data_28T # _chem_comp.id 28T _chem_comp.name "1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-10 _chem_comp.pdbx_modified_date 2014-03-07 _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 268.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28T _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 4MKT _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 28T OAA OAA O 0 1 N N N -34.931 10.176 -0.213 3.176 1.554 -1.136 OAA 28T 1 28T CAN CAN C 0 1 N N N -34.066 9.894 0.638 3.958 1.189 -0.290 CAN 28T 2 28T OAD OAD O 0 1 N N N -34.189 10.202 1.842 5.121 1.839 -0.126 OAD 28T 3 28T CAR CAR C 0 1 N N S -32.917 9.117 0.217 3.625 0.008 0.584 CAR 28T 4 28T CAK CAK C 0 1 N N N -31.836 10.081 -0.394 4.661 -1.115 0.367 CAK 28T 5 28T CAF CAF C 0 1 N N N -31.304 9.351 -1.659 3.796 -2.401 0.424 CAF 28T 6 28T CAL CAL C 0 1 N N N -32.476 8.576 -2.122 2.483 -1.924 -0.246 CAL 28T 7 28T NAS NAS N 0 1 N N N -33.273 8.172 -0.928 2.308 -0.531 0.216 NAS 28T 8 28T CAP CAP C 0 1 N N N -34.060 7.092 -0.712 1.136 0.132 0.285 CAP 28T 9 28T OAC OAC O 0 1 N N N -34.571 6.892 0.405 1.110 1.278 0.682 OAC 28T 10 28T CAI CAI C 0 1 N N N -34.346 6.224 -1.920 -0.141 -0.551 -0.131 CAI 28T 11 28T CAH CAH C 0 1 N N N -35.228 5.007 -1.592 -1.315 0.415 0.043 CAH 28T 12 28T C C C 0 1 N N N -34.570 3.740 -2.183 -2.593 -0.267 -0.373 C 28T 13 28T O O O 0 1 N N N -34.047 3.885 -3.280 -2.567 -1.408 -0.768 O 28T 14 28T CA CA C 0 1 N N S -34.315 2.501 -1.309 -3.903 0.474 -0.296 CA 28T 15 28T CB CB C 0 1 N N N -33.058 2.495 -0.360 -4.374 0.584 1.170 CB 28T 16 28T CG CG C 0 1 N N N -32.816 1.057 -0.088 -5.907 0.421 1.112 CG 28T 17 28T CD CD C 0 1 N N N -33.108 0.467 -1.416 -6.233 0.227 -0.384 CD 28T 18 28T N N N 0 1 N N N -34.158 1.270 -2.120 -4.975 -0.296 -0.977 N 28T 19 28T H1 H1 H 0 1 N N N -35.012 10.660 1.970 5.289 2.593 -0.708 H1 28T 20 28T H2 H2 H 0 1 N N N -32.482 8.555 1.056 3.621 0.312 1.631 H2 28T 21 28T H3 H3 H 0 1 N N N -31.021 10.250 0.325 5.139 -1.015 -0.607 H3 28T 22 28T H4 H4 H 0 1 N N N -32.290 11.045 -0.668 5.405 -1.112 1.163 H4 28T 23 28T H5 H5 H 0 1 N N N -30.466 8.685 -1.406 4.255 -3.207 -0.148 H5 28T 24 28T H6 H6 H 0 1 N N N -30.981 10.073 -2.424 3.619 -2.708 1.455 H6 28T 25 28T H7 H7 H 0 1 N N N -33.093 9.197 -2.788 2.578 -1.956 -1.331 H7 28T 26 28T H8 H8 H 0 1 N N N -32.139 7.680 -2.664 1.645 -2.539 0.081 H8 28T 27 28T H9 H9 H 0 1 N N N -33.390 5.864 -2.327 -0.069 -0.850 -1.177 H9 28T 28 28T H10 H10 H 0 1 N N N -34.860 6.835 -2.677 -0.301 -1.432 0.489 H10 28T 29 28T H11 H11 H 0 1 N N N -36.226 5.145 -2.033 -1.387 0.715 1.089 H11 28T 30 28T H12 H12 H 0 1 N N N -35.320 4.901 -0.501 -1.156 1.297 -0.577 H12 28T 31 28T H13 H13 H 0 1 N N N -35.198 2.370 -0.666 -3.804 1.465 -0.739 H13 28T 32 28T H14 H14 H 0 1 N N N -32.190 2.949 -0.859 -3.931 -0.211 1.771 H14 28T 33 28T H15 H15 H 0 1 N N N -33.270 3.038 0.573 -4.112 1.559 1.580 H15 28T 34 28T H16 H16 H 0 1 N N N -33.498 0.671 0.684 -6.216 -0.453 1.684 H16 28T 35 28T H17 H17 H 0 1 N N N -31.775 0.873 0.216 -6.397 1.316 1.495 H17 28T 36 28T H18 H18 H 0 1 N N N -33.467 -0.564 -1.284 -7.040 -0.495 -0.507 H18 28T 37 28T H19 H19 H 0 1 N N N -32.189 0.461 -2.021 -6.503 1.179 -0.841 H19 28T 38 28T H20 H20 H 0 1 N N N -33.862 1.497 -3.048 -4.877 -1.285 -0.802 H20 28T 39 # 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 28T O C DOUB N N 1 28T C CAH SING N N 2 28T C CA SING N N 3 28T CAL CAF SING N N 4 28T CAL NAS SING N N 5 28T N CD SING N N 6 28T N CA SING N N 7 28T CAI CAH SING N N 8 28T CAI CAP SING N N 9 28T CAF CAK SING N N 10 28T CD CG SING N N 11 28T CA CB SING N N 12 28T NAS CAP SING N N 13 28T NAS CAR SING N N 14 28T CAP OAC DOUB N N 15 28T CAK CAR SING N N 16 28T CB CG SING N N 17 28T OAA CAN DOUB N N 18 28T CAR CAN SING N N 19 28T CAN OAD SING N N 20 28T OAD H1 SING N N 21 28T CAR H2 SING N N 22 28T CAK H3 SING N N 23 28T CAK H4 SING N N 24 28T CAF H5 SING N N 25 28T CAF H6 SING N N 26 28T CAL H7 SING N N 27 28T CAL H8 SING N N 28 28T CAI H9 SING N N 29 28T CAI H10 SING N N 30 28T CAH H11 SING N N 31 28T CAH H12 SING N N 32 28T CA H13 SING N N 33 28T CB H14 SING N N 34 28T CB H15 SING N N 35 28T CG H16 SING N N 36 28T CG H17 SING N N 37 28T CD H18 SING N N 38 28T CD H19 SING N N 39 28T N H20 SING N N 40 # 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 28T SMILES ACDLabs 12.01 "O=C(N1C(C(=O)O)CCC1)CCC(=O)C2NCCC2" 28T InChI InChI 1.03 "InChI=1S/C13H20N2O4/c16-11(9-3-1-7-14-9)5-6-12(17)15-8-2-4-10(15)13(18)19/h9-10,14H,1-8H2,(H,18,19)/t9-,10-/m0/s1" 28T InChIKey InChI 1.03 FCVBOVVXXBUFFZ-UWVGGRQHSA-N 28T SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@@H]2CCCN2" 28T SMILES CACTVS 3.385 "OC(=O)[CH]1CCCN1C(=O)CCC(=O)[CH]2CCCN2" 28T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1C[C@H](NC1)C(=O)CCC(=O)N2CCC[C@H]2C(=O)O" 28T SMILES "OpenEye OEToolkits" 1.7.6 "C1CC(NC1)C(=O)CCC(=O)N2CCCC2C(=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 28T "SYSTEMATIC NAME" ACDLabs 12.01 "1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline" 28T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-1-[4-oxidanylidene-4-[(2S)-pyrrolidin-2-yl]butanoyl]pyrrolidine-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 28T "Create component" 2013-09-10 RCSB 28T "Initial release" 2014-03-12 RCSB #