data_92K
# 
_chem_comp.id                                    92K 
_chem_comp.name                                  "Isatinic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-04-08 
_chem_comp.pdbx_modified_date                    2018-05-11 
_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                        165.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     92K 
_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        5NNB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
92K O10 O1 O 0 1 N N N -22.993 -32.330 -25.941 3.431  -0.065 -0.093 O10 92K 1  
92K O11 O2 O 0 1 N N N -25.133 -32.149 -26.337 1.990  1.591  0.215  O11 92K 2  
92K C01 C1 C 0 1 Y N N -25.949 -28.977 -21.826 -1.866 1.865  -0.083 C01 92K 3  
92K C02 C2 C 0 1 Y N N -26.452 -30.060 -21.126 -2.945 0.995  -0.024 C02 92K 4  
92K C03 C3 C 0 1 Y N N -26.247 -31.340 -21.607 -2.743 -0.369 0.035  C03 92K 5  
92K C04 C4 C 0 1 Y N N -25.548 -31.539 -22.784 -1.452 -0.882 0.034  C04 92K 6  
92K C05 C5 C 0 1 Y N N -25.036 -30.454 -23.501 -0.354 -0.003 -0.025 C05 92K 7  
92K C06 C6 C 0 1 Y N N -25.251 -29.177 -23.003 -0.578 1.378  -0.089 C06 92K 8  
92K C07 C7 C 0 1 N N N -24.251 -30.553 -24.808 1.017  -0.530 -0.031 C07 92K 9  
92K O08 O3 O 0 1 N N N -23.696 -29.547 -25.189 1.206  -1.728 -0.094 O08 92K 10 
92K C09 C8 C 0 1 N N N -24.113 -31.756 -25.722 2.177  0.406  0.039  C09 92K 11 
92K N12 N1 N 0 1 N N N -25.373 -32.872 -23.224 -1.247 -2.252 0.094  N12 92K 12 
92K H1  H1 H 0 1 N N N -23.110 -33.019 -26.584 4.150  0.579  -0.041 H1  92K 13 
92K H2  H2 H 0 1 N N N -26.102 -27.975 -21.453 -2.037 2.930  -0.128 H2  92K 14 
92K H3  H3 H 0 1 N N N -27.002 -29.906 -20.209 -3.951 1.388  -0.024 H3  92K 15 
92K H4  H4 H 0 1 N N N -26.634 -32.188 -21.062 -3.589 -1.038 0.081  H4  92K 16 
92K H5  H5 H 0 1 N N N -24.867 -28.325 -23.544 0.257  2.061  -0.135 H5  92K 17 
92K H6  H6 H 0 1 N N N -25.810 -33.497 -22.577 -2.000 -2.851 0.215  H6  92K 18 
92K H7  H7 H 0 1 N N N -25.789 -32.982 -24.127 -0.349 -2.612 0.014  H7  92K 19 
# 
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 
92K O11 C09 DOUB N N 1  
92K O10 C09 SING N N 2  
92K C09 C07 SING N N 3  
92K O08 C07 DOUB N N 4  
92K C07 C05 SING N N 5  
92K C05 C06 DOUB Y N 6  
92K C05 C04 SING Y N 7  
92K N12 C04 SING N N 8  
92K C06 C01 SING Y N 9  
92K C04 C03 DOUB Y N 10 
92K C01 C02 DOUB Y N 11 
92K C03 C02 SING Y N 12 
92K O10 H1  SING N N 13 
92K C01 H2  SING N N 14 
92K C02 H3  SING N N 15 
92K C03 H4  SING N N 16 
92K C06 H5  SING N N 17 
92K N12 H6  SING N N 18 
92K N12 H7  SING N N 19 
# 
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 
92K InChI            InChI                1.03  "InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)" 
92K InChIKey         InChI                1.03  MQMWPBBDMIYYMI-UHFFFAOYSA-N                                          
92K SMILES_CANONICAL CACTVS               3.385 "Nc1ccccc1C(=O)C(O)=O"                                               
92K SMILES           CACTVS               3.385 "Nc1ccccc1C(=O)C(O)=O"                                               
92K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)C(=O)O)N"                                           
92K SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)C(=O)O)N"                                           
# 
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 
92K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2-aminophenyl)-2-oxidanylidene-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 
92K "Create component" 2017-04-08 EBI  
92K "Initial release"  2018-05-16 RCSB 
# 
