data_6O0 # _chem_comp.id 6O0 _chem_comp.name "(1-butyl-3-methyl-1,3-dihydro-2H-imidazol-2-ylidene)(chloro)gold" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 Au Cl N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-12 _chem_comp.pdbx_modified_date 2016-07-08 _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 370.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6O0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5JVX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6O0 C4 C1 C 0 1 N N N 5.380 -22.085 -13.899 2.223 2.459 -0.345 C4 6O0 1 6O0 C5 C2 C 0 1 N N N 5.541 -22.456 -11.431 2.418 -0.006 -0.941 C5 6O0 2 6O0 C6 C3 C 0 1 N N N 6.870 -23.064 -10.970 3.063 -0.716 0.251 C6 6O0 3 6O0 N1 N1 N 0 1 N N N 5.932 -19.996 -13.900 0.107 2.559 0.293 N1 6O0 4 6O0 C7 C4 C 0 1 N N N 7.770 -23.764 -11.946 3.812 -1.956 -0.239 C7 6O0 5 6O0 C8 C5 C 0 1 N N N 8.932 -24.577 -11.406 4.458 -2.666 0.953 C8 6O0 6 6O0 N2 N2 N 0 1 N N N 5.622 -21.676 -12.614 1.699 1.182 -0.472 N2 6O0 7 6O0 AU AU1 AU 0 0 N N N 6.422 -19.200 -11.059 -0.867 -0.206 -0.035 AU 6O0 8 6O0 C1 C6 C 0 1 N N N 6.040 -20.340 -12.596 0.362 1.234 -0.071 C1 6O0 9 6O0 C3 C7 C 0 1 N N N 5.568 -21.032 -14.736 1.282 3.274 0.113 C3 6O0 10 6O0 C2 C8 C 0 1 N N N 6.221 -18.692 -14.354 -1.166 3.094 0.781 C2 6O0 11 6O0 H4 H1 H 0 1 N N N 5.088 -23.081 -14.197 3.238 2.745 -0.578 H4 6O0 12 6O0 H5A H2 H 0 1 N N N 5.160 -21.814 -10.623 3.191 0.293 -1.648 H5A 6O0 13 6O0 H5B H3 H 0 1 N N N 4.833 -23.278 -11.611 1.718 -0.683 -1.432 H5B 6O0 14 6O0 H6B H4 H 0 1 N N N 6.626 -23.796 -10.186 3.762 -0.039 0.742 H6B 6O0 15 6O0 H6A H5 H 0 1 N N N 7.457 -22.242 -10.534 2.289 -1.015 0.958 H6A 6O0 16 6O0 H7A H6 H 0 1 N N N 8.193 -22.994 -12.608 3.113 -2.633 -0.730 H7A 6O0 17 6O0 H7B H7 H 0 1 N N N 7.141 -24.448 -12.534 4.586 -1.658 -0.946 H7B 6O0 18 6O0 H8C H8 H 0 1 N N N 9.489 -25.022 -12.243 4.992 -3.550 0.604 H8C 6O0 19 6O0 H8B H9 H 0 1 N N N 9.600 -23.922 -10.828 5.157 -1.989 1.444 H8B 6O0 20 6O0 H8A H10 H 0 1 N N N 8.549 -25.376 -10.755 3.684 -2.965 1.661 H8A 6O0 21 6O0 H3 H11 H 0 1 N N N 5.458 -21.010 -15.810 1.409 4.328 0.309 H3 6O0 22 6O0 H2C H12 H 0 1 N N N 6.483 -18.055 -13.497 -1.201 3.016 1.867 H2C 6O0 23 6O0 H2B H13 H 0 1 N N N 7.066 -18.728 -15.057 -1.256 4.141 0.489 H2B 6O0 24 6O0 H2A H14 H 0 1 N N N 5.338 -18.277 -14.863 -1.989 2.525 0.349 H2A 6O0 25 6O0 CL2 CL2 CL 0 0 N Y N ? ? ? -2.399 -2.001 0.009 CL2 6O0 26 # 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 6O0 C3 N1 SING N N 1 6O0 C3 C4 DOUB N N 2 6O0 C2 N1 SING N N 3 6O0 N1 C1 SING N N 4 6O0 C4 N2 SING N N 5 6O0 N2 C1 SING N N 6 6O0 N2 C5 SING N N 7 6O0 C1 AU DOUB N N 8 6O0 C7 C8 SING N N 9 6O0 C7 C6 SING N N 10 6O0 C5 C6 SING N N 11 6O0 C4 H4 SING N N 12 6O0 C5 H5A SING N N 13 6O0 C5 H5B SING N N 14 6O0 C6 H6B SING N N 15 6O0 C6 H6A SING N N 16 6O0 C7 H7A SING N N 17 6O0 C7 H7B SING N N 18 6O0 C8 H8C SING N N 19 6O0 C8 H8B SING N N 20 6O0 C8 H8A SING N N 21 6O0 C3 H3 SING N N 22 6O0 C2 H2C SING N N 23 6O0 C2 H2B SING N N 24 6O0 C2 H2A SING N N 25 6O0 AU CL2 SING N N 26 # 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 6O0 SMILES ACDLabs 12.01 "C=1N(CCCC)C(\N(C=1)C)=[Au]\Cl" 6O0 InChI InChI 1.03 "InChI=1S/C8H14N2.Au.ClH/c1-3-4-5-10-7-6-9(2)8-10;;/h6-7H,3-5H2,1-2H3;;1H/q;+1;/p-1" 6O0 InChIKey InChI 1.03 VPJMTYLCIKLAAU-UHFFFAOYSA-M 6O0 SMILES_CANONICAL CACTVS 3.385 "CCCCN1C=CN(C)C1=[Au]Cl" 6O0 SMILES CACTVS 3.385 "CCCCN1C=CN(C)C1=[Au]Cl" 6O0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCN1C=CN(C1=[Au]Cl)C" 6O0 SMILES "OpenEye OEToolkits" 2.0.4 "CCCCN1C=CN(C1=[Au]Cl)C" # 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 6O0 "SYSTEMATIC NAME" ACDLabs 12.01 "(1-butyl-3-methyl-1,3-dihydro-2H-imidazol-2-ylidene)(chloro)gold" 6O0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1-butyl-3-methyl-imidazol-2-ylidene)-chloranyl-gold" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6O0 "Create component" 2016-05-12 EBI 6O0 "Other modification" 2016-05-19 EBI 6O0 "Initial release" 2016-07-13 RCSB #