S1 SING N N 6 0TE CU1 N3 SING N N 7 0TE N1 C5 SING N N 8 0TE C3 C4 DOUB N N 9 0TE S1 C12 SING N N 10 0TE C5 C4 SING N N 11 0TE C5 C6 DOUB N N 12 0TE N3 C6 SING N N 13 0TE N3 N4 SING N N 14 0TE C12 N4 DOUB N N 15 0TE C12 S2 SING N N 16 0TE C6 C7 SING N N 17 0TE S2 C13 SING N N 18 0TE C8 C7 DOUB Y N 19 0TE C8 C9 SING Y N 20 0TE C7 N2 SING Y N 21 0TE C9 C10 DOUB Y N 22 0TE N2 C11 DOUB Y N 23 0TE C10 C11 SING Y N 24 0TE C1 H1 SING N N 25 0TE C2 H2 SING N N 26 0TE C3 H3 SING N N 27 0TE C4 H4 SING N N 28 0TE C8 H5 SING N N 29 0TE C9 H6 SING N N 30 0TE C10 H7 SING N N 31 0TE C11 H8 SING N N 32 0TE C13 H9 SING N N 33 0TE C13 H10 SING N N 34 0TE C13 H11 SING N N 35 # 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 12.01 "Cl[Cu]34SC(=NN4C(c1ncccc1)=C2N3C=CC=C2)SC" 0TE InChI InChI 1.03 "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-,14,15,17,18);1H;/q-2;;+4/p-2" 0TE InChIKey InChI 1.03 YLWQIHKUHNHPEC-UHFFFAOYSA-L 0TE SMILES_CANONICAL CACTVS 3.370 "CSC1=NN2C(=C3C=CC=CN3[Cu@]2(Cl)S1)c4ccccn4" 0TE SMILES CACTVS 3.370 "CSC1=NN2C(=C3C=CC=CN3[Cu]2(Cl)S1)c4ccccn4" 0TE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CSC1=NN2C(=C3C=CC=CN3[Cu]2(S1)Cl)c4ccccn4" 0TE SMILES "OpenEye OEToolkits" 1.7.6 "CSC1=NN2C(=C3C=CC=CN3[Cu]2(S1)Cl)c4ccccn4" # 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 12.01 "chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper" # 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 #