data_G5V
# 
_chem_comp.id                                    G5V 
_chem_comp.name                                  "5-hydroxy-2-methyl-4-oxo-4H-pyran-3-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-09 
_chem_comp.pdbx_modified_date                    2018-11-02 
_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                        170.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G5V 
_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        6DCY 
_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 
G5V OAK O1 O 0 1 N N N -16.765 17.110 135.147 -2.833 -0.085 -0.116 OAK G5V 1  
G5V CAJ C1 C 0 1 N N N -17.853 16.528 135.326 -1.843 0.611  -0.010 CAJ G5V 2  
G5V OAL O2 O 0 1 N N N -17.723 15.369 135.615 -1.968 1.948  0.107  OAL G5V 3  
G5V CAF C2 C 0 1 N N N -19.067 17.238 135.136 -0.506 -0.006 -0.004 CAF G5V 4  
G5V CAG C3 C 0 1 N N N -19.611 17.388 133.865 0.711  0.823  -0.015 CAG G5V 5  
G5V OAH O3 O 0 1 N N N -19.028 16.900 132.913 0.647  2.042  -0.029 OAH G5V 6  
G5V CAC C4 C 0 1 N N N -20.822 18.096 133.671 1.965  0.149  -0.007 CAC G5V 7  
G5V OAD O4 O 0 1 N N N -21.347 18.234 132.395 3.129  0.854  -0.016 OAD G5V 8  
G5V CAB C5 C 0 1 N N N -21.452 18.632 134.756 1.982  -1.200 0.010  CAB G5V 9  
G5V OAA O5 O 0 1 N N N -20.920 18.485 136.008 0.853  -1.920 0.019  OAA G5V 10 
G5V CAE C6 C 0 1 N N N -19.757 17.808 136.206 -0.359 -1.366 0.018  CAE G5V 11 
G5V CAI C7 C 0 1 N N N -19.331 17.730 137.482 -1.582 -2.248 0.036  CAI G5V 12 
G5V H1  H1 H 0 1 N N N -16.799 15.151 135.643 -2.866 2.306  0.101  H1  G5V 13 
G5V H2  H2 H 0 1 N N N -20.778 17.800 131.770 3.923  0.303  -0.009 H2  G5V 14 
G5V H3  H3 H 0 1 N N N -22.376 19.176 134.626 2.932  -1.713 0.015  H3  G5V 15 
G5V H4  H4 H 0 1 N N N -20.041 18.253 138.139 -1.936 -2.397 -0.984 H4  G5V 16 
G5V H5  H5 H 0 1 N N N -19.264 16.674 137.782 -1.328 -3.212 0.477  H5  G5V 17 
G5V H6  H6 H 0 1 N N N -18.340 18.199 137.567 -2.364 -1.772 0.627  H6  G5V 18 
# 
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 
G5V OAD CAC SING N N 1  
G5V OAH CAG DOUB N N 2  
G5V CAC CAG SING N N 3  
G5V CAC CAB DOUB N N 4  
G5V CAG CAF SING N N 5  
G5V CAB OAA SING N N 6  
G5V CAF CAJ SING N N 7  
G5V CAF CAE DOUB N N 8  
G5V OAK CAJ DOUB N N 9  
G5V CAJ OAL SING N N 10 
G5V OAA CAE SING N N 11 
G5V CAE CAI SING N N 12 
G5V OAL H1  SING N N 13 
G5V OAD H2  SING N N 14 
G5V CAB H3  SING N N 15 
G5V CAI H4  SING N N 16 
G5V CAI H5  SING N N 17 
G5V CAI H6  SING N N 18 
# 
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 
G5V SMILES           ACDLabs              12.01 "O=C(O)C1=C(OC=C(C1=O)O)C"                                          
G5V InChI            InChI                1.03  "InChI=1S/C7H6O5/c1-3-5(7(10)11)6(9)4(8)2-12-3/h2,8H,1H3,(H,10,11)" 
G5V InChIKey         InChI                1.03  NFPVFWUVBGEVHR-UHFFFAOYSA-N                                         
G5V SMILES_CANONICAL CACTVS               3.385 "CC1=C(C(O)=O)C(=O)C(=CO1)O"                                        
G5V SMILES           CACTVS               3.385 "CC1=C(C(O)=O)C(=O)C(=CO1)O"                                        
G5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(C(=O)C(=CO1)O)C(=O)O"                                        
G5V SMILES           "OpenEye OEToolkits" 2.0.6 "CC1=C(C(=O)C(=CO1)O)C(=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 
G5V "SYSTEMATIC NAME" ACDLabs              12.01 "5-hydroxy-2-methyl-4-oxo-4H-pyran-3-carboxylic acid"         
G5V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methyl-5-oxidanyl-4-oxidanylidene-pyran-3-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 
G5V "Create component" 2018-05-09 RCSB 
G5V "Initial release"  2018-11-07 RCSB 
#