data_PRR # _chem_comp.id PRR _chem_comp.name "3-(METHYL-PYRIDINIUM)ALANINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H13 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _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 181.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PRR _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 7KME _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 PRR N N N 0 1 N N N Y Y N 16.118 -17.111 23.788 -1.563 1.356 -0.988 N PRR 1 PRR CA CA C 0 1 N N S Y N N 17.111 -17.946 24.569 -1.609 0.008 -0.405 CA PRR 2 PRR C C C 0 1 N N N Y N Y 16.594 -19.333 24.757 -3.035 -0.342 -0.063 C PRR 3 PRR O O O 0 1 N N N Y N Y 15.136 -19.705 24.852 -3.858 0.533 0.064 O PRR 4 PRR N1 N1 N 1 1 Y N N N N N 21.038 -15.835 25.389 2.778 -0.672 -0.109 N1 PRR 5 PRR C2 C2 C 0 1 Y N N N N N 20.925 -14.783 24.464 3.307 0.535 -0.149 C2 PRR 6 PRR C3 C3 C 0 1 Y N N N N N 19.692 -14.521 23.961 2.544 1.651 0.140 C3 PRR 7 PRR C4 C4 C 0 1 Y N N N N N 18.577 -15.224 24.342 1.209 1.487 0.476 C4 PRR 8 PRR C5 C5 C 0 1 N N N N N N 17.497 -17.013 25.650 -0.757 -0.027 0.866 C5 PRR 9 PRR C8 C8 C 0 1 Y N N N N N 18.674 -16.224 25.266 0.688 0.203 0.507 C8 PRR 10 PRR C9 C9 C 0 1 Y N N N N N 19.929 -16.586 25.783 1.513 -0.865 0.205 C9 PRR 11 PRR C10 C10 C 0 1 N N N N N N 22.226 -16.159 25.895 3.618 -1.829 -0.429 C10 PRR 12 PRR OXT OXT O 0 1 N Y N Y N Y 17.554 -20.389 24.854 -3.390 -1.626 0.099 OXT PRR 13 PRR H H H 0 1 N N N Y Y N 16.479 -16.186 23.671 -2.065 1.388 -1.863 H PRR 14 PRR H2 HN2 H 0 1 N Y N Y Y N 15.967 -17.526 22.891 -1.918 2.043 -0.341 H2 PRR 15 PRR HA HA H 0 1 N N N Y N N 18.066 -18.271 24.130 -1.220 -0.713 -1.123 HA PRR 16 PRR HC2 H2 H 0 1 N N N N N N 21.787 -14.205 24.165 4.348 0.654 -0.411 HC2 PRR 17 PRR H3 H3 H 0 1 N N N N N N 19.584 -13.730 23.234 2.983 2.637 0.106 H3 PRR 18 PRR H4 H4 H 0 1 N N N N N N 17.617 -14.985 23.908 0.588 2.341 0.707 H4 PRR 19 PRR H51 H51 H 0 1 N N N N N N 16.658 -16.330 25.850 -1.091 0.754 1.549 H51 PRR 20 PRR H52 H52 H 0 1 N N N N N N 17.734 -17.592 26.555 -0.862 -0.999 1.347 H52 PRR 21 PRR H9 H9 H 0 1 N N N N N N 20.033 -17.418 26.463 1.115 -1.869 0.227 H9 PRR 22 PRR H101 H101 H 0 0 N N N N N N 22.110 -17.000 26.595 4.090 -2.199 0.481 H101 PRR 23 PRR H102 H102 H 0 0 N N N N N N 22.904 -16.451 25.080 3.002 -2.616 -0.864 H102 PRR 24 PRR H103 H103 H 0 0 N N N N N N 22.646 -15.293 26.428 4.388 -1.534 -1.143 H103 PRR 25 PRR HXT HXT H 0 1 N Y N Y N Y 17.104 -21.217 24.971 -4.315 -1.802 0.317 HXT PRR 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 PRR N CA SING N N 1 PRR N H SING N N 2 PRR N H2 SING N N 3 PRR CA C SING N N 4 PRR CA C5 SING N N 5 PRR CA HA SING N N 6 PRR C O DOUB N N 7 PRR C OXT SING N N 8 PRR N1 C2 SING Y N 9 PRR N1 C9 DOUB Y N 10 PRR N1 C10 SING N N 11 PRR C2 C3 DOUB Y N 12 PRR C2 HC2 SING N N 13 PRR C3 C4 SING Y N 14 PRR C3 H3 SING N N 15 PRR C4 C8 DOUB Y N 16 PRR C4 H4 SING N N 17 PRR C5 C8 SING N N 18 PRR C5 H51 SING N N 19 PRR C5 H52 SING N N 20 PRR C8 C9 SING Y N 21 PRR C9 H9 SING N N 22 PRR C10 H101 SING N N 23 PRR C10 H102 SING N N 24 PRR C10 H103 SING N N 25 PRR OXT HXT SING N N 26 # 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 PRR SMILES ACDLabs 12.01 "O=C(O)C(N)Cc1ccc[n+](c1)C" PRR SMILES_CANONICAL CACTVS 3.370 "C[n+]1cccc(C[C@H](N)C(O)=O)c1" PRR SMILES CACTVS 3.370 "C[n+]1cccc(C[CH](N)C(O)=O)c1" PRR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[n+]1cccc(c1)C[C@@H](C(=O)O)N" PRR SMILES "OpenEye OEToolkits" 1.7.0 "C[n+]1cccc(c1)CC(C(=O)O)N" PRR InChI InChI 1.03 "InChI=1S/C9H12N2O2/c1-11-4-2-3-7(6-11)5-8(10)9(12)13/h2-4,6,8H,5,10H2,1H3/p+1/t8-/m0/s1" PRR InChIKey InChI 1.03 KGWLTLVMGZDZJW-QMMMGPOBSA-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 PRR "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1-methylpyridinium-3-yl)-L-alanine" PRR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-3-(1-methylpyridin-1-ium-3-yl)propanoic 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 PRR "Create component" 1999-07-08 EBI PRR "Modify descriptor" 2011-06-04 RCSB PRR "Modify backbone" 2023-11-03 PDBE #