data_9R4 # _chem_comp.id 9R4 _chem_comp.name D-gamma-glutamyl-2-methyl-L-alanine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H16 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-01 _chem_comp.pdbx_modified_date 2024-09-27 _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 232.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9R4 _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 5VWX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y # 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 9R4 N N N 0 1 N N N Y Y N 86.196 -2.657 40.218 3.362 1.890 0.289 N 9R4 1 9R4 CA CA C 0 1 N N S Y N N 85.036 -3.034 39.438 3.290 0.612 -0.432 CA 9R4 2 9R4 C C C 0 1 N N N Y N Y 85.458 -3.404 38.006 4.517 -0.208 -0.124 C 9R4 3 9R4 O O O 0 1 N N N Y N Y 85.490 -4.552 37.645 5.174 0.034 0.860 O 9R4 4 9R4 CB CB C 0 1 N N N N N N 84.213 -4.163 40.066 2.041 -0.153 0.010 CB 9R4 5 9R4 CG CG C 0 1 N N N N N N 83.027 -4.612 39.153 0.792 0.622 -0.414 CG 9R4 6 9R4 CD CD C 0 1 N N N N N N 82.059 -3.473 38.730 -0.438 -0.132 0.021 CD 9R4 7 9R4 NE NE N 0 1 N N N N N N 80.666 -3.478 39.199 -1.663 0.364 -0.246 NE 9R4 8 9R4 CZ CZ C 0 1 N N N N N N 79.724 -2.412 38.808 -2.858 -0.368 0.177 CZ 9R4 9 9R4 C01 C01 C 0 1 N N N N N N 79.526 -2.425 37.284 -2.868 -1.751 -0.479 C01 9R4 10 9R4 C02 C02 C 0 1 N N N N N N 80.283 -1.050 39.235 -2.848 -0.526 1.699 C02 9R4 11 9R4 CH CH C 0 1 N N N N N N 78.362 -2.637 39.504 -4.089 0.394 -0.241 CH 9R4 12 9R4 O01 O01 O 0 1 N N N N N N 78.208 -3.608 40.296 -4.082 1.737 -0.230 O01 9R4 13 9R4 O02 O02 O 0 1 N N N N N N 77.399 -1.846 39.281 -5.082 -0.202 -0.584 O02 9R4 14 9R4 O03 O03 O 0 1 N N N N N N 82.435 -2.607 38.027 -0.327 -1.185 0.613 O03 9R4 15 9R4 H H1 H 0 1 N N N Y Y N 85.911 -2.419 41.146 2.583 2.485 0.049 H1 9R4 16 9R4 H2 H2 H 0 1 N Y N Y Y N 86.837 -3.423 40.253 3.410 1.741 1.285 H2 9R4 17 9R4 HA H4 H 0 1 N N N Y N N 84.376 -2.157 39.362 3.240 0.802 -1.504 H4 9R4 18 9R4 H6 H6 H 0 1 N N N N N N 83.807 -3.813 41.026 2.034 -1.138 -0.457 H6 9R4 19 9R4 H7 H7 H 0 1 N N N N N N 84.872 -5.026 40.240 2.049 -0.265 1.094 H7 9R4 20 9R4 H8 H8 H 0 1 N N N N N N 82.445 -5.370 39.697 0.799 1.606 0.053 H8 9R4 21 9R4 H9 H9 H 0 1 N N N N N N 83.449 -5.059 38.240 0.785 0.734 -1.498 H9 9R4 22 9R4 H10 H10 H 0 1 N N N N N N 80.351 -4.217 39.794 -1.752 1.206 -0.719 H10 9R4 23 9R4 H11 H11 H 0 1 N N N N N N 78.823 -1.629 36.998 -1.978 -2.303 -0.177 H11 9R4 24 9R4 H12 H12 H 0 1 N N N N N N 80.493 -2.256 36.787 -3.758 -2.296 -0.164 H12 9R4 25 9R4 H13 H13 H 0 1 N N N N N N 79.121 -3.400 36.975 -2.876 -1.639 -1.563 H13 9R4 26 9R4 H14 H14 H 0 1 N N N N N N 80.426 -1.037 40.326 -2.841 0.459 