data_8ZR # _chem_comp.id 8ZR _chem_comp.name "~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 Cu N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-14 _chem_comp.pdbx_modified_date 2018-08-31 _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 285.856 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8ZR _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 Y _chem_comp.pdbx_model_coordinates_db_code 5YB1 _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 8ZR C10 C1 C 0 1 Y N N -17.013 -55.877 21.995 ? ? ? C10 8ZR 1 8ZR C11 C2 C 0 1 Y N N -16.751 -54.552 22.028 ? ? ? C11 8ZR 2 8ZR C12 C3 C 0 1 Y N N -17.767 -53.660 22.021 ? ? ? C12 8ZR 3 8ZR C13 C4 C 0 1 Y N N -19.086 -54.103 21.979 ? ? ? C13 8ZR 4 8ZR C14 C5 C 0 1 N N N -20.231 -53.073 21.976 ? ? ? C14 8ZR 5 8ZR C2 C6 C 0 1 N N N -21.714 -61.925 22.266 ? ? ? C2 8ZR 6 8ZR C3 C7 C 0 1 N N N -23.728 -60.771 21.235 ? ? ? C3 8ZR 7 8ZR C4 C8 C 0 1 N N N -21.644 -59.428 21.797 ? ? ? C4 8ZR 8 8ZR C8 C9 C 0 1 N N N -18.510 -57.714 21.919 ? ? ? C8 8ZR 9 8ZR C9 C10 C 0 1 Y N N -18.328 -56.328 21.953 ? ? ? C9 8ZR 10 8ZR N1 N1 N 0 1 N N N -22.357 -60.709 21.758 ? ? ? N1 8ZR 11 8ZR N15 N2 N 0 1 Y N N -19.360 -55.445 21.944 ? ? ? N15 8ZR 12 8ZR N6 N3 N 0 1 N N N -20.392 -59.259 21.837 ? ? ? N6 8ZR 13 8ZR N7 N4 N 0 1 N N N -19.822 -57.993 21.879 ? ? ? N7 8ZR 14 8ZR S5 S1 S 0 1 N N N -22.340 -57.927 21.809 ? ? ? S5 8ZR 15 8ZR CU1 CU1 CU 0 0 N N N -21.102 -56.370 21.884 ? ? ? CU1 8ZR 16 8ZR H10 H1 H 0 1 N N N -16.200 -56.587 22.001 ? ? ? H10 8ZR 17 8ZR H11 H2 H 0 1 N N N -15.729 -54.205 22.060 ? ? ? H11 8ZR 18 8ZR H12 H3 H 0 1 N N N -17.555 -52.601 22.048 ? ? ? H12 8ZR 19 8ZR H13 H4 H 0 1 N N N -21.197 -53.598 21.940 ? ? ? H13 8ZR 20 8ZR H14 H5 H 0 1 N N N -20.178 -52.464 22.890 ? ? ? H14 8ZR 21 8ZR H15 H6 H 0 1 N N N -20.135 -52.421 21.095 ? ? ? H15 8ZR 22 8ZR H22 H7 H 0 1 N N N -20.698 -61.686 22.613 ? ? ? H22 8ZR 23 8ZR H23 H8 H 0 1 N N N -22.302 -62.328 23.104 ? ? ? H23 8ZR 24 8ZR H21 H9 H 0 1 N N N -21.660 -62.674 21.462 ? ? ? H21 8ZR 25 8ZR H32 H10 H 0 1 N N N -24.040 -59.770 20.902 ? ? ? H32 8ZR 26 8ZR H31 H11 H 0 1 N N N -23.765 -61.468 20.385 ? ? ? H31 8ZR 27 8ZR H30 H12 H 0 1 N N N -24.407 -61.122 22.026 ? ? ? H30 8ZR 28 8ZR H2 H15 H 0 1 N N N -17.717 -58.447 21.924 ? ? ? H2 8ZR 29 8ZR H3 H14 H 0 1 N N N -19.794 -60.061 21.838 ? ? ? H3 8ZR 30 # # 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 8ZR C10 C11 DOUB Y N 1 8ZR C10 C9 SING Y N 2 8ZR C11 C12 SING Y N 3 8ZR C12 C13 DOUB Y N 4 8ZR C13 C14 SING N N 5 8ZR C13 N15 SING Y N 6 8ZR C2 N1 SING N N 7 8ZR C3 N1 SING N N 8 8ZR C4 N1 SING N N 9 8ZR C4 N6 SING N N 10 8ZR C4 S5 DOUB N N 11 8ZR C8 C9 SING N N 12 8ZR C8 N7 DOUB N N 13 8ZR C9 N15 DOUB Y N 14 8ZR N15 CU1 SING N N 15 8ZR N6 N7 SING N N 16 8ZR N7 CU1 SING N N 17 8ZR S5 CU1 SING N N 18 8ZR C10 H10 SING N N 19 8ZR C11 H11 SING N N 20 8ZR C12 H12 SING N N 21 8ZR C14 H13 SING N N 22 8ZR C14 H14 SING N N 23 8ZR C14 H15 SING N N 24 8ZR C2 H22 SING N N 25 8ZR C2 H23 SING N N 26 8ZR C2 H21 SING N N 27 8ZR C3 H32 SING N N 28 8ZR C3 H31 SING N N 29 8ZR C3 H30 SING N N 30 8ZR C8 H2 SING N N 31 8ZR N6 H3 SING N N 32 # # 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 8ZR InChI InChI 1.03 "InChI=1S/C10H14N4S.Cu/c1-8-5-4-6-9(12-8)7-11-13-10(15)14(2)3;/h4-7H,1-3H3,(H,13,15);/b11-7+;" 8ZR InChIKey InChI 1.03 ZYDBCACRMLYTBZ-RVDQCCQOSA-N 8ZR SMILES_CANONICAL CACTVS 3.385 "[Cu].CN(C)C(=S)NN=Cc1cccc(C)n1" 8ZR SMILES CACTVS 3.385 "[Cu].CN(C)C(=S)NN=Cc1cccc(C)n1" 8ZR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC=CC2=[N]1[Cu]3[N](=C2)NC(=[S]3)N(C)C" 8ZR SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC=CC2=[N]1[Cu]3[N](=C2)NC(=[S]3)N(C)C" # _pdbx_chem_comp_identifier.comp_id 8ZR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8ZR "Create component" 2017-11-14 RCSB 8ZR "Initial release" 2018-09-05 RCSB ##