data_GZV
# 
_chem_comp.id                                    GZV 
_chem_comp.name                                  "(2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 F2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-08 
_chem_comp.pdbx_modified_date                    2018-08-31 
_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                        242.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GZV 
_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        6DNP 
_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 
GZV C10 C1  C 0 1 N N N 35.992 80.190 63.939 -1.323 -0.038 0.258  C10 GZV 1  
GZV C13 C2  C 0 1 N N N 38.161 81.089 64.670 -3.697 0.360  0.740  C13 GZV 2  
GZV C01 C3  C 0 1 N N N 31.112 77.123 61.664 3.958  2.197  0.218  C01 GZV 3  
GZV C02 C4  C 0 1 Y N N 32.416 77.125 62.427 3.189  0.901  0.228  C02 GZV 4  
GZV C03 C5  C 0 1 Y N N 32.752 76.065 63.252 3.797  -0.259 0.676  C03 GZV 5  
GZV C04 C6  C 0 1 Y N N 33.954 76.078 63.941 3.101  -1.454 0.690  C04 GZV 6  
GZV C05 C7  C 0 1 Y N N 34.813 77.162 63.812 1.789  -1.499 0.255  C05 GZV 7  
GZV C07 C8  C 0 1 Y N N 34.478 78.237 62.995 1.166  -0.331 -0.200 C07 GZV 8  
GZV C08 C9  C 0 1 N N N 35.410 79.419 62.799 -0.233 -0.370 -0.666 C08 GZV 9  
GZV C11 C10 C 0 1 N N N 36.969 81.111 63.757 -2.596 0.031  -0.194 C11 GZV 10 
GZV C16 C11 C 0 1 Y N N 33.274 78.211 62.303 1.877  0.875  -0.205 C16 GZV 11 
GZV F06 F1  F 0 1 N N N 35.973 77.167 64.482 1.111  -2.668 0.269  F06 GZV 12 
GZV F17 F2  F 0 1 N N N 32.948 79.239 61.517 1.284  2.009  -0.637 F17 GZV 13 
GZV O09 O1  O 0 1 N N N 35.719 79.744 61.632 -0.483 -0.677 -1.816 O09 GZV 14 
GZV O12 O2  O 0 1 N N N 37.090 81.854 62.576 -2.864 -0.202 -1.500 O12 GZV 15 
GZV O14 O3  O 0 1 N N N 39.312 81.236 64.176 -3.457 0.569  1.912  O14 GZV 16 
GZV O15 O4  O 0 1 N N N 37.989 80.934 65.926 -4.965 0.428  0.289  O15 GZV 17 
GZV H1  H1  H 0 1 N N N 35.623 80.008 64.938 -1.110 0.148  1.301  H1  GZV 18 
GZV H3  H3  H 0 1 N N N 31.263 76.656 60.680 4.467  2.309  -0.740 H3  GZV 19 
GZV H4  H4  H 0 1 N N N 30.358 76.554 62.228 3.270  3.029  0.363  H4  GZV 20 
GZV H5  H5  H 0 1 N N N 30.765 78.158 61.529 4.694  2.189  1.022  H5  GZV 21 
GZV H6  H6  H 0 1 N N N 32.077 75.228 63.358 4.821  -0.230 1.017  H6  GZV 22 
GZV H7  H7  H 0 1 N N N 34.222 75.247 64.577 3.583  -2.354 1.041  H7  GZV 23 
GZV H9  H9  H 0 1 N N N 36.667 81.389 61.864 -3.801 -0.130 -1.729 H9  GZV 24 
GZV H10 H10 H 0 1 N N N 38.831 80.951 66.366 -5.650 0.647  0.936  H10 GZV 25 
# 
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 
GZV F17 C16 SING N N 1  
GZV O09 C08 DOUB N N 2  
GZV C01 C02 SING N N 3  
GZV C16 C02 DOUB Y N 4  
GZV C16 C07 SING Y N 5  
GZV C02 C03 SING Y N 6  
GZV O12 C11 SING N N 7  
GZV C08 C07 SING N N 8  
GZV C08 C10 SING N N 9  
GZV C07 C05 DOUB Y N 10 
GZV C03 C04 DOUB Y N 11 
GZV C11 C10 DOUB N Z 12 
GZV C11 C13 SING N N 13 
GZV C05 C04 SING Y N 14 
GZV C05 F06 SING N N 15 
GZV O14 C13 DOUB N N 16 
GZV C13 O15 SING N N 17 
GZV C10 H1  SING N N 18 
GZV C01 H3  SING N N 19 
GZV C01 H4  SING N N 20 
GZV C01 H5  SING N N 21 
GZV C03 H6  SING N N 22 
GZV C04 H7  SING N N 23 
GZV O12 H9  SING N N 24 
GZV O15 H10 SING N N 25 
# 
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 
GZV SMILES           ACDLabs              12.01 "C(/C(c1c(ccc(C)c1F)F)=O)=C(\C(O)=O)O"                                                         
GZV InChI            InChI                1.03  "InChI=1S/C11H8F2O4/c1-5-2-3-6(12)9(10(5)13)7(14)4-8(15)11(16)17/h2-4,15H,1H3,(H,16,17)/b8-4-" 
GZV InChIKey         InChI                1.03  KQRLRRKIOCIEAP-YWEYNIOJSA-N                                                                    
GZV SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(F)c(c1F)C(=O)/C=C(O)/C(O)=O"                                                           
GZV SMILES           CACTVS               3.385 "Cc1ccc(F)c(c1F)C(=O)C=C(O)C(O)=O"                                                             
GZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1F)C(=O)C=C(C(=O)O)O)F"                                                             
GZV SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1F)C(=O)C=C(C(=O)O)O)F"                                                             
# 
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 
GZV "SYSTEMATIC NAME" ACDLabs              12.01 "(2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid"               
GZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2,6-bis(fluoranyl)-3-methyl-phenyl]-2-oxidanyl-4-oxidanylidene-but-2-enoic 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 
GZV "Create component" 2018-06-08 RCSB 
GZV "Initial release"  2018-09-05 RCSB 
# 
