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 #