data_2JN # _chem_comp.id 2JN _chem_comp.name 2-methyl-D-norleucine _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-01 _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 145.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2JN _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 4N7Y _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 2JN O OAE O 0 1 N N N Y N Y 10.030 12.373 13.757 -2.011 -1.604 0.157 OAE 2JN 1 2JN C CAG C 0 1 N N N Y N Y 10.798 13.271 13.416 -1.998 -0.412 -0.041 CAG 2JN 2 2JN CA CAQ C 0 1 N N R Y N N 11.130 14.425 14.362 -0.714 0.362 0.102 CAQ 2JN 3 2JN CAA CAA C 0 1 N N N N N N 11.128 15.735 13.573 -0.634 0.964 1.506 CAA 2JN 4 2JN N NAC N 0 1 N N N Y Y N 12.449 14.188 14.965 -0.678 1.440 -0.895 NAC 2JN 5 2JN CAO CAO C 0 1 N N N N N N 10.054 14.500 15.447 0.475 -0.576 -0.119 CAO 2JN 6 2JN CAM CAM C 0 1 N N N N N N 10.309 13.414 16.494 1.779 0.210 0.026 CAM 2JN 7 2JN CAK CAK C 0 1 N N N N N N 10.295 14.038 17.891 2.967 -0.728 -0.195 CAK 2JN 8 2JN CAI CAI C 0 1 N N N N N N 9.737 13.029 18.896 4.272 0.058 -0.050 CAI 2JN 9 2JN OXT O1 O 0 1 N Y N Y N Y 11.492 13.475 12.115 -3.128 0.221 -0.394 O1 2JN 10 2JN H1 H1 H 0 1 N N N N N N 11.366 16.570 14.248 -0.660 0.164 2.246 H1 2JN 11 2JN H4 H2 H 0 1 N N N N N N 11.882 15.683 12.774 0.295 1.524 1.610 H2 2JN 12 2JN H3 H3 H 0 1 N N N N N N 10.134 15.894 13.129 -1.481 1.632 1.664 H3 2JN 13 2JN H H4 H 0 1 N N N Y Y N 12.672 14.940 15.585 0.144 2.014 -0.779 H4 2JN 14 2JN H2 H5 H 0 1 N Y N Y Y N 12.432 13.328 15.476 -0.729 1.068 -1.832 H5 2JN 15 2JN H7 H7 H 0 1 N N N N N N 10.087 15.488 15.928 0.449 -1.376 0.621 H7 2JN 16 2JN H8 H8 H 0 1 N N N N N N 9.064 14.346 14.993 0.418 -1.005 -1.120 H8 2JN 17 2JN H9 H9 H 0 1 N N N N N N 9.522 12.648 16.427 1.806 1.010 -0.714 H9 2JN 18 2JN H10 H10 H 0 1 N N N N N N 11.289 12.950 16.310 1.836 0.639 1.027 H10 2JN 19 2JN H11 H11 H 0 1 N N N N N N 11.320 14.314 18.179 2.941 -1.528 0.545 H11 2JN 20 2JN H12 H12 H 0 1 N N N N N N 9.661 14.937 17.884 2.911 -1.157 -1.195 H12 2JN 21 2JN H13 H13 H 0 1 N N N N N N 9.727 13.478 19.900 4.298 0.858 -0.790 H13 2JN 22 2JN H14 H14 H 0 1 N N N N N N 8.712 12.753 18.608 4.328 0.487 0.951 H14 2JN 23 2JN H15 H15 H 0 1 N N N N N N 10.371 12.130 18.903 5.118 -0.610 -0.207 H15 2JN 24 2JN HXT H16 H 0 1 N Y N Y N Y 11.259 12.774 11.518 -3.926 -0.319 -0.477 H16 2JN 25 # 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 2JN C O DOUB N N 1 2JN C CA SING N N 2 2JN CAA CA SING N N 3 2JN CA N SING N N 4 2JN CA CAO SING N N 5 2JN CAO CAM SING N N 6 2JN CAM CAK SING N N 7 2JN CAK CAI SING N N 8 2JN C OXT SING N N 9 2JN CAA H1 SING N N 10 2JN CAA H4 SING N N 11 2JN CAA H3 SING N N 12 2JN N H SING N N 13 2JN N H2 SING N N 14 2JN CAO H7 SING N N 15 2JN CAO H8 SING N N 16 2JN CAM H9 SING N N 17 2JN CAM H10 SING N N 18 2JN CAK H11 SING N N 19 2JN CAK H12 SING N N 20 2JN CAI H13 SING N N 21 2JN CAI H14 SING N N 22 2JN CAI H15 SING N N 23 2JN OXT HXT SING N N 24 # 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 2JN SMILES ACDLabs 12.01 "O=C(O)C(N)(CCCC)C" 2JN InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m1/s1" 2JN InChIKey InChI 1.03 LKZQHZQXROBVOO-SSDOTTSWSA-N 2JN SMILES_CANONICAL CACTVS 3.385 "CCCC[C@@](C)(N)C(O)=O" 2JN SMILES CACTVS 3.385 "CCCC[C](C)(N)C(O)=O" 2JN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[C@](C)(C(=O)O)N" 2JN SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC(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 2JN "SYSTEMATIC NAME" ACDLabs 12.01 2-methyl-D-norleucine 2JN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-azanyl-2-methyl-hexanoic 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 2JN "Create component" 2013-11-01 RCSB 2JN "Initial release" 2014-02-19 RCSB 2JN "Modify backbone" 2023-11-03 PDBE #