data_6SM # _chem_comp.id 6SM _chem_comp.name "5-chloranylpyrimidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H3 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-15 _chem_comp.pdbx_modified_date 2016-08-05 _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 158.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6SM _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 5LAP _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 6SM O2 O1 O 0 1 N N N 88.106 67.046 -16.491 -1.961 -2.078 -0.003 O2 6SM 1 6SM C5 C1 C 0 1 N N N 88.602 66.075 -17.112 -1.480 -0.821 0.001 C5 6SM 2 6SM O1 O2 O 0 1 N N N 89.215 65.151 -16.524 -2.244 0.122 0.005 O1 6SM 3 6SM C2 C2 C 0 1 Y N N 88.460 66.036 -18.610 -0.015 -0.587 0.002 C2 6SM 4 6SM N1 N1 N 0 1 Y N N 89.508 66.368 -19.397 0.834 -1.613 -0.002 N1 6SM 5 6SM C3 C3 C 0 1 Y N N 87.265 65.671 -19.205 0.497 0.712 0.000 C3 6SM 6 6SM CL CL1 CL 0 0 N N N 85.856 65.227 -18.184 -0.562 2.088 -0.002 CL 6SM 7 6SM C4 C4 C 0 1 Y N N 87.176 65.650 -20.596 1.877 0.875 0.001 C4 6SM 8 6SM N2 N2 N 0 1 Y N N 88.249 65.990 -21.335 2.651 -0.197 0.003 N2 6SM 9 6SM C1 C5 C 0 1 Y N N 89.401 66.343 -20.735 2.133 -1.410 -0.001 C1 6SM 10 6SM H1 H1 H 0 1 N N N 88.275 66.948 -15.561 -2.923 -2.180 -0.003 H1 6SM 11 6SM H2 H2 H 0 1 N N N 86.253 65.363 -21.078 2.312 1.863 -0.001 H2 6SM 12 6SM H3 H3 H 0 1 N N N 90.254 66.611 -21.341 2.797 -2.262 0.000 H3 6SM 13 # 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 6SM N2 C1 DOUB Y N 1 6SM N2 C4 SING Y N 2 6SM C1 N1 SING Y N 3 6SM C4 C3 DOUB Y N 4 6SM N1 C2 DOUB Y N 5 6SM C3 C2 SING Y N 6 6SM C3 CL SING N N 7 6SM C2 C5 SING N N 8 6SM C5 O1 DOUB N N 9 6SM C5 O2 SING N N 10 6SM O2 H1 SING N N 11 6SM C4 H2 SING N N 12 6SM C1 H3 SING N N 13 # 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 6SM InChI InChI 1.03 "InChI=1S/C5H3ClN2O2/c6-3-1-7-2-8-4(3)5(9)10/h1-2H,(H,9,10)" 6SM InChIKey InChI 1.03 AXGQUUGCTSWSMC-UHFFFAOYSA-N 6SM SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ncncc1Cl" 6SM SMILES CACTVS 3.385 "OC(=O)c1ncncc1Cl" 6SM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1c(c(ncn1)C(=O)O)Cl" 6SM SMILES "OpenEye OEToolkits" 2.0.5 "c1c(c(ncn1)C(=O)O)Cl" # 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 6SM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5-chloranylpyrimidine-4-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 6SM "Create component" 2016-06-15 EBI 6SM "Initial release" 2016-08-10 RCSB #