data_25X # _chem_comp.id 25X _chem_comp.name "1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 B10 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-30 _chem_comp.pdbx_modified_date 2013-12-27 _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 241.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 25X _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 4MDG _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 25X O2 O2 O 0 1 N N N -6.514 3.083 16.108 -6.514 3.083 16.108 O2 25X 1 25X S S S 0 1 N N N -5.202 2.601 16.443 -5.202 2.601 16.443 S 25X 2 25X O1 O1 O 0 1 N N N -4.804 2.815 17.802 -4.804 2.815 17.802 O1 25X 3 25X N2 N2 N 0 1 N N N -5.138 0.989 16.116 -5.138 0.989 16.116 N2 25X 4 25X N1 N1 N 0 1 N N N -4.137 3.479 15.541 -4.137 3.479 15.541 N1 25X 5 25X C3 C3 C 0 1 N N N -4.308 3.501 14.132 -4.308 3.501 14.132 C3 25X 6 25X C1 C1 C 0 1 N N N -4.231 4.888 13.532 -4.231 4.888 13.532 C1 25X 7 25X B6 B6 B 0 1 N N N -5.627 5.581 12.805 -5.627 5.581 12.805 B6 25X 8 25X B5 B5 B 0 1 N N N -4.216 5.084 11.844 -4.216 5.084 11.844 B5 25X 9 25X B3 B3 B 0 1 N N N -3.252 6.006 14.402 -3.252 6.006 14.402 B3 25X 10 25X C2 C2 C 0 1 N N N -4.959 6.166 14.266 -4.959 6.166 14.266 C2 25X 11 25X B7 B7 B 0 1 N N N -5.481 7.329 13.130 -5.481 7.329 13.130 B7 25X 12 25X B4 B4 B 0 1 N N N -2.756 5.350 12.837 -2.756 5.350 12.837 B4 25X 13 25X B10 B10 B 0 1 N N N -3.179 6.522 11.578 -3.179 6.522 11.578 B10 25X 14 25X B12 B12 B 0 1 N N N -3.967 7.907 12.376 -3.967 7.907 12.376 B12 25X 15 25X B9 B9 B 0 1 N N N -2.592 7.100 13.175 -2.592 7.100 13.175 B9 25X 16 25X B11 B11 B 0 1 N N N -4.967 6.667 11.556 -4.967 6.667 11.556 B11 25X 17 25X B8 B8 B 0 1 N N N -4.023 7.583 14.128 -4.023 7.583 14.128 B8 25X 18 25X H1 H1 H 0 1 N N N -4.230 0.638 16.344 -4.230 0.638 16.344 H1 25X 19 25X H2 H2 H 0 1 N N N -5.827 0.511 16.661 -5.827 0.511 16.661 H2 25X 20 25X H3 H3 H 0 1 N N N -4.188 4.425 15.860 -4.188 4.425 15.860 H3 25X 21 25X H4 H4 H 0 1 N N N -3.521 2.881 13.677 -3.521 2.882 13.677 H4 25X 22 25X H5 H5 H 0 1 N N N -5.294 3.074 13.895 -5.294 3.074 13.895 H5 25X 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 25X O2 S DOUB N N 1 25X S O1 DOUB N N 2 25X S N2 SING N N 3 25X S N1 SING N N 4 25X N1 C3 SING N N 5 25X C3 C1 SING N N 6 25X C1 B6 SING N N 7 25X C1 B5 SING N N 8 25X C1 B3 SING N N 9 25X C1 C2 SING N N 10 25X C1 B4 SING N N 11 25X B6 B5 SING N N 12 25X B6 C2 SING N N 13 25X B6 B7 SING N N 14 25X B6 B11 SING N N 15 25X B5 B4 SING N N 16 25X B5 B10 SING N N 17 25X B5 B11 SING N N 18 25X B3 C2 SING N N 19 25X B3 B4 SING N N 20 25X B3 B9 SING N N 21 25X B3 B8 SING N N 22 25X C2 B7 SING N N 23 25X C2 B8 SING N N 24 25X B7 B12 SING N N 25 25X B7 B11 SING N N 26 25X B7 B8 SING N N 27 25X B4 B10 SING N N 28 25X B4 B9 SING N N 29 25X B10 B12 SING N N 30 25X B10 B11 SING N N 31 25X B12 B9 SING N N 32 25X B12 B11 SING N N 33 25X B12 B8 SING N N 34 25X B9 B8 SING N N 35 25X B9 B10 SING N N 36 25X N2 H1 SING N N 37 25X N2 H2 SING N N 38 25X N1 H3 SING N N 39 25X C3 H4 SING N N 40 25X C3 H5 SING N N 41 # 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 25X InChI InChI 1.03 "InChI=1S/C3H5B10N2O2S/c14-18(16,17)15-1-3-2-4(3)6(2)7(2)5(2,3)9(3)8(3,4)10(4,6)12(6,7)11(5,7,9)13(8,9,10)12/h15H,1H2,(H2,14,16,17)" 25X InChIKey InChI 1.03 WQWJNYUSODCUQX-UHFFFAOYSA-N 25X SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)NC[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" 25X SMILES CACTVS 3.385 "N[S](=O)(=O)NC[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" 25X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B1234B567B189B212B33%10B454B656B787B911C232B4%105C7612CNS(=O)(=O)N" 25X SMILES "OpenEye OEToolkits" 1.7.6 "B1234B567B189B212B33%10B454B656B787B911C232B4%105C7612CNS(=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 25X "Create component" 2013-08-30 RCSB 25X "Initial release" 2014-01-01 RCSB #