data_MYW # _chem_comp.id MYW _chem_comp.name " Nidocarborane" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 B9 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-10-29 _chem_comp.pdbx_modified_date 2020-06-12 _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 243.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MYW _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 6T9Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 MYW O2 O1 O 0 1 N N N 16.387 2.986 17.950 16.387 2.986 17.950 O2 MYW 1 MYW C4 C1 C 0 1 N N N 16.336 4.898 15.239 16.336 4.898 15.239 C4 MYW 2 MYW C5 C2 C 0 1 N N N 16.648 3.419 15.297 16.648 3.419 15.297 C5 MYW 3 MYW S S1 S 0 1 N N N 15.733 2.587 16.612 15.733 2.587 16.612 S MYW 4 MYW O1 O2 O 0 1 N N N 14.253 2.925 16.437 14.253 2.925 16.437 O1 MYW 5 MYW N01 N1 N 0 1 N N N 15.978 1.014 16.295 15.978 1.014 16.295 N01 MYW 6 MYW C3 C3 C 0 1 N N N 17.358 5.650 14.388 17.358 5.650 14.388 C3 MYW 7 MYW C7 C4 C 1 1 N N N 16.880 7.052 13.988 16.880 7.052 13.988 C7 MYW 8 MYW B2 B1 B 0 1 N N N 15.233 7.481 13.853 15.233 7.481 13.853 B2 MYW 9 MYW B3 B2 B 0 1 N N N 16.249 8.078 15.183 16.249 8.078 15.183 B3 MYW 10 MYW C11 C5 C 0 1 N N R 16.354 7.299 12.444 16.354 7.299 12.444 C11 MYW 11 MYW B6 B3 B 0 1 N N N 15.229 8.669 12.563 15.229 8.669 12.563 B6 MYW 12 MYW B1 B4 B 0 1 N N N 15.161 9.165 14.328 15.161 9.165 14.328 B1 MYW 13 MYW B10 B5 B 0 1 N N N 16.879 8.951 11.923 16.879 8.951 11.923 B10 MYW 14 MYW B5 B6 B 0 1 N N N 16.191 10.068 13.147 16.191 10.068 13.147 B5 MYW 15 MYW B9 B7 B 0 1 N N N 17.858 9.528 13.296 17.858 9.528 13.296 B9 MYW 16 MYW B8 B8 B 0 1 N N N 17.794 8.320 14.382 17.794 8.320 14.382 B8 MYW 17 MYW B4 B9 B 0 1 N N N 16.819 9.707 14.732 16.819 9.707 14.732 B4 MYW 18 MYW H1 H1 H 0 1 N N N 15.336 5.036 14.802 15.336 5.036 14.802 H1 MYW 19 MYW H2 H2 H 0 1 N N N 16.350 5.307 16.260 16.350 5.307 16.260 H2 MYW 20 MYW H3 H3 H 0 1 N N N 16.380 2.961 14.333 16.380 2.961 14.333 H3 MYW 21 MYW H4 H4 H 0 1 N N N 17.725 3.290 15.477 17.725 3.290 15.477 H4 MYW 22 MYW H5 H5 H 0 1 N N N 15.546 0.778 15.425 15.546 0.778 15.425 H5 MYW 23 MYW H6 H6 H 0 1 N N N 16.960 0.834 16.239 16.960 0.834 16.239 H6 MYW 24 MYW H7 H7 H 0 1 N N N 18.291 5.747 14.963 18.291 5.747 14.963 H7 MYW 25 MYW H8 H8 H 0 1 N N N 17.549 5.069 13.474 17.549 5.069 13.474 H8 MYW 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 MYW O2 S DOUB N N 1 MYW C4 C5 SING N N 2 MYW C4 C3 SING N N 3 MYW C5 S SING N N 4 MYW S O1 DOUB N N 5 MYW S N01 SING N N 6 MYW C3 C7 SING N N 7 MYW C7 B2 SING N N 8 MYW C7 B3 SING N N 9 MYW C7 C11 SING N N 10 MYW C7 B8 SING N N 11 MYW B2 B3 SING N N 12 MYW B2 B6 SING N N 13 MYW B2 B1 SING N N 14 MYW B3 B1 SING N N 15 MYW B3 B8 SING N N 16 MYW B3 B4 SING N N 17 MYW B6 B10 SING N N 18 MYW B1 B4 SING N N 19 MYW B10 B5 SING N N 20 MYW B10 B9 SING N N 21 MYW B5 B9 SING N N 22 MYW B5 B4 SING N N 23 MYW B9 B8 SING N N 24 MYW B9 B4 SING N N 25 MYW B8 B4 SING N N 26 MYW C4 H1 SING N N 27 MYW C4 H2 SING N N 28 MYW C5 H3 SING N N 29 MYW C5 H4 SING N N 30 MYW N01 H5 SING N N 31 MYW N01 H6 SING N N 32 MYW C3 H7 SING N N 33 MYW C3 H8 SING N N 34 MYW B5 B6 SING N N 35 MYW B5 B1 SING N N 36 MYW B10 C11 SING N N 37 MYW B2 C11 SING N N 38 MYW B6 C11 SING N N 39 MYW B1 B6 SING N N 40 # # 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 MYW InChI InChI 1.03 "InChI=1S/C5H8B9NO2S/c15-18(16,17)3-1-2-5-4-6-8-7(5)11(5)9(4,5)10(4,6)12(6,8)13(7,8,11)14(9,10,11)12/h1-3H2,(H2,15,16,17)/q+1" MYW InChIKey InChI 1.03 XHKOWSMMXUGPDO-UHFFFAOYSA-N MYW SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)CCC[C+]123[B]45[B+]67[B-]89[C@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15" MYW SMILES CACTVS 3.385 "N[S](=O)(=O)CCC[C+]123[B]45[B+]67[B-]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15" MYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B123B45B167B289B31B823B966B744B622[C@@]45[C+]321CCCS(=O)(=O)N" MYW SMILES "OpenEye OEToolkits" 2.0.7 "B123B45B167B289B31B823B966B744B622C45[C+]321CCCS(=O)(=O)N" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MYW "Create component" 2019-10-29 PDBE MYW "Initial release" 2020-06-17 RCSB ##