data_LC1 # _chem_comp.id LC1 _chem_comp.name "2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N4 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-08 _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 280.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LC1 _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 3FFP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 LC1 CAH CAH C 0 1 Y N N -6.771 7.547 12.203 -3.919 -1.221 -0.019 CAH LC1 1 LC1 SAI SAI S 0 1 Y N N -6.619 8.958 11.261 -5.671 -1.033 0.006 SAI LC1 2 LC1 CAR CAR C 0 1 Y N N -4.926 8.982 11.255 -5.503 0.667 0.047 CAR LC1 3 LC1 NAQ NAQ N 0 1 Y N N -4.539 7.906 11.972 -4.260 0.999 0.041 NAQ LC1 4 LC1 CAP CAP C 0 1 Y N N -5.525 7.131 12.498 -3.370 0.014 0.005 CAP LC1 5 LC1 CAO CAO C 0 1 Y N N -5.264 5.971 13.260 -1.912 0.247 -0.006 CAO LC1 6 LC1 NAN NAN N 0 1 Y N N -4.093 5.333 13.398 -1.310 1.477 0.018 NAN LC1 7 LC1 CAM CAM C 0 1 Y N N -4.280 4.272 14.191 0.056 1.264 -0.002 CAM LC1 8 LC1 CAL CAL C 0 1 Y N N -3.437 3.264 14.634 1.160 2.104 0.007 CAL LC1 9 LC1 CAK CAK C 0 1 Y N N -3.930 2.246 15.464 2.431 1.568 -0.020 CAK LC1 10 LC1 CAD CAD C 0 1 Y N N -5.292 2.192 15.822 2.614 0.194 -0.056 CAD LC1 11 LC1 SAC SAC S 0 1 N N N -5.979 1.041 16.871 4.246 -0.470 -0.090 SAC LC1 12 LC1 OAA OAA O 0 1 N N N -7.354 0.990 16.730 4.140 -1.765 -0.666 OAA LC1 13 LC1 OAJ OAJ O 0 1 N N N -5.365 1.012 18.168 5.082 0.550 -0.618 OAJ LC1 14 LC1 NAB NAB N 0 1 N N N -5.442 -0.311 16.290 4.717 -0.694 1.481 NAB LC1 15 LC1 CAE CAE C 0 1 Y N N -6.120 3.230 15.389 1.531 -0.656 -0.065 CAE LC1 16 LC1 CAF CAF C 0 1 Y N N -5.607 4.242 14.554 0.235 -0.130 -0.038 CAF LC1 17 LC1 NAG NAG N 0 1 Y N N -6.177 5.285 13.966 -0.998 -0.693 -0.034 NAG LC1 18 LC1 HAH HAH H 0 1 N N N -7.694 7.075 12.507 -3.380 -2.156 -0.045 HAH LC1 19 LC1 HAR HAR H 0 1 N N N -4.287 9.709 10.776 -6.326 1.366 0.074 HAR LC1 20 LC1 HNAN HNAN H 0 0 N N N -3.226 5.604 12.979 -1.759 2.337 0.044 HNAN LC1 21 LC1 HAL HAL H 0 1 N N N -2.398 3.263 14.339 1.024 3.175 0.035 HAL LC1 22 LC1 HAK HAK H 0 1 N N N -3.254 1.490 15.835 3.289 2.224 -0.013 HAK LC1 23 LC1 HNAB HNAB H 0 0 N N N -5.328 -0.227 15.300 4.114 -0.464 2.206 HNAB LC1 24 LC1 HNAA HNAA H 0 0 N N N -4.561 -0.528 16.710 5.595 -1.056 1.677 HNAA LC1 25 LC1 HAE HAE H 0 1 N N N -7.155 3.257 15.695 1.681 -1.725 -0.094 HAE LC1 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 LC1 CAH SAI SING Y N 1 LC1 CAH CAP DOUB Y N 2 LC1 SAI CAR SING Y N 3 LC1 CAR NAQ DOUB Y N 4 LC1 NAQ CAP SING Y N 5 LC1 CAP CAO SING Y N 6 LC1 CAO NAN SING Y N 7 LC1 CAO NAG DOUB Y N 8 LC1 NAN CAM SING Y N 9 LC1 CAM CAL DOUB Y N 10 LC1 CAM CAF SING Y N 11 LC1 CAL CAK SING Y N 12 LC1 CAK CAD DOUB Y N 13 LC1 CAD SAC SING N N 14 LC1 CAD CAE SING Y N 15 LC1 SAC OAA DOUB N N 16 LC1 SAC OAJ DOUB N N 17 LC1 SAC NAB SING N N 18 LC1 CAE CAF DOUB Y N 19 LC1 CAF NAG SING Y N 20 LC1 CAH HAH SING N N 21 LC1 CAR HAR SING N N 22 LC1 NAN HNAN SING N N 23 LC1 CAL HAL SING N N 24 LC1 CAK HAK SING N N 25 LC1 NAB HNAB SING N N 26 LC1 NAB HNAA SING N N 27 LC1 CAE HAE 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 LC1 SMILES ACDLabs 10.04 "O=S(=O)(N)c3ccc2c(nc(c1ncsc1)n2)c3" LC1 SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1ccc2[nH]c(nc2c1)c3cscn3" LC1 SMILES CACTVS 3.341 "N[S](=O)(=O)c1ccc2[nH]c(nc2c1)c3cscn3" LC1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1S(=O)(=O)N)nc([nH]2)c3cscn3" LC1 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1S(=O)(=O)N)nc([nH]2)c3cscn3" LC1 InChI InChI 1.03 "InChI=1S/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)" LC1 InChIKey InChI 1.03 KGMVTZZDGKDTEU-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 LC1 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide" LC1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LC1 "Create component" 2008-12-08 PDBJ LC1 "Modify aromatic_flag" 2011-06-04 RCSB LC1 "Modify descriptor" 2011-06-04 RCSB #