data_AJE # _chem_comp.id AJE _chem_comp.name "(3S,4R)-4-amino-1-(3-carboxypropanoyl)pyrrolidine-3-carboxylic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H14 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-04 _chem_comp.pdbx_modified_date 2023-11-03 _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 230.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJE _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 5AGW _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 AJE N N N 0 1 N N N Y Y N 9.018 9.374 -32.026 -2.148 2.348 0.913 N AJE 1 AJE CA CB C 0 1 N N R Y N N 8.467 8.068 -32.254 -2.105 1.326 -0.142 CB AJE 2 AJE CG CG C 0 1 N N N N N N 7.643 7.960 -33.526 -0.656 1.104 -0.614 CG AJE 3 AJE NG NG N 0 1 N N N N N N 8.042 6.686 -34.096 -0.309 -0.296 -0.306 NG AJE 4 AJE CD CD C 0 1 N N N N N N 9.086 6.011 -33.318 -1.592 -1.036 -0.276 CD AJE 5 AJE CB CA C 0 1 N N S Y N N 9.567 7.056 -32.294 -2.559 -0.042 0.417 CA AJE 6 AJE C C C 0 1 N N N Y N Y 9.804 6.585 -30.851 -3.987 -0.330 0.031 C AJE 7 AJE O O O 0 1 N N N Y N Y 9.321 5.535 -30.442 -4.606 0.470 -0.631 O AJE 8 AJE C1 C1 C 0 1 N N N N N N 7.451 6.265 -35.234 0.923 -0.800 -0.095 C1 AJE 9 AJE O1 O1 O 0 1 N N N N N N 6.588 6.945 -35.782 1.062 -1.980 0.151 O1 AJE 10 AJE C2 C2 C 0 1 N N N N N N 7.853 4.947 -35.870 2.128 0.102 -0.164 C2 AJE 11 AJE C3 C3 C 0 1 N N N N N N 6.660 4.059 -36.267 3.392 -0.713 0.112 C3 AJE 12 AJE C4 C4 C 0 1 N N N N N N 5.741 4.574 -37.371 4.597 0.189 0.043 C4 AJE 13 AJE O41 O41 O 0 1 N N N N N N 4.511 4.353 -37.271 5.825 -0.313 0.253 O41 AJE 14 AJE O42 O42 O 0 1 N N N N N N 6.210 5.185 -38.357 4.459 1.364 -0.202 O42 AJE 15 AJE OXT OXT O 0 1 N Y N Y N Y 11.024 6.998 -30.511 -4.571 -1.474 0.421 OXT AJE 16 AJE H H H 0 1 N N N Y Y N 9.545 9.370 -31.176 -1.808 3.234 0.571 HN1 AJE 17 AJE H2 HN2 H 0 1 N Y N Y Y N 9.617 9.621 -32.788 -3.079 2.438 1.291 HN2 AJE 18 AJE HA HB H 0 1 N N N Y N N 7.808 7.814 -31.411 -2.735 1.622 -0.981 HB AJE 19 AJE HG1C HG1C H 0 0 N N N N N N 6.567 7.966 -33.297 -0.585 1.276 -1.688 HG1C AJE 20 AJE HG2C HG2C H 0 0 N N N N N N 7.876 8.786 -34.214 0.015 1.778 -0.081 HG2C AJE 21 AJE HB HA H 0 1 N N N Y N N 10.486 7.528 -32.671 -2.437 -0.077 1.500 HA AJE 22 AJE HD1C HD1C H 0 0 N N N N N N 8.675 5.129 -32.805 -1.931 -1.259 -1.288 HD1C AJE 23 AJE HD2C HD2C H 0 0 N N N N N N 9.915 5.702 -33.972 -1.496 -1.950 0.309 HD2C AJE 24 AJE HXT HXT H 0 1 N Y N Y N Y 11.423 6.363 -29.928 -5.488 -1.613 0.149 HXT AJE 25 AJE H21C H21C H 0 0 N N N N N N 8.440 5.163 -36.775 2.192 0.548 -1.156 H21C AJE 26 AJE H22C H22C H 0 0 N N N N N N 8.475 4.391 -35.153 2.034 0.891 0.583 H22C AJE 27 AJE H31C H31C H 0 0 N N N N N N 7.064 3.091 -36.598 3.328 -1.159 1.105 H31C AJE 28 AJE H32C H32C H 0 0 N N N N N N 6.045 3.911 -35.367 3.486 -1.502 -0.635 H32C AJE 29 AJE H41 H41 H 0 1 N N N N N N 4.062 4.713 -38.027 6.567 0.305 0.198 H41 AJE 30 # 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 AJE N CA SING N N 1 AJE CA CG SING N N 2 AJE CA CB SING N N 3 AJE CG NG SING N N 4 AJE NG CD SING N N 5 AJE NG C1 SING N N 6 AJE CD CB SING N N 7 AJE CB C SING N N 8 AJE C O DOUB N N 9 AJE C OXT SING N N 10 AJE C1 O1 DOUB N N 11 AJE C1 C2 SING N N 12 AJE C2 C3 SING N N 13 AJE C3 C4 SING N N 14 AJE C4 O41 SING N N 15 AJE C4 O42 DOUB N N 16 AJE N H SING N N 17 AJE N H2 SING N N 18 AJE CA HA SING N N 19 AJE CG HG1C SING N N 20 AJE CG HG2C SING N N 21 AJE CB HB SING N N 22 AJE CD HD1C SING N N 23 AJE CD HD2C SING N N 24 AJE OXT HXT SING N N 25 AJE C2 H21C SING N N 26 AJE C2 H22C SING N N 27 AJE C3 H31C SING N N 28 AJE C3 H32C SING N N 29 AJE O41 H41 SING N N 30 # 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 AJE SMILES ACDLabs 12.01 "O=C(N1CC(C(=O)O)C(N)C1)CCC(=O)O" AJE InChI InChI 1.03 "InChI=1S/C9H14N2O5/c10-6-4-11(3-5(6)9(15)16)7(12)1-2-8(13)14/h5-6H,1-4,10H2,(H,13,14)(H,15,16)/t5-,6-/m0/s1" AJE InChIKey InChI 1.03 QDGOKWHAZOUJTP-WDSKDSINSA-N AJE SMILES_CANONICAL CACTVS 3.385 "N[C@H]1CN(C[C@@H]1C(O)=O)C(=O)CCC(O)=O" AJE SMILES CACTVS 3.385 "N[CH]1CN(C[CH]1C(O)=O)C(=O)CCC(O)=O" AJE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H](CN1C(=O)CCC(=O)O)N)C(=O)O" AJE SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(CN1C(=O)CCC(=O)O)N)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 AJE "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4R)-4-amino-1-(3-carboxypropanoyl)pyrrolidine-3-carboxylic acid" AJE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,4R)-4-azanyl-1-(4-oxidanyl-4-oxidanylidene-butanoyl)pyrrolidine-3-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 AJE "Create component" 2015-02-04 EBI AJE "Initial release" 2015-09-09 RCSB AJE "Modify backbone" 2023-11-03 PDBE #