data_GQV
# 
_chem_comp.id                                    GQV 
_chem_comp.name                                  1-methyl-3-oxidanyl-pyridin-2-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N O2" 
_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                        125.125 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GQV 
_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        5QHS 
_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 
GQV C4 C1 C 0 1 N N N -2.140 47.620 58.351 -1.201 -0.068 -0.002 C4 GQV 1  
GQV C5 C2 C 0 1 N N N -2.950 48.454 57.396 0.054  -0.712 -0.000 C5 GQV 2  
GQV O1 O1 O 0 1 N N N -4.086 48.160 56.966 0.116  -1.931 0.001  O1 GQV 3  
GQV N  N1 N 0 1 N N N -2.342 49.683 56.994 1.185  0.020  -0.001 N  GQV 4  
GQV C  C3 C 0 1 N N N -3.052 50.591 56.058 2.485  -0.656 0.001  C  GQV 5  
GQV O  O2 O 0 1 N N N -2.545 46.393 58.786 -2.348 -0.799 -0.001 O  GQV 6  
GQV C3 C4 C 0 1 N N N -0.927 48.032 58.808 -1.251 1.297  0.002  C3 GQV 7  
GQV C2 C5 C 0 1 N N N -0.406 49.273 58.341 -0.053 2.027  0.002  C2 GQV 8  
GQV C1 C6 C 0 1 N N N -1.090 50.056 57.477 1.134  1.379  -0.003 C1 GQV 9  
GQV H1 H1 H 0 1 N N N -2.432 51.479 55.867 2.808  -0.825 -1.026 H1 GQV 10 
GQV H2 H2 H 0 1 N N N -3.241 50.065 55.110 3.217  -0.033 0.514  H2 GQV 11 
GQV H3 H3 H 0 1 N N N -4.009 50.901 56.503 2.397  -1.612 0.516  H3 GQV 12 
GQV H4 H4 H 0 1 N N N -3.397 46.191 58.417 -3.155 -0.265 0.002  H4 GQV 13 
GQV H5 H5 H 0 1 N N N -0.370 47.430 59.511 -2.202 1.809  0.005  H5 GQV 14 
GQV H6 H6 H 0 1 N N N 0.564  49.598 58.687 -0.078 3.106  0.004  H6 GQV 15 
GQV H7 H7 H 0 1 N N N -0.656 50.991 57.154 2.052  1.947  -0.004 H7 GQV 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 
GQV C  N  SING N N 1  
GQV O1 C5 DOUB N N 2  
GQV N  C5 SING N N 3  
GQV N  C1 SING N N 4  
GQV C5 C4 SING N N 5  
GQV C1 C2 DOUB N N 6  
GQV C2 C3 SING N N 7  
GQV C4 O  SING N N 8  
GQV C4 C3 DOUB N N 9  
GQV C  H1 SING N N 10 
GQV C  H2 SING N N 11 
GQV C  H3 SING N N 12 
GQV O  H4 SING N N 13 
GQV C3 H5 SING N N 14 
GQV C2 H6 SING N N 15 
GQV C1 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 
GQV InChI            InChI                1.03  "InChI=1S/C6H7NO2/c1-7-4-2-3-5(8)6(7)9/h2-4,8H,1H3" 
GQV InChIKey         InChI                1.03  QUKDWRYJPHUXQR-UHFFFAOYSA-N                         
GQV SMILES_CANONICAL CACTVS               3.385 "CN1C=CC=C(O)C1=O"                                  
GQV SMILES           CACTVS               3.385 "CN1C=CC=C(O)C1=O"                                  
GQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C=CC=C(C1=O)O"                                  
GQV SMILES           "OpenEye OEToolkits" 2.0.6 "CN1C=CC=C(C1=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 
GQV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-methyl-3-oxidanyl-pyridin-2-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GQV "Create component" 2018-05-31 RCSB 
GQV "Initial release"  2018-12-19 RCSB 
#