data_2TQ
# 
_chem_comp.id                                    2TQ 
_chem_comp.name                                  "(2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-30 
_chem_comp.pdbx_modified_date                    2014-03-28 
_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                        155.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2TQ 
_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        4OJ8 
_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 
2TQ O   O   O 0 1 N N N -26.731 -13.486 -9.074  -3.017 -0.050 -0.571 O   2TQ 1  
2TQ C   C   C 0 1 N N N -26.220 -13.063 -10.138 -1.883 0.312  0.050  C   2TQ 2  
2TQ OXT OXT O 0 1 N N N -25.003 -12.817 -10.305 -1.922 1.090  0.973  OXT 2TQ 3  
2TQ CA  CA  C 0 1 N N S -27.106 -12.783 -11.202 -0.562 -0.251 -0.406 CA  2TQ 4  
2TQ CB  CB  C 0 1 N N N -27.822 -14.043 -11.781 -0.537 -1.787 -0.213 CB  2TQ 5  
2TQ CG  CG  C 0 1 N N N -27.670 -13.892 -13.311 0.986  -2.062 -0.093 CG  2TQ 6  
2TQ CD  CD  C 0 1 N N S -26.245 -13.396 -13.294 1.494  -0.827 0.677  CD  2TQ 7  
2TQ N   N   N 0 1 N N N -26.472 -12.234 -12.425 0.533  0.261  0.441  N   2TQ 8  
2TQ CAH CAH C 0 1 N N N -26.060 -11.370 -13.362 1.503  1.000  -0.135 CAH 2TQ 9  
2TQ OAB OAB O 0 1 N N N -25.944 -10.150 -13.360 1.503  2.130  -0.578 OAB 2TQ 10 
2TQ CAF CAF C 0 1 N N N -25.840 -12.366 -14.326 2.585  -0.042 -0.046 CAF 2TQ 11 
2TQ H1  H1  H 0 1 N N N -26.053 -13.590 -8.416  -3.840 0.337  -0.243 H1  2TQ 12 
2TQ H2  H2  H 0 1 N N N -27.883 -12.082 -10.862 -0.383 0.003  -1.451 H2  2TQ 13 
2TQ H3  H3  H 0 1 N N N -28.884 -14.056 -11.493 -1.059 -2.075 0.699  H3  2TQ 14 
2TQ H4  H4  H 0 1 N N N -27.336 -14.965 -11.429 -0.959 -2.296 -1.080 H4  2TQ 15 
2TQ H5  H5  H 0 1 N N N -28.369 -13.156 -13.735 1.169  -2.974 0.476  H5  2TQ 16 
2TQ H6  H6  H 0 1 N N N -27.778 -14.849 -13.843 1.448  -2.121 -1.078 H6  2TQ 17 
2TQ H7  H7  H 0 1 N N N -25.473 -14.117 -12.987 1.705  -1.025 1.727  H7  2TQ 18 
2TQ H8  H8  H 0 1 N N N -26.507 -12.310 -15.199 3.430  0.238  0.584  H8  2TQ 19 
2TQ H9  H9  H 0 1 N N N -24.797 -12.448 -14.666 2.882  -0.465 -1.006 H9  2TQ 20 
# 
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 
2TQ CAF CAH SING N N 1  
2TQ CAF CD  SING N N 2  
2TQ CAH OAB DOUB N N 3  
2TQ CAH N   SING N N 4  
2TQ CG  CD  SING N N 5  
2TQ CG  CB  SING N N 6  
2TQ CD  N   SING N N 7  
2TQ N   CA  SING N N 8  
2TQ CB  CA  SING N N 9  
2TQ CA  C   SING N N 10 
2TQ OXT C   DOUB N N 11 
2TQ C   O   SING N N 12 
2TQ O   H1  SING N N 13 
2TQ CA  H2  SING N N 14 
2TQ CB  H3  SING N N 15 
2TQ CB  H4  SING N N 16 
2TQ CG  H5  SING N N 17 
2TQ CG  H6  SING N N 18 
2TQ CD  H7  SING N N 19 
2TQ CAF H8  SING N N 20 
2TQ CAF H9  SING N N 21 
# 
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 
2TQ SMILES           ACDLabs              12.01 "O=C(O)C2N1C(=O)CC1CC2"                                                            
2TQ InChI            InChI                1.03  "InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/t4-,5-/m0/s1" 
2TQ InChIKey         InChI                1.03  RJPDELAUUYAFTQ-WHFBIAKZSA-N                                                        
2TQ SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H]1CC[C@H]2CC(=O)N12"                                                   
2TQ SMILES           CACTVS               3.385 "OC(=O)[CH]1CC[CH]2CC(=O)N12"                                                      
2TQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1C[C@H](N2[C@@H]1CC2=O)C(=O)O"                                                   
2TQ SMILES           "OpenEye OEToolkits" 1.7.6 "C1CC(N2C1CC2=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 
2TQ "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"           
2TQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,5S)-7-oxidanylidene-1-azabicyclo[3.2.0]heptane-2-carboxylic 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 
2TQ "Create component" 2014-01-30 RCSB 
2TQ "Initial release"  2014-04-02 RCSB 
# 
