data_9RD # _chem_comp.id 9RD _chem_comp.name "(cyclohex-1-ene-1,2-diamine)platinum(2+)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 N2 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2017-06-02 _chem_comp.pdbx_modified_date 2019-02-08 _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 307.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9RD _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 5VVZ _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 9RD PT PT1 PT 2 0 N N N -28.759 -53.057 -8.214 -1.179 0.001 0.043 PT 9RD 1 9RD N1 N1 N 0 1 N N N -30.408 -52.680 -9.079 0.262 1.522 -0.342 N1 9RD 2 9RD N2 N2 N 0 1 N N N -29.529 -52.395 -6.506 0.265 -1.543 -0.227 N2 9RD 3 9RD C1 C1 C 0 1 N N N -31.398 -52.151 -8.137 1.432 0.650 -0.174 C1 9RD 4 9RD C2 C2 C 0 1 N N N -30.945 -51.933 -6.672 1.433 -0.659 -0.116 C2 9RD 5 9RD C3 C3 C 0 1 N N N -31.654 -51.168 -5.905 2.716 -1.476 0.098 C3 9RD 6 9RD C4 C4 C 0 1 N N N -32.613 -50.149 -6.531 3.948 -0.650 -0.237 C4 9RD 7 9RD C5 C5 C 0 1 N N N -33.426 -50.733 -7.708 3.848 0.669 0.539 C5 9RD 8 9RD C6 C6 C 0 1 N N N -32.532 -51.405 -8.744 2.721 1.482 -0.080 C6 9RD 9 9RD H1 H1 H 0 1 N N N -30.251 -52.004 -9.799 0.191 1.885 -1.281 H1 9RD 10 9RD H2 H2 H 0 1 N N N -32.261 -51.828 -5.268 2.770 -1.793 1.139 H2 9RD 11 9RD H3 H3 H 0 1 N N N -30.949 -50.601 -5.279 2.691 -2.357 -0.544 H3 9RD 12 9RD H4 H4 H 0 1 N N N -32.026 -49.295 -6.900 4.847 -1.188 0.063 H4 9RD 13 9RD H5 H5 H 0 1 N N N -33.314 -49.805 -5.756 3.979 -0.449 -1.308 H5 9RD 14 9RD H6 H6 H 0 1 N N N -33.982 -49.918 -8.194 3.624 0.466 1.586 H6 9RD 15 9RD H7 H7 H 0 1 N N N -34.135 -51.477 -7.315 4.786 1.217 0.461 H7 9RD 16 9RD H8 H8 H 0 1 N N N -32.125 -50.631 -9.411 3.016 1.799 -1.081 H8 9RD 17 9RD H9 H9 H 0 1 N N N -33.142 -52.109 -9.329 2.535 2.363 0.534 H9 9RD 18 9RD H10 H10 H 0 1 N N N -29.507 -53.135 -5.834 0.234 -2.226 0.515 H10 9RD 19 9RD H11 H11 H 0 1 N N N -28.976 -51.630 -6.177 0.197 -1.973 -1.137 H11 9RD 20 9RD H12 H12 H 0 1 N N N -30.763 -53.523 -9.484 0.233 2.257 0.349 H12 9RD 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 9RD N1 PT SING N N 1 9RD N1 C1 SING N N 2 9RD C6 C1 SING N N 3 9RD C6 C5 SING N N 4 9RD PT N2 SING N N 5 9RD C1 C2 DOUB N N 6 9RD C5 C4 SING N N 7 9RD C2 N2 SING N N 8 9RD C2 C3 SING N N 9 9RD C4 C3 SING N N 10 9RD N1 H1 SING N N 11 9RD C3 H2 SING N N 12 9RD C3 H3 SING N N 13 9RD C4 H4 SING N N 14 9RD C4 H5 SING N N 15 9RD C5 H6 SING N N 16 9RD C5 H7 SING N N 17 9RD C6 H8 SING N N 18 9RD C6 H9 SING N N 19 9RD N2 H10 SING N N 20 9RD N2 H11 SING N N 21 9RD N1 H12 SING N N 22 # 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 9RD SMILES ACDLabs 12.01 "[Pt+2]1[nH+]c2c([nH+]1)CCCC2" 9RD InChI InChI 1.03 "InChI=1S/C6H12N2.Pt/c7-5-3-1-2-4-6(5)8;/h1-4,7-8H2;/q;+4" 9RD InChIKey InChI 1.03 VBIULXMWZOJODI-UHFFFAOYSA-N 9RD SMILES_CANONICAL CACTVS 3.385 "[Pt++].NC1=C(N)CCCC1" 9RD SMILES CACTVS 3.385 "[Pt++].NC1=C(N)CCCC1" 9RD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC2=C(C1)[NH2+][Pt+2][NH2+]2" 9RD SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC2=C(C1)[NH2+][Pt+2][NH2+]2" # 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 9RD "SYSTEMATIC NAME" ACDLabs 12.01 "(cyclohex-1-ene-1,2-diamine-kappa~2~N,N')platinum(4+)" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9RD "Create component" 2017-06-02 RCSB 9RD "Initial release" 2019-02-13 RCSB #