data_X33 # _chem_comp.id X33 _chem_comp.name "Carborane inhibitor" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 B10 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 3 _chem_comp.pdbx_initial_date 2019-10-23 _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 254.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X33 _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 6T7U _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 X33 O1 O1 O 0 1 N N N 16.069 2.860 18.015 16.069 2.860 18.015 O1 X33 1 X33 S S1 S 0 1 N N N 15.609 2.620 16.649 15.609 2.620 16.649 S X33 2 X33 O2 O2 O 0 1 N N N 14.223 2.934 16.420 14.223 2.934 16.420 O2 X33 3 X33 N N1 N 0 1 N N N 15.945 1.182 16.208 15.945 1.182 16.208 N X33 4 X33 C5 C1 C 0 1 N N N 16.543 3.791 15.704 16.543 3.791 15.704 C5 X33 5 X33 C4 C2 C 0 1 N N N 15.966 4.001 14.338 15.966 4.001 14.338 C4 X33 6 X33 C3 C3 C 0 1 N N N 16.841 4.915 13.477 16.841 4.915 13.477 C3 X33 7 X33 C1 C4 C 2 1 N N N 16.766 6.441 13.677 16.766 6.441 13.677 C1 X33 8 X33 B6 B1 B 0 1 N N N 18.263 7.184 13.255 18.263 7.184 13.255 B6 X33 9 X33 B11 B2 B 0 1 N N N 18.387 8.566 14.271 18.387 8.566 14.271 B11 X33 10 X33 B5 B3 B 0 1 N N N 17.679 7.066 14.922 17.679 7.066 14.922 B5 X33 11 X33 B12 B4 B 0 1 N N N 17.059 9.617 13.891 17.059 9.617 13.891 B12 X33 12 X33 B7 B5 B 0 1 N N N 17.848 8.712 12.577 17.848 8.712 12.577 B7 X33 13 X33 B10 B6 B 0 1 N N N 16.964 8.607 15.335 16.964 8.607 15.335 B10 X33 14 X33 B4 B7 B 0 1 N N N 15.901 7.231 14.970 15.901 7.231 14.970 B4 X33 15 X33 B9 B8 B 0 1 N N N 15.508 8.784 14.300 15.508 8.784 14.300 B9 X33 16 X33 B3 B9 B 0 1 N N N 15.348 7.392 13.300 15.348 7.392 13.300 B3 X33 17 X33 B8 B10 B 0 1 N N N 16.111 8.882 12.606 16.111 8.882 12.606 B8 X33 18 X33 C2 C5 C 1 1 N N N 16.803 7.383 12.315 16.803 7.383 12.315 C2 X33 19 X33 H1 H1 H 0 1 N N N 15.623 1.036 15.272 15.623 1.036 15.272 H1 X33 20 X33 H2 H2 H 0 1 N N N 16.935 1.045 16.245 16.935 1.045 16.245 H2 X33 21 X33 H3 H3 H 0 1 N N N 16.550 4.753 16.238 16.550 4.753 16.238 H3 X33 22 X33 H4 H4 H 0 1 N N N 17.574 3.422 15.601 17.574 3.422 15.601 H4 X33 23 X33 H5 H5 H 0 1 N N N 15.873 3.025 13.838 15.873 3.025 13.838 H5 X33 24 X33 H6 H6 H 0 1 N N N 14.970 4.457 14.440 14.970 4.457 14.440 H6 X33 25 X33 H7 H7 H 0 1 N N N 17.885 4.619 13.655 17.885 4.619 13.655 H7 X33 26 X33 H8 H8 H 0 1 N N N 16.577 4.716 12.428 16.577 4.716 12.428 H8 X33 27 # # 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 X33 O1 S DOUB N N 1 X33 S O2 DOUB N N 2 X33 S N SING N N 3 X33 S C5 SING N N 4 X33 C5 C4 SING N N 5 X33 C4 C3 SING N N 6 X33 C3 C1 SING N N 7 X33 C1 B6 SING N N 8 X33 C1 B5 SING N N 9 X33 C1 B4 SING N N 10 X33 C1 C2 SING N N 11 X33 B6 B11 SING N N 12 X33 B6 B5 SING N N 13 X33 B6 B7 SING N N 14 X33 B11 B5 SING N N 15 X33 B11 B12 SING N N 16 X33 B11 B7 SING N N 17 X33 B11 B10 SING N N 18 X33 B5 B10 SING N N 19 X33 B5 B4 SING N N 20 X33 B12 B7 SING N N 21 X33 B12 B10 SING N N 22 X33 B12 B8 SING N N 23 X33 B7 B8 SING N N 24 X33 B7 C2 SING N N 25 X33 B10 B4 SING N N 26 X33 B4 B9 SING N N 27 X33 B4 B3 SING N N 28 X33 B9 B3 SING N N 29 X33 B8 C2 SING N N 30 X33 N H1 SING N N 31 X33 N H2 SING N N 32 X33 C5 H3 SING N N 33 X33 C5 H4 SING N N 34 X33 C4 H5 SING N N 35 X33 C4 H6 SING N N 36 X33 C3 H7 SING N N 37 X33 C3 H8 SING N N 38 X33 B9 B8 SING N N 39 X33 B9 B10 SING N N 40 X33 B9 B12 SING N N 41 X33 B3 C2 SING N N 42 X33 B3 B8 SING N N 43 X33 C1 B3 SING N N 44 X33 C2 B6 SING N N 45 # # 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 X33 InChI InChI 1.03 "InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-5-4-6(5)8(4)9(4)7(4,5)11(5)10(5,6)12(6,8)14(8,9)13(7,9,11)15(10,11,12)14/h1-3H2,(H2,16,17,18)/q+3" X33 InChIKey InChI 1.03 NPJTVSGVTXTRBQ-UHFFFAOYSA-N X33 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)CCC[C++]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C+]3%15%18[B]47%14%16" X33 SMILES CACTVS 3.385 "N[S](=O)(=O)CCC[C++]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C+]3%15%18[B]47%14%16" X33 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1234B567B189B212B33%10B454B656B787B911[C+]232B4%105[C+2]7612CCCS(=O)(=O)N" X33 SMILES "OpenEye OEToolkits" 2.0.7 "B1234B567B189B212B33%10B454B656B787B911[C+]232B4%105[C+2]7612CCCS(=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 X33 "Create component" 2019-10-23 PDBE X33 "Initial release" 2020-06-17 RCSB ##