data_2T6 # _chem_comp.id 2T6 _chem_comp.name "{[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N2 O5 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-22 _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 326.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2T6 _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 3KC1 _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 2T6 C1 C1 C 0 1 Y N N 20.177 3.467 49.524 -1.536 0.943 -0.060 C1 2T6 1 2T6 C2 C2 C 0 1 Y N N 20.405 3.099 48.214 -0.767 -0.180 -0.317 C2 2T6 2 2T6 C3 C3 C 0 1 Y N N 20.243 1.810 47.775 0.588 -0.031 -0.646 C3 2T6 3 2T6 C4 C4 C 0 1 Y N N 19.833 0.837 48.707 1.149 1.236 -0.714 C4 2T6 4 2T6 C5 C5 C 0 1 Y N N 19.597 1.194 50.054 0.383 2.353 -0.458 C5 2T6 5 2T6 C6 C6 C 0 1 Y N N 19.772 2.525 50.467 -0.969 2.214 -0.129 C6 2T6 6 2T6 C7 C7 C 0 1 N N N 20.435 4.989 49.742 -2.929 0.458 0.254 C7 2T6 7 2T6 C8 C8 C 0 1 Y N N 20.827 5.302 48.311 -2.868 -1.049 0.149 C8 2T6 8 2T6 C9 C9 C 0 1 Y N N 20.812 4.274 47.473 -1.609 -1.408 -0.177 C9 2T6 9 2T6 S10 S10 S 0 1 Y N N 21.293 6.716 47.530 -3.849 -2.504 0.304 S10 2T6 10 2T6 C11 C11 C 0 1 Y N N 21.466 5.876 46.046 -2.496 -3.470 -0.087 C11 2T6 11 2T6 N12 N12 N 0 1 Y N N 21.167 4.527 46.161 -1.464 -2.737 -0.290 N12 2T6 12 2T6 O13 O13 O 0 1 N N N 20.484 1.497 46.444 1.349 -1.125 -0.899 O13 2T6 13 2T6 C14 C14 C 0 1 N N N 20.414 0.101 46.238 2.721 -0.899 -1.228 C14 2T6 14 2T6 O15 O15 O 0 1 N N N 21.839 0.177 43.928 3.068 0.775 0.867 O15 2T6 15 2T6 C16 C16 C 0 1 N N N 19.529 2.909 51.864 -1.793 3.408 0.145 C16 2T6 16 2T6 N17 N17 N 0 1 N N N 19.716 1.924 52.762 -1.241 4.637 0.077 N17 2T6 17 2T6 O18 O18 O 0 1 N N N 19.182 4.028 52.208 -2.968 3.285 0.431 O18 2T6 18 2T6 P19 P19 P 0 1 N N N 20.524 -0.291 44.459 3.644 -0.456 0.280 P19 2T6 19 2T6 O20 O20 O 0 1 N N N 20.402 -1.774 44.257 3.539 -1.658 1.346 O20 2T6 20 2T6 O21 O21 O 0 1 N N N 19.419 0.411 43.724 5.189 -0.200 -0.091 O21 2T6 21 2T6 H4 H4 H 0 1 N N N 19.698 -0.187 48.391 2.193 1.348 -0.968 H4 2T6 22 2T6 H5 H5 H 0 1 N N N 19.282 0.444 50.765 0.827 3.336 -0.512 H5 2T6 23 2T6 H7 H7 H 0 1 N N N 19.556 5.546 50.099 -3.212 0.755 1.264 H7 2T6 24 2T6 H7A H7A H 0 1 N N N 21.220 5.210 50.481 -3.639 0.858 -0.470 H7A 2T6 25 2T6 H11 H11 H 0 1 N N N 21.774 6.346 45.123 -2.507 -4.549 -0.148 H11 2T6 26 2T6 H14 H14 H 0 1 N N N 21.249 -0.383 46.766 3.146 -1.805 -1.660 H14 2T6 27 2T6 H14A H14A H 0 0 N N N 19.457 -0.273 46.631 2.792 -0.085 -1.950 H14A 2T6 28 2T6 HN17 HN17 H 0 0 N N N 19.571 2.101 53.735 -0.304 4.735 -0.151 HN17 2T6 29 2T6 HN1A HN1A H 0 0 N N N 20.000 1.016 52.456 -1.782 5.422 0.257 HN1A 2T6 30 2T6 HO20 HO20 H 0 0 N N N 21.187 -2.102 43.834 3.899 -2.497 1.028 HO20 2T6 31 2T6 HO21 HO21 H 0 0 N N N 19.792 1.001 43.080 5.741 0.040 0.666 HO21 2T6 32 # 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 2T6 C1 C2 DOUB Y N 1 2T6 C1 C6 SING Y N 2 2T6 C1 C7 SING N N 3 2T6 C2 C3 SING Y N 4 2T6 C2 C9 SING Y N 5 2T6 C3 C4 DOUB Y N 6 2T6 C3 O13 SING N N 7 2T6 C4 C5 SING Y N 8 2T6 C5 C6 DOUB Y N 9 2T6 C6 C16 SING N N 10 2T6 C7 C8 SING N N 11 2T6 C8 C9 DOUB Y N 12 2T6 C8 S10 SING Y N 13 2T6 C9 N12 SING Y N 14 2T6 S10 C11 SING Y N 15 2T6 C11 N12 DOUB Y N 16 2T6 O13 C14 SING N N 17 2T6 C14 P19 SING N N 18 2T6 O15 P19 DOUB N N 19 2T6 C16 N17 SING N N 20 2T6 C16 O18 DOUB N N 21 2T6 P19 O20 SING N N 22 2T6 P19 O21 SING N N 23 2T6 C4 H4 SING N N 24 2T6 C5 H5 SING N N 25 2T6 C7 H7 SING N N 26 2T6 C7 H7A SING N N 27 2T6 C11 H11 SING N N 28 2T6 C14 H14 SING N N 29 2T6 C14 H14A SING N N 30 2T6 N17 HN17 SING N N 31 2T6 N17 HN1A SING N N 32 2T6 O20 HO20 SING N N 33 2T6 O21 HO21 SING N N 34 # 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 2T6 SMILES ACDLabs 11.02 "O=P(O)(O)COc1c2c(c(C(=O)N)cc1)Cc3scnc23" 2T6 SMILES_CANONICAL CACTVS 3.352 "NC(=O)c1ccc(OC[P](O)(O)=O)c2c1Cc3scnc23" 2T6 SMILES CACTVS 3.352 "NC(=O)c1ccc(OC[P](O)(O)=O)c2c1Cc3scnc23" 2T6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c-2c(c1C(=O)N)Cc3c2ncs3)OCP(=O)(O)O" 2T6 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c-2c(c1C(=O)N)Cc3c2ncs3)OCP(=O)(O)O" 2T6 InChI InChI 1.03 "InChI=1S/C12H11N2O5PS/c13-12(15)6-1-2-8(19-5-20(16,17)18)10-7(6)3-9-11(10)14-4-21-9/h1-2,4H,3,5H2,(H2,13,15)(H2,16,17,18)" 2T6 InChIKey InChI 1.03 APAVSBDDVLUPIF-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 2T6 "SYSTEMATIC NAME" ACDLabs 11.02 "{[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid" 2T6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(5-aminocarbonyl-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic 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 2T6 "Create component" 2009-10-22 PDBJ 2T6 "Modify aromatic_flag" 2011-06-04 RCSB 2T6 "Modify descriptor" 2011-06-04 RCSB #