data_YKK
# 
_chem_comp.id                                    YKK 
_chem_comp.name                                  2-methyl-5-oxidanyl-cyclohexa-2,5-diene-1,4-dione 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-05 
_chem_comp.pdbx_modified_date                    2024-08-23 
_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                        138.121 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YKK 
_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        8R7I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
YKK C01 C1 C 0 1 N N N N N N 51.732 47.758 41.372 -0.269 1.437  -0.002 C01 YKK 1  
YKK C02 C2 C 0 1 N N N N N N 50.412 48.026 40.653 1.099  0.883  -0.001 C02 YKK 2  
YKK C03 C3 C 0 1 N N N N N N 49.454 46.873 40.359 1.301  -0.587 0.001  C03 YKK 3  
YKK C04 C4 C 0 1 N N N N N N 49.817 45.452 40.785 0.232  -1.411 0.001  C04 YKK 4  
YKK C05 C5 C 0 1 N N N N N N 51.138 45.184 41.503 -1.125 -0.852 -0.001 C05 YKK 5  
YKK C06 C6 C 0 1 N N N N N N 52.095 46.337 41.797 -1.325 0.613  -0.002 C06 YKK 6  
YKK C07 C7 C 0 1 N N N N N N 53.415 46.068 42.515 -2.721 1.180  0.003  C07 YKK 7  
YKK O08 O1 O 0 1 N N N N N N 51.419 44.081 41.833 -2.086 -1.596 -0.002 O08 YKK 8  
YKK O09 O2 O 0 1 N N N N N N 48.243 47.119 39.700 2.553  -1.101 0.002  O09 YKK 9  
YKK O10 O3 O 0 1 N N N N N N 50.130 49.129 40.323 2.057  1.629  -0.001 O10 YKK 10 
YKK H1  H1 H 0 1 N N N N N N 52.409 48.573 41.580 -0.419 2.507  0.002  H1  YKK 11 
YKK H2  H2 H 0 1 N N N N N N 49.140 44.637 40.578 0.376  -2.482 0.001  H2  YKK 12 
YKK H3  H3 H 0 1 N N N N N N 53.499 44.994 42.739 -3.060 1.321  -1.023 H3  YKK 13 
YKK H4  H4 H 0 1 N N N N N N 54.252 46.374 41.870 -3.391 0.491  0.517  H4  YKK 14 
YKK H5  H5 H 0 1 N N N N N N 53.446 46.642 43.453 -2.721 2.140  0.521  H5  YKK 15 
YKK H6  H6 H 0 1 N N N N N N 48.170 48.046 39.506 2.582  -2.067 0.002  H6  YKK 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 
YKK O09 C03 SING N N 1  
YKK O10 C02 DOUB N N 2  
YKK C03 C02 SING N N 3  
YKK C03 C04 DOUB N N 4  
YKK C02 C01 SING N N 5  
YKK C04 C05 SING N N 6  
YKK C01 C06 DOUB N N 7  
YKK C05 C06 SING N N 8  
YKK C05 O08 DOUB N N 9  
YKK C06 C07 SING N N 10 
YKK C01 H1  SING N N 11 
YKK C04 H2  SING N N 12 
YKK C07 H3  SING N N 13 
YKK C07 H4  SING N N 14 
YKK C07 H5  SING N N 15 
YKK O09 H6  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 
YKK InChI            InChI                1.06  "InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3" 
YKK InChIKey         InChI                1.06  BMBZVGUSOUAIMK-UHFFFAOYSA-N                            
YKK SMILES_CANONICAL CACTVS               3.385 "CC1=CC(=O)C(=CC1=O)O"                                 
YKK SMILES           CACTVS               3.385 "CC1=CC(=O)C(=CC1=O)O"                                 
YKK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC(=O)C(=CC1=O)O"                                 
YKK SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CC(=O)C(=CC1=O)O"                                 
# 
_pdbx_chem_comp_identifier.comp_id           YKK 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        2-methyl-5-oxidanyl-cyclohexa-2,5-diene-1,4-dione 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YKK "Create component" 2023-12-05 PDBE 
YKK "Initial release"  2024-08-28 RCSB 
# 
