data_8WV # _chem_comp.id 8WV _chem_comp.name "dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 Cl2 Os" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-14 _chem_comp.pdbx_modified_date 2017-03-28 _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 391.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8WV _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 5V4I _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 8WV C10 C1 C 0 1 N N N 11.761 -8.765 -1.985 11.761 -8.765 -1.985 C10 8WV 1 8WV C11 C2 C 0 1 N N N 9.940 -9.067 -4.999 9.940 -9.067 -4.999 C11 8WV 2 8WV C01 C3 C 0 1 N N N 6.555 -7.557 -6.128 6.555 -7.557 -6.128 C01 8WV 3 8WV OS02 OS1 OS 0 0 N N N 8.069 -10.175 -4.622 8.069 -10.175 -4.622 OS02 8WV 4 8WV CL03 CL1 CL 0 0 N N N 8.505 -11.844 -6.249 8.505 -11.844 -6.249 CL03 8WV 5 8WV C04 C4 C 0 1 N N N 8.879 -8.570 -5.834 8.879 -8.570 -5.834 C04 8WV 6 8WV C05 C5 C 0 1 N N N 8.566 -8.728 -3.050 8.566 -8.728 -3.050 C05 8WV 7 8WV C06 C6 C 0 1 N N N 7.514 -8.182 -3.838 7.514 -8.182 -3.838 C06 8WV 8 8WV C07 C7 C 0 1 N N N 7.688 -8.090 -5.285 7.688 -8.090 -5.285 C07 8WV 9 8WV C08 C8 C 0 1 N N N 9.779 -9.166 -3.560 9.779 -9.166 -3.560 C08 8WV 10 8WV C09 C9 C 0 1 N N N 10.812 -9.725 -2.612 10.812 -9.725 -2.612 C09 8WV 11 8WV C12 C10 C 0 1 N N N 11.607 -10.918 -3.208 11.607 -10.918 -3.208 C12 8WV 12 8WV CL13 CL2 CL 0 0 N N N 5.792 -10.815 -5.015 5.792 -10.815 -5.015 CL13 8WV 13 8WV H1 H1 H 0 1 N N N 12.451 -9.310 -1.324 12.451 -9.310 -1.324 H1 8WV 14 8WV H2 H2 H 0 1 N N N 12.335 -8.251 -2.770 12.335 -8.251 -2.770 H2 8WV 15 8WV H3 H3 H 0 1 N N N 11.199 -8.024 -1.398 11.198 -8.024 -1.398 H3 8WV 16 8WV H5 H5 H 0 1 N N N 6.677 -6.472 -6.264 6.677 -6.472 -6.264 H5 8WV 17 8WV H6 H6 H 0 1 N N N 6.564 -8.053 -7.110 6.564 -8.053 -7.110 H6 8WV 18 8WV H7 H7 H 0 1 N N N 5.598 -7.757 -5.624 5.598 -7.757 -5.624 H7 8WV 19 8WV H11 H11 H 0 1 N N N 10.238 -10.157 -1.779 10.238 -10.157 -1.779 H11 8WV 20 8WV H12 H12 H 0 1 N N N 10.908 -11.630 -3.672 10.908 -11.630 -3.672 H12 8WV 21 8WV H13 H13 H 0 1 N N N 12.311 -10.547 -3.968 12.311 -10.547 -3.968 H13 8WV 22 8WV H14 H14 H 0 1 N N N 12.166 -11.423 -2.406 12.166 -11.423 -2.406 H14 8WV 23 # 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 8WV C10 C09 SING N N 1 8WV C11 OS02 SING N N 2 8WV C11 C04 DOUB N N 3 8WV C11 C08 SING N N 4 8WV C01 C07 SING N N 5 8WV OS02 CL03 SING N N 6 8WV OS02 C04 SING N N 7 8WV OS02 C05 SING N N 8 8WV OS02 C06 SING N N 9 8WV OS02 C07 SING N N 10 8WV OS02 C08 SING N N 11 8WV OS02 CL13 SING N N 12 8WV C04 C07 SING N N 13 8WV C05 C06 SING N N 14 8WV C05 C08 DOUB N N 15 8WV C06 C07 DOUB N N 16 8WV C08 C09 SING N N 17 8WV C09 C12 SING N N 18 8WV C10 H1 SING N N 19 8WV C10 H2 SING N N 20 8WV C10 H3 SING N N 21 8WV C01 H5 SING N N 22 8WV C01 H6 SING N N 23 8WV C01 H7 SING N N 24 8WV C09 H11 SING N N 25 8WV C12 H12 SING N N 26 8WV C12 H13 SING N N 27 8WV C12 H14 SING N N 28 # 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 8WV SMILES ACDLabs 12.01 "CC(C6=5C=1[Os]4326(Cl)(C=1C2(C)=C3C4=5)Cl)C" 8WV InChI InChI 1.03 "InChI=1S/C10H10.2ClH.Os/c1-8(2)10-6-4-9(3)5-7-10;;;/h8H,1-3H3;2*1H;/q;;;+2/p-2" 8WV InChIKey InChI 1.03 WKSPPTHHDBHBPQ-UHFFFAOYSA-L 8WV SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=CC=C(C)C=C1.Cl[Os]Cl" 8WV SMILES CACTVS 3.385 "CC(C)C1=CC=C(C)C=C1.Cl[Os]Cl" 8WV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C12=C3[Os]1456(C2=C4C5(=C63)C)(Cl)Cl" 8WV SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C12=C3[Os]1456(C2=C4C5(=C63)C)(Cl)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 8WV "SYSTEMATIC NAME" ACDLabs 12.01 "dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8WV "Create component" 2017-03-14 RCSB 8WV "Initial release" 2017-04-02 RCSB #