2.166 H14 9R4 27 9R4 H15 H15 H 0 1 N N N N N N 81.248 -0.877 38.737 -3.738 -1.071 2.014 H15 9R4 28 9R4 H16 H16 H 0 1 N N N N N N 79.576 -0.258 38.949 -1.958 -1.078 2.001 H16 9R4 29 9R4 H17 H17 H 0 1 N N N N N N 77.321 -3.602 40.636 -4.895 2.182 -0.507 H17 9R4 30 9R4 OXT O1 O 0 1 N Y N Y N Y 85.785 -2.383 37.220 4.879 -1.207 -0.945 O1 9R4 31 9R4 HXT H3 H 0 1 N Y N Y N Y 86.036 -2.710 36.364 5.673 -1.704 -0.706 H3 9R4 32 # 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 9R4 C01 CZ SING N N 1 9R4 O C DOUB N N 2 9R4 C CA SING N N 3 9R4 O03 CD DOUB N N 4 9R4 CD CG SING N N 5 9R4 CD NE SING N N 6 9R4 CZ NE SING N N 7 9R4 CZ C02 SING N N 8 9R4 CZ CH SING N N 9 9R4 CG CB SING N N 10 9R4 O02 CH DOUB N N 11 9R4 CA CB SING N N 12 9R4 CA N SING N N 13 9R4 CH O01 SING N N 14 9R4 N H SING N N 15 9R4 N H2 SING N N 16 9R4 CA HA SING N N 17 9R4 CB H6 SING N N 18 9R4 CB H7 SING N N 19 9R4 CG H8 SING N N 20 9R4 CG H9 SING N N 21 9R4 NE H10 SING N N 22 9R4 C01 H11 SING N N 23 9R4 C01 H12 SING N N 24 9R4 C01 H13 SING N N 25 9R4 C02 H14 SING N N 26 9R4 C02 H15 SING N N 27 9R4 C02 H16 SING N N 28 9R4 O01 H17 SING N N 29 9R4 C OXT SING N N 30 9R4 OXT HXT SING N N 31 # 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 9R4 SMILES ACDLabs 12.01 "NC(CCC(NC(C)(C(O)=O)C)=O)C(O)=O" 9R4 InChI InChI 1.03 "InChI=1S/C9H16N2O5/c1-9(2,8(15)16)11-6(12)4-3-5(10)7(13)14/h5H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t5-/m1/s1" 9R4 InChIKey InChI 1.03 SWPZYVBHCFOANH-RXMQYKEDSA-N 9R4 SMILES_CANONICAL CACTVS 3.385 "CC(C)(NC(=O)CC[C@@H](N)C(O)=O)C(O)=O" 9R4 SMILES CACTVS 3.385 "CC(C)(NC(=O)CC[CH](N)C(O)=O)C(O)=O" 9R4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)O)NC(=O)CC[C@H](C(=O)O)N" 9R4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)O)NC(=O)CCC(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 9R4 "SYSTEMATIC NAME" ACDLabs 12.01 D-gamma-glutamyl-2-methyl-L-alanine 9R4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-azanyl-5-[(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)amino]-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 9R4 "Create component" 2017-06-01 RCSB 9R4 "Initial release" 2017-11-15 RCSB 9R4 "Modify backbone" 2023-11-03 PDBE 9R4 "Other modification" 2024-04-30 PDBE 9R4 "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id 9R4 _pdbx_chem_comp_pcm.modified_residue_id ? _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Non-standard residue" _pdbx_chem_comp_pcm.position "Amino-acid side chain" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom ? _pdbx_chem_comp_pcm.modified_residue_id_linking_atom ? _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #