data_9R7 # _chem_comp.id 9R7 _chem_comp.name L-gamma-glutamylglycine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H12 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-02 _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 204.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9R7 _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 5VX0 _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.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 9R7 N N N 0 1 N N N Y Y N -1.361 6.700 29.923 2.921 1.812 -0.497 N 9R7 1 9R7 CA CA C 0 1 N N S Y N N -1.906 8.035 30.077 2.881 0.606 0.341 CA 9R7 2 9R7 C C C 0 1 N N N Y N Y -2.669 8.472 28.824 4.140 -0.195 0.131 C 9R7 3 9R7 O O O 0 1 N N N Y N Y -3.733 9.008 28.921 4.805 -0.024 -0.863 O 9R7 4 9R7 CB CB C 0 1 N N N N N N -0.740 8.989 30.294 1.667 -0.242 -0.043 CB 9R7 5 9R7 CG CG C 0 1 N N N N N N -1.293 10.394 30.465 0.384 0.524 0.287 CG 9R7 6 9R7 CD CD C 0 1 N N N N N N -0.401 11.412 29.773 -0.811 -0.311 -0.091 CD 9R7 7 9R7 O01 O01 O 0 1 N N N N N N -0.390 11.531 28.598 -0.654 -1.411 -0.578 O01 9R7 8 9R7 NE NE N 0 1 N N N N N N 0.449 12.231 30.576 -2.056 0.164 0.110 NE 9R7 9 9R7 CZ CZ C 0 1 N N N N N N 1.298 13.219 29.936 -3.219 -0.648 -0.258 CZ 9R7 10 9R7 CH CH C 0 1 N N N N N N 2.142 13.797 31.058 -4.482 0.106 0.068 CH 9R7 11 9R7 O02 O02 O 0 1 N N N N N N 1.955 13.365 32.227 -5.679 -0.447 -0.186 O02 9R7 12 9R7 O03 O03 O 0 1 N N N N N N 3.014 14.669 30.818 -4.418 1.209 0.557 O03 9R7 13 9R7 OXT O1 O 0 1 N Y N Y N Y -2.083 8.217 27.661 4.523 -1.098 1.047 O1 9R7 14 9R7 H H1 H 0 1 N N N Y Y N -0.869 6.442 30.755 3.677 2.420 -0.219 H1 9R7 15 9R7 H2 H2 H 0 1 N Y N Y Y N -2.106 6.053 29.762 2.992 1.571 -1.474 H2 9R7 16 9R7 HA H4 H 0 1 N N N Y N N -2.579 8.077 30.946 2.805 0.895 1.390 H4 9R7 17 9R7 H5 H5 H 0 1 N N N N N N -0.184 8.696 31.197 1.697 -0.456 -1.112 H5 9R7 18 9R7 H6 H6 H 0 1 N N N N N N -0.068 8.958 29.424 1.686 -1.178 0.515 H6 9R7 19 9R7 H7 H7 H 0 1 N N N N N N -1.348 10.632 31.538 0.354 0.738 1.356 H7 9R7 20 9R7 H8 H8 H 0 1 N N N N N N -2.301 10.441 30.027 0.366 1.460 -0.271 H8 9R7 21 9R7 H9 H9 H 0 1 N N N N N N 0.459 12.125 31.570 -2.183 1.043 0.500 H9 9R7 22 9R7 H10 H10 H 0 1 N N N N N N 1.937 12.746 29.176 -3.189 -0.862 -1.326 H10 9R7 23 9R7 H11 H11 H 0 1 N N N N N N 0.689 14.005 29.465 -3.200 -1.584 0.301 H11 9R7 24 9R7 H12 H12 H 0 1 N N N N N N 2.554 13.797 32.824 -6.460 0.076 0.040 H12 9R7 25 9R7 HXT H13 H 0 1 N Y N Y N Y -2.637 8.524 26.953 5.337 -1.587 0.868 H13 9R7 26 # 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 9R7 O01 CD DOUB N N 1 9R7 C O DOUB N N 2 9R7 C CA SING N N 3 9R7 CD CG SING N N 4 9R7 CD NE SING N N 5 9R7 N CA SING N N 6 9R7 CZ NE SING N N 7 9R7 CZ CH SING N N 8 9R7 CA CB SING N N 9 9R7 CB CG SING N N 10 9R7 O03 CH DOUB N N 11 9R7 CH O02 SING N N 12 9R7 C OXT SING N N 13 9R7 N H SING N N 14 9R7 N H2 SING N N 15 9R7 CA HA SING N N 16 9R7 CB H5 SING N N 17 9R7 CB H6 SING N N 18 9R7 CG H7 SING N N 19 9R7 CG H8 SING N N 20 9R7 NE H9 SING N N 21 9R7 CZ H10 SING N N 22 9R7 CZ H11 SING N N 23 9R7 O02 H12 SING N N 24 9R7 OXT HXT SING N N 25 # 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 9R7 SMILES ACDLabs 12.01 "NC(CCC(NCC(O)=O)=O)C(=O)O" 9R7 InChI InChI 1.03 "InChI=1S/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1" 9R7 InChIKey InChI 1.03 ACIJGUBIMXQCMF-BYPYZUCNSA-N 9R7 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCC(=O)NCC(O)=O)C(O)=O" 9R7 SMILES CACTVS 3.385 "N[CH](CCC(=O)NCC(O)=O)C(O)=O" 9R7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CC(=O)NCC(=O)O)[C@@H](C(=O)O)N" 9R7 SMILES "OpenEye OEToolkits" 2.0.6 "C(CC(=O)NCC(=O)O)C(C(=O)O)N" # 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 9R7 "SYSTEMATIC NAME" ACDLabs 12.01 L-gamma-glutamylglycine 9R7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-5-(2-hydroxy-2-oxoethylamino)-5-oxidanylidene-pentanoic 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 9R7 "Create component" 2017-06-02 RCSB 9R7 "Initial release" 2017-11-15 RCSB 9R7 "Modify backbone" 2023-11-03 PDBE #