data_QQQ # _chem_comp.id QQQ _chem_comp.name "1-(1-methylethyl)-1H-benzimidazole-2-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 240.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QQQ _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 3GNC _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 QQQ O11 O11 O 0 1 N N N 2.346 52.341 41.116 -2.818 -0.391 -1.365 O11 QQQ 1 QQQ S10 S10 S 0 1 N N N 2.849 51.601 40.013 -2.343 -0.520 0.075 S10 QQQ 2 QQQ O13 O13 O 0 1 N N N 1.913 51.687 38.929 -2.726 0.681 0.732 O13 QQQ 3 QQQ O12 O12 O 0 1 N N N 3.019 50.026 40.343 -2.746 -1.809 0.517 O12 QQQ 4 QQQ C8 C8 C 0 1 Y N N 4.320 52.209 39.536 -0.582 -0.531 0.045 C8 QQQ 5 QQQ N7 N7 N 0 1 Y N N 4.479 52.661 38.269 0.156 -1.602 0.050 N7 QQQ 6 QQQ C3 C3 C 0 1 Y N N 5.762 53.057 38.224 1.468 -1.253 0.021 C3 QQQ 7 QQQ C4 C4 C 0 1 Y N N 6.547 53.607 37.229 2.660 -1.982 0.012 C4 QQQ 8 QQQ C5 C5 C 0 1 Y N N 7.877 53.929 37.488 3.859 -1.327 -0.019 C5 QQQ 9 QQQ C6 C6 C 0 1 Y N N 8.433 53.715 38.754 3.907 0.059 -0.043 C6 QQQ 10 QQQ C1 C1 C 0 1 Y N N 7.684 53.168 39.796 2.744 0.799 -0.034 C1 QQQ 11 QQQ C2 C2 C 0 1 Y N N 6.357 52.822 39.572 1.517 0.152 -0.003 C2 QQQ 12 QQQ N9 N9 N 0 1 Y N N 5.401 52.303 40.345 0.204 0.578 0.008 N9 QQQ 13 QQQ C14 C14 C 0 1 N N N 5.566 51.885 41.768 -0.257 1.969 -0.014 C14 QQQ 14 QQQ C15 C15 C 0 1 N N N 6.013 53.014 42.686 0.184 2.673 1.270 C15 QQQ 15 QQQ C16 C16 C 0 1 N N N 6.609 50.764 41.791 0.347 2.687 -1.223 C16 QQQ 16 QQQ HO11 HO11 H 0 0 N N N 2.234 51.763 41.861 -3.780 -0.375 -1.463 HO11 QQQ 17 QQQ H4 H4 H 0 1 N N N 6.129 53.787 36.250 2.634 -3.062 0.031 H4 QQQ 18 QQQ H5 H5 H 0 1 N N N 8.487 54.349 36.702 4.778 -1.895 -0.026 H5 QQQ 19 QQQ H6 H6 H 0 1 N N N 9.466 53.979 38.928 4.863 0.562 -0.068 H6 QQQ 20 QQQ H1 H1 H 0 1 N N N 8.131 53.015 40.767 2.788 1.878 -0.052 H1 QQQ 21 QQQ H14 H14 H 0 1 N N N 4.587 51.557 42.148 -1.344 1.990 -0.085 H14 QQQ 22 QQQ H15 H15 H 0 1 N N N 6.121 52.632 43.712 1.272 2.652 1.341 H15 QQQ 23 QQQ H15A H15A H 0 0 N N N 6.979 53.408 42.338 -0.159 3.708 1.254 H15A QQQ 24 QQQ H15B H15B H 0 0 N N N 5.262 53.817 42.671 -0.246 2.161 2.131 H15B QQQ 25 QQQ H16 H16 H 0 1 N N N 6.859 50.474 40.760 -0.079 3.688 -1.301 H16 QQQ 26 QQQ H16A H16A H 0 0 N N N 7.516 51.118 42.302 1.427 2.761 -1.099 H16A QQQ 27 QQQ H16B H16B H 0 0 N N N 6.201 49.895 42.327 0.122 2.125 -2.129 H16B QQQ 28 # 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 QQQ S10 O11 SING N N 1 QQQ O11 HO11 SING N N 2 QQQ O13 S10 DOUB N N 3 QQQ C8 S10 SING N N 4 QQQ S10 O12 DOUB N N 5 QQQ N7 C8 DOUB Y N 6 QQQ C8 N9 SING Y N 7 QQQ C3 N7 SING Y N 8 QQQ C4 C3 DOUB Y N 9 QQQ C3 C2 SING Y N 10 QQQ C4 C5 SING Y N 11 QQQ C4 H4 SING N N 12 QQQ C5 C6 DOUB Y N 13 QQQ C5 H5 SING N N 14 QQQ C6 C1 SING Y N 15 QQQ C6 H6 SING N N 16 QQQ C2 C1 DOUB Y N 17 QQQ C1 H1 SING N N 18 QQQ C2 N9 SING Y N 19 QQQ N9 C14 SING N N 20 QQQ C14 C16 SING N N 21 QQQ C14 C15 SING N N 22 QQQ C14 H14 SING N N 23 QQQ C15 H15 SING N N 24 QQQ C15 H15A SING N N 25 QQQ C15 H15B SING N N 26 QQQ C16 H16 SING N N 27 QQQ C16 H16A SING N N 28 QQQ C16 H16B SING N N 29 # 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 QQQ SMILES ACDLabs 10.04 "O=S(=O)(O)c2nc1ccccc1n2C(C)C" QQQ SMILES_CANONICAL CACTVS 3.341 "CC(C)n1c2ccccc2nc1[S](O)(=O)=O" QQQ SMILES CACTVS 3.341 "CC(C)n1c2ccccc2nc1[S](O)(=O)=O" QQQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)n1c2ccccc2nc1S(=O)(=O)O" QQQ SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)n1c2ccccc2nc1S(=O)(=O)O" QQQ InChI InChI 1.03 "InChI=1S/C10H12N2O3S/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)" QQQ InChIKey InChI 1.03 ZSZNPVDVEUJQJS-UHFFFAOYSA-N # 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 QQQ "SYSTEMATIC NAME" ACDLabs 10.04 "1-(1-methylethyl)-1H-benzimidazole-2-sulfonic acid" QQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-propan-2-ylbenzimidazole-2-sulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QQQ "Create component" 2009-03-17 RCSB QQQ "Modify aromatic_flag" 2011-06-04 RCSB QQQ "Modify descriptor" 2011-06-04 RCSB #