data_KKG
# 
_chem_comp.id                                    KKG 
_chem_comp.name                                  "(4-oxoquinazolin-3(4H)-yl)acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-12-21 
_chem_comp.pdbx_modified_date                    2018-12-28 
_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                        204.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KKG 
_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        6NFT 
_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 
KKG C1 C1  C 0 1 N N N 21.161 46.451 -14.804 3.122  0.003  -0.353 C1 KKG 1  
KKG C2 C2  C 0 1 N N N 20.678 43.301 -16.122 0.447  -1.582 0.493  C2 KKG 2  
KKG C3 C3  C 0 1 Y N N 22.232 42.420 -17.531 -1.717 -0.891 0.029  C3 KKG 3  
KKG C4 C4  C 0 1 Y N N 22.551 41.506 -18.531 -3.048 -1.193 -0.265 C4 KKG 4  
KKG C5 C5  C 0 1 Y N N 23.849 41.437 -19.023 -3.953 -0.172 -0.451 C5 KKG 5  
KKG C6 C6  C 0 1 Y N N 24.819 42.282 -18.543 -3.560 1.156  -0.350 C6 KKG 6  
KKG O1 O1  O 0 1 N N N 21.332 47.338 -13.938 4.447  0.208  -0.307 O1 KKG 7  
KKG O2 O2  O 0 1 N N N 23.690 44.916 -15.373 0.498  1.888  0.537  O2 KKG 8  
KKG N1 N1  N 0 1 N N N 20.915 42.483 -17.083 -0.791 -1.864 0.220  N1 KKG 9  
KKG C9 C7  C 0 1 N N N 22.911 44.160 -15.908 0.090  0.746  0.435  C9 KKG 10 
KKG N  N2  N 0 1 N N N 21.581 44.107 -15.501 0.916  -0.313 0.609  N  KKG 11 
KKG C  C8  C 0 1 N N N 21.167 44.975 -14.401 2.328  -0.087 0.925  C  KKG 12 
KKG O  O3  O 0 1 N N N 21.097 46.655 -16.041 2.563  -0.105 -1.419 O  KKG 13 
KKG C8 C9  C 0 1 Y N N 23.231 43.251 -17.018 -1.320 0.461  0.131  C8 KKG 14 
KKG C7 C10 C 0 1 Y N N 24.527 43.192 -17.547 -2.252 1.479  -0.061 C7 KKG 15 
KKG H1 H1  H 0 1 N N N 19.658 43.355 -15.771 1.138  -2.399 0.639  H1 KKG 16 
KKG H2 H2  H 0 1 N N N 21.789 40.850 -18.925 -3.365 -2.222 -0.345 H2 KKG 17 
KKG H3 H3  H 0 1 N N N 24.096 40.715 -19.787 -4.983 -0.408 -0.678 H3 KKG 18 
KKG H4 H4  H 0 1 N N N 25.819 42.234 -18.948 -4.285 1.942  -0.501 H4 KKG 19 
KKG H5 H5  H 0 1 N N N 21.405 48.185 -14.362 4.913  0.258  -1.153 H5 KKG 20 
KKG H6 H6  H 0 1 N N N 20.153 44.689 -14.086 2.703  -0.915 1.528  H6 KKG 21 
KKG H7 H7  H 0 1 N N N 21.864 44.840 -13.561 2.432  0.843  1.483  H7 KKG 22 
KKG H8 H8  H 0 1 N N N 25.294 43.856 -17.177 -1.951 2.513  0.016  H8 KKG 23 
# 
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 
KKG C5 C6 DOUB Y N 1  
KKG C5 C4 SING Y N 2  
KKG C6 C7 SING Y N 3  
KKG C4 C3 DOUB Y N 4  
KKG C7 C8 DOUB Y N 5  
KKG C3 N1 SING N N 6  
KKG C3 C8 SING Y N 7  
KKG N1 C2 DOUB N N 8  
KKG C8 C9 SING N N 9  
KKG C2 N  SING N N 10 
KKG O  C1 DOUB N N 11 
KKG C9 N  SING N N 12 
KKG C9 O2 DOUB N N 13 
KKG N  C  SING N N 14 
KKG C1 C  SING N N 15 
KKG C1 O1 SING N N 16 
KKG C2 H1 SING N N 17 
KKG C4 H2 SING N N 18 
KKG C5 H3 SING N N 19 
KKG C6 H4 SING N N 20 
KKG O1 H5 SING N N 21 
KKG C  H6 SING N N 22 
KKG C  H7 SING N N 23 
KKG C7 H8 SING N N 24 
# 
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 
KKG SMILES           ACDLabs              12.01 "C(CN1C=Nc2c(C1=O)cccc2)(O)=O"                                                       
KKG InChI            InChI                1.03  "InChI=1S/C10H8N2O3/c13-9(14)5-12-6-11-8-4-2-1-3-7(8)10(12)15/h1-4,6H,5H2,(H,13,14)" 
KKG InChIKey         InChI                1.03  BBBICQPTZBHLBM-UHFFFAOYSA-N                                                          
KKG SMILES_CANONICAL CACTVS               3.385 "OC(=O)CN1C=Nc2ccccc2C1=O"                                                           
KKG SMILES           CACTVS               3.385 "OC(=O)CN1C=Nc2ccccc2C1=O"                                                           
KKG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)N(C=N2)CC(=O)O"                                                     
KKG SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)N(C=N2)CC(=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 
KKG "SYSTEMATIC NAME" ACDLabs              12.01 "(4-oxoquinazolin-3(4H)-yl)acetic acid"           
KKG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-oxidanylidenequinazolin-3-yl)ethanoic 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 
KKG "Create component" 2018-12-21 RCSB 
KKG "Initial release"  2019-01-02 RCSB 
# 
