data_GQA
# 
_chem_comp.id                                    GQA 
_chem_comp.name                                  1-methyl-3-oxidanyl-pyridine-2-thione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-31 
_chem_comp.pdbx_modified_date                    2018-12-14 
_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                        141.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GQA 
_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        5QHM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
GQA N1 N1 N 0 1 N N N -2.765 49.336 56.657 0.106  1.213  0.002  N1 GQA 1  
GQA C4 C1 C 0 1 N N N -0.648 50.091 57.329 2.323  0.411  0.000  C4 GQA 2  
GQA C5 C2 C 0 1 N N N -1.817 50.282 56.655 1.447  1.441  0.002  C5 GQA 3  
GQA C6 C3 C 0 1 N N N -3.988 49.542 55.878 -0.821 2.347  -0.003 C6 GQA 4  
GQA S1 S1 S 0 1 N N N -3.774 46.991 57.364 -2.071 -0.308 0.001  S1 GQA 5  
GQA C1 C4 C 0 1 N N N -2.604 48.186 57.368 -0.379 -0.043 0.001  C1 GQA 6  
GQA C2 C5 C 0 1 N N N -1.467 47.994 58.104 0.505  -1.140 -0.000 C2 GQA 7  
GQA O1 O1 O 0 1 N N N -1.356 46.866 58.798 0.024  -2.412 -0.001 O1 GQA 8  
GQA C3 C6 C 0 1 N N N -0.481 48.964 58.109 1.853  -0.911 -0.000 C3 GQA 9  
GQA H1 H1 H 0 1 N N N 0.146  50.819 57.253 3.386  0.606  -0.001 H1 GQA 10 
GQA H2 H2 H 0 1 N N N -1.980 51.203 56.115 1.816  2.456  0.002  H2 GQA 11 
GQA H3 H3 H 0 1 N N N -4.649 48.671 55.995 -1.056 2.630  1.023  H3 GQA 12 
GQA H4 H4 H 0 1 N N N -4.504 50.445 56.237 -0.360 3.191  -0.516 H4 GQA 13 
GQA H5 H5 H 0 1 N N N -3.730 49.666 54.816 -1.738 2.065  -0.521 H5 GQA 14 
GQA H6 H6 H 0 1 N N N -2.129 46.332 58.661 0.711  -3.092 -0.002 H6 GQA 15 
GQA H7 H7 H 0 1 N N N 0.406  48.842 58.714 2.547  -1.738 -0.002 H7 GQA 16 
# 
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 
GQA C6 N1 SING N N 1  
GQA C5 N1 SING N N 2  
GQA C5 C4 DOUB N N 3  
GQA N1 C1 SING N N 4  
GQA C4 C3 SING N N 5  
GQA S1 C1 DOUB N N 6  
GQA C1 C2 SING N N 7  
GQA C2 C3 DOUB N N 8  
GQA C2 O1 SING N N 9  
GQA C4 H1 SING N N 10 
GQA C5 H2 SING N N 11 
GQA C6 H3 SING N N 12 
GQA C6 H4 SING N N 13 
GQA C6 H5 SING N N 14 
GQA O1 H6 SING N N 15 
GQA C3 H7 SING N N 16 
# 
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 
GQA InChI            InChI                1.03  "InChI=1S/C6H7NOS/c1-7-4-2-3-5(8)6(7)9/h2-4,8H,1H3" 
GQA InChIKey         InChI                1.03  SQEXIHSVVCJZTQ-UHFFFAOYSA-N                         
GQA SMILES_CANONICAL CACTVS               3.385 "CN1C=CC=C(O)C1=S"                                  
GQA SMILES           CACTVS               3.385 "CN1C=CC=C(O)C1=S"                                  
GQA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C=CC=C(C1=S)O"                                  
GQA SMILES           "OpenEye OEToolkits" 2.0.6 "CN1C=CC=C(C1=S)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 
GQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-methyl-3-oxidanyl-pyridine-2-thione 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GQA "Create component" 2018-05-31 RCSB 
GQA "Initial release"  2018-12-19 RCSB 
# 
