data_AOT
# 
_chem_comp.id                                    AOT 
_chem_comp.name                                  "2-oxidanylidene-2-phenylazanyl-ethanoic 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                     2017-02-02 
_chem_comp.pdbx_modified_date                    2017-03-31 
_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                        165.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AOT 
_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        5X20 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
AOT C1 C1 C 0 1 Y N N 20.851 7.650 47.102 -0.998 0.377  0.098  C1 AOT 1  
AOT N1 N1 N 0 1 N N N 21.558 7.469 46.028 0.353  0.732  0.150  N1 AOT 2  
AOT O1 O1 O 0 1 N N N 21.437 5.247 46.019 0.983  -1.291 -0.510 O1 AOT 3  
AOT C2 C2 C 0 1 Y N N 21.465 7.877 48.305 -1.394 -0.906 0.453  C2 AOT 4  
AOT O2 O2 O 0 1 N N N 22.881 5.310 43.749 3.063  1.265  0.428  O2 AOT 5  
AOT O3 O3 O 0 1 N N N 22.906 7.380 43.903 3.692  -0.755 -0.231 O3 AOT 6  
AOT C8 C3 C 0 1 N N N 22.583 6.318 44.342 2.744  0.160  0.044  C8 AOT 7  
AOT C7 C4 C 0 1 N N N 21.803 6.281 45.560 1.301  -0.185 -0.125 C7 AOT 8  
AOT C4 C5 C 0 1 Y N N 20.707 8.080 49.415 -2.730 -1.253 0.401  C4 AOT 9  
AOT C6 C6 C 0 1 Y N N 19.343 8.026 49.324 -3.672 -0.325 -0.004 C6 AOT 10 
AOT C5 C7 C 0 1 Y N N 18.725 7.786 48.124 -3.281 0.953  -0.357 C5 AOT 11 
AOT C3 C8 C 0 1 Y N N 19.488 7.606 47.013 -1.947 1.309  -0.302 C3 AOT 12 
AOT H1 H1 H 0 1 N N N 21.924 8.266 45.547 0.608  1.639  0.384  H1 AOT 13 
AOT H2 H2 H 0 1 N N N 22.543 7.895 48.371 -0.659 -1.631 0.768  H2 AOT 14 
AOT H3 H3 H 0 1 N N N 23.385 7.256 43.092 4.612  -0.486 -0.107 H3 AOT 15 
AOT H4 H4 H 0 1 N N N 21.180 8.283 50.365 -3.039 -2.251 0.676  H4 AOT 16 
AOT H5 H5 H 0 1 N N N 18.744 8.175 50.210 -4.716 -0.600 -0.044 H5 AOT 17 
AOT H6 H6 H 0 1 N N N 17.648 7.741 48.062 -4.019 1.675  -0.674 H6 AOT 18 
AOT H7 H7 H 0 1 N N N 19.016 7.428 46.058 -1.643 2.308  -0.578 H7 AOT 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 
AOT O2 C8 DOUB N N 1  
AOT O3 C8 SING N N 2  
AOT C8 C7 SING N N 3  
AOT C7 O1 DOUB N N 4  
AOT C7 N1 SING N N 5  
AOT N1 C1 SING N N 6  
AOT C3 C1 DOUB Y N 7  
AOT C3 C5 SING Y N 8  
AOT C1 C2 SING Y N 9  
AOT C5 C6 DOUB Y N 10 
AOT C2 C4 DOUB Y N 11 
AOT C6 C4 SING Y N 12 
AOT N1 H1 SING N N 13 
AOT C2 H2 SING N N 14 
AOT O3 H3 SING N N 15 
AOT C4 H4 SING N N 16 
AOT C6 H5 SING N N 17 
AOT C5 H6 SING N N 18 
AOT C3 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 
AOT InChI            InChI                1.03  "InChI=1S/C8H7NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)" 
AOT InChIKey         InChI                1.03  PQJZHMCWDKOPQG-UHFFFAOYSA-N                                              
AOT SMILES_CANONICAL CACTVS               3.385 "OC(=O)C(=O)Nc1ccccc1"                                                   
AOT SMILES           CACTVS               3.385 "OC(=O)C(=O)Nc1ccccc1"                                                   
AOT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=O)C(=O)O"                                                 
AOT SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=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 
AOT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-oxidanylidene-2-phenylazanyl-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 
AOT "Create component" 2017-02-02 PDBJ 
AOT "Initial release"  2017-04-05 RCSB 
#