data_60N # _chem_comp.id 60N _chem_comp.name "6-[(~{S})-oxidanyl(phosphono)methyl]pyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-11 _chem_comp.pdbx_modified_date 2017-01-13 _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 233.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 60N _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 5HH6 _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 60N C10 C1 C 0 1 Y N N -21.434 22.802 3.016 2.614 1.390 -0.173 C10 60N 1 60N C11 C2 C 0 1 Y N N -21.855 24.109 3.353 2.028 0.145 0.042 C11 60N 2 60N C12 C3 C 0 1 N N N -22.798 24.278 4.644 2.864 -1.077 -0.002 C12 60N 3 60N O01 O1 O 0 1 N N N -19.028 26.078 0.320 -2.252 1.978 -0.032 O01 60N 4 60N C02 C4 C 0 1 N N S -20.312 26.157 0.780 -1.521 0.934 0.615 C02 60N 5 60N P03 P1 P 0 1 N N N -21.538 26.306 -0.744 -2.079 -0.681 -0.020 P03 60N 6 60N O04 O2 O 0 1 N N N -21.320 25.014 -1.490 -1.321 -1.762 0.650 O04 60N 7 60N O05 O3 O 0 1 N N N -21.028 27.523 -1.482 -3.650 -0.862 0.281 O05 60N 8 60N O06 O4 O 0 1 N N N -22.881 26.450 -0.065 -1.824 -0.751 -1.608 O06 60N 9 60N C07 C5 C 0 1 Y N N -20.681 24.977 1.575 -0.050 1.103 0.334 C07 60N 10 60N C08 C6 C 0 1 Y N N -20.232 23.714 1.138 0.467 2.375 0.141 C08 60N 11 60N C09 C7 C 0 1 Y N N -20.612 22.583 1.891 1.820 2.525 -0.123 C09 60N 12 60N O13 O5 O 0 1 N N N -22.695 23.425 5.459 2.304 -2.284 0.205 O13 60N 13 60N O14 O6 O 0 1 N N N -23.461 25.248 4.811 4.055 -0.990 -0.224 O14 60N 14 60N N15 N1 N 0 1 Y N N -21.472 25.141 2.644 0.727 0.044 0.286 N15 60N 15 60N H1 H1 H 0 1 N N N -21.744 21.965 3.624 3.672 1.471 -0.372 H1 60N 16 60N H2 H2 H 0 1 N N N -18.431 26.006 1.056 -2.145 1.996 -0.993 H2 60N 17 60N H3 H3 H 0 1 N N N -20.477 27.073 1.366 -1.693 0.982 1.690 H3 60N 18 60N H4 H4 H 0 1 N N N -20.648 27.255 -2.311 -4.016 -1.702 -0.030 H4 60N 19 60N H5 H5 H 0 1 N N N -23.401 25.670 -0.221 -2.291 -0.071 -2.111 H5 60N 20 60N H6 H6 H 0 1 N N N -19.617 23.615 0.256 -0.178 3.239 0.190 H6 60N 21 60N H7 H7 H 0 1 N N N -20.287 21.590 1.617 2.245 3.505 -0.285 H7 60N 22 60N H8 H8 H 0 1 N N N -23.212 23.652 6.223 2.889 -3.052 0.167 H8 60N 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 60N O04 P03 DOUB N N 1 60N O05 P03 SING N N 2 60N P03 O06 SING N N 3 60N P03 C02 SING N N 4 60N O01 C02 SING N N 5 60N C02 C07 SING N N 6 60N C08 C07 DOUB Y N 7 60N C08 C09 SING Y N 8 60N C07 N15 SING Y N 9 60N C09 C10 DOUB Y N 10 60N N15 C11 DOUB Y N 11 60N C10 C11 SING Y N 12 60N C11 C12 SING N N 13 60N C12 O14 DOUB N N 14 60N C12 O13 SING N N 15 60N C10 H1 SING N N 16 60N O01 H2 SING N N 17 60N C02 H3 SING N N 18 60N O05 H4 SING N N 19 60N O06 H5 SING N N 20 60N C08 H6 SING N N 21 60N C09 H7 SING N N 22 60N O13 H8 SING N N 23 # 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 60N InChI InChI 1.03 "InChI=1S/C7H8NO6P/c9-6(10)4-2-1-3-5(8-4)7(11)15(12,13)14/h1-3,7,11H,(H,9,10)(H2,12,13,14)/t7-/m0/s1" 60N InChIKey InChI 1.03 BMLFSBIYIPWZDN-ZETCQYMHSA-N 60N SMILES_CANONICAL CACTVS 3.385 "O[C@H](c1cccc(n1)C(O)=O)[P](O)(O)=O" 60N SMILES CACTVS 3.385 "O[CH](c1cccc(n1)C(O)=O)[P](O)(O)=O" 60N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(nc(c1)C(=O)O)[C@@H](O)P(=O)(O)O" 60N SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(nc(c1)C(=O)O)C(O)P(=O)(O)O" # 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 60N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-[(~{S})-oxidanyl(phosphono)methyl]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 60N "Create component" 2016-01-11 EBI 60N "Initial release" 2017-01-18 RCSB #