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 
# 
