data_PMC # _chem_comp.id PMC _chem_comp.name "3-(PHOSPHONOMETHYL)PYRIDINE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-02-21 _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 217.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PMC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1I43 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 PMC C2 C2 C 0 1 Y N N 25.355 122.217 108.756 0.314 0.109 -1.467 C2 PMC 1 PMC C3 C3 C 0 1 Y N N 25.211 122.356 110.191 -0.671 0.613 -0.621 C3 PMC 2 PMC CA CA C 0 1 N N N 25.635 123.649 110.927 -0.303 1.197 0.718 CA PMC 3 PMC P1 P1 P 0 1 N N N 27.421 123.922 111.288 -0.196 -0.138 1.954 P1 PMC 4 PMC O3 O3 O 0 1 N N N 28.250 122.805 110.747 0.196 0.485 3.386 O3 PMC 5 PMC O2 O2 O 0 1 N N N 27.864 125.215 110.671 -1.620 -0.881 2.066 O2 PMC 6 PMC O1 O1 O 0 1 N N N 27.621 124.007 112.759 0.837 -1.113 1.540 O1 PMC 7 PMC C4 C4 C 0 1 Y N N 24.664 121.254 110.914 -1.994 0.581 -1.034 C4 PMC 8 PMC C5 C5 C 0 1 Y N N 24.274 120.064 110.246 -2.286 0.034 -2.274 C5 PMC 9 PMC C6 C6 C 0 1 Y N N 24.440 120.000 108.849 -1.255 -0.454 -3.061 C6 PMC 10 PMC N1 N1 N 0 1 Y N N 24.967 121.058 108.157 -0.008 -0.405 -2.647 N1 PMC 11 PMC C C C 0 1 N N N 25.917 123.281 107.805 1.732 0.142 -1.043 C PMC 12 PMC OC1 OC1 O 0 1 N N N 27.024 122.995 107.114 2.023 0.515 0.075 OC1 PMC 13 PMC OC2 OC2 O 0 1 N N N 25.392 124.375 107.622 2.700 -0.241 -1.898 OC2 PMC 14 PMC HCA1 1HCA H 0 0 N N N 25.243 124.528 110.364 0.661 1.700 0.643 HCA1 PMC 15 PMC HCA2 2HCA H 0 0 N N N 25.059 123.726 111.878 -1.064 1.914 1.023 HCA2 PMC 16 PMC HO3 HO3 H 0 1 N N N 29.170 122.945 110.933 0.242 -0.252 4.009 HO3 PMC 17 PMC HO2 HO2 H 0 1 N N N 28.784 125.355 110.857 -2.264 -0.213 2.337 HO2 PMC 18 PMC HC4 HC4 H 0 1 N N N 24.540 121.323 112.007 -2.779 0.968 -0.402 HC4 PMC 19 PMC HC5 HC5 H 0 1 N N N 23.851 119.208 110.799 -3.307 -0.009 -2.623 HC5 PMC 20 PMC HC6 HC6 H 0 1 N N N 24.150 119.098 108.282 -1.479 -0.880 -4.028 HC6 PMC 21 PMC HC2O OHC2 H 0 0 N N N 25.740 125.034 107.033 3.626 -0.219 -1.621 HC2O PMC 22 # 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 PMC C2 C3 DOUB Y N 1 PMC C2 N1 SING Y N 2 PMC C2 C SING N N 3 PMC C3 CA SING N N 4 PMC C3 C4 SING Y N 5 PMC CA P1 SING N N 6 PMC CA HCA1 SING N N 7 PMC CA HCA2 SING N N 8 PMC P1 O3 SING N N 9 PMC P1 O2 SING N N 10 PMC P1 O1 DOUB N N 11 PMC O3 HO3 SING N N 12 PMC O2 HO2 SING N N 13 PMC C4 C5 DOUB Y N 14 PMC C4 HC4 SING N N 15 PMC C5 C6 SING Y N 16 PMC C5 HC5 SING N N 17 PMC C6 N1 DOUB Y N 18 PMC C6 HC6 SING N N 19 PMC C OC1 DOUB N N 20 PMC C OC2 SING N N 21 PMC OC2 HC2O SING N N 22 # 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 PMC SMILES ACDLabs 10.04 "O=C(O)c1ncccc1CP(=O)(O)O" PMC SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ncccc1C[P](O)(O)=O" PMC SMILES CACTVS 3.341 "OC(=O)c1ncccc1C[P](O)(O)=O" PMC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(nc1)C(=O)O)CP(=O)(O)O" PMC SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(nc1)C(=O)O)CP(=O)(O)O" PMC InChI InChI 1.03 "InChI=1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)" PMC InChIKey InChI 1.03 ROSWJUKEABEPFJ-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 PMC "SYSTEMATIC NAME" ACDLabs 10.04 "3-(phosphonomethyl)pyridine-2-carboxylic acid" PMC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(phosphonomethyl)pyridine-2-carboxylic 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 PMC "Create component" 2001-02-21 EBI PMC "Modify descriptor" 2011-06-04 RCSB #