data_28J # _chem_comp.id 28J _chem_comp.name D-alloisoleucine _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-10 _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 131.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28J _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4MEX _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 28J N N N 0 1 N N N Y Y N 20.526 105.474 2.699 0.320 1.741 -0.550 N SC2 1 28J CA CA C 0 1 N N R Y N N 19.144 104.988 2.487 0.367 0.279 -0.686 CA SC2 2 28J CB CB C 0 1 N N S N N N 18.318 106.009 1.703 -0.823 -0.341 0.050 CB SC2 3 28J CG2 CG2 C 0 1 N N N N N N 18.162 105.537 0.256 -0.828 0.137 1.504 CG2 SC2 4 28J CG1 CG1 C 0 1 N N N N N N 16.937 106.151 2.345 -2.123 0.087 -0.632 CG1 SC2 5 28J CD1 CD1 C 0 1 N N N N N N 16.726 107.601 2.788 -3.304 -0.630 0.025 CD1 SC2 6 28J C C C 0 1 N N N Y N Y 18.542 104.751 3.718 1.651 -0.240 -0.090 C SC2 7 28J O O O 0 1 N N N Y N Y 18.382 105.665 4.526 2.267 0.436 0.699 O SC2 8 28J H H20 H 0 1 N N N Y Y N 21.045 104.791 3.213 0.361 2.015 0.420 H20 SC2 9 28J HA H21 H 0 1 N N N Y N N 19.183 104.057 1.902 0.322 0.010 -1.741 H21 SC2 10 28J H22 H22 H 0 1 N N N N N N 18.830 106.982 1.717 -0.740 -1.427 0.025 H22 SC2 11 28J H23 H23 H 0 1 N N N N N N 19.155 105.435 -0.206 -0.911 1.224 1.529 H23 SC2 12 28J H24 H24 H 0 1 N N N N N N 17.649 104.564 0.241 -1.676 -0.304 2.028 H24 SC2 13 28J H25 H25 H 0 1 N N N N N N 17.569 106.273 -0.308 0.098 -0.168 1.990 H25 SC2 14 28J H26 H26 H 0 1 N N N N N N 16.163 105.875 1.614 -2.250 1.165 -0.530 H26 SC2 15 28J H27 H27 H 0 1 N N N N N N 16.869 105.487 3.219 -2.082 -0.175 -1.690 H27 SC2 16 28J H28 H28 H 0 1 N N N N N N 15.733 107.703 3.250 -3.178 -1.708 -0.078 H28 SC2 17 28J H29 H29 H 0 1 N N N N N N 17.500 107.877 3.519 -3.345 -0.368 1.082 H29 SC2 18 28J H30 H30 H 0 1 N N N N N N 16.794 108.265 1.914 -4.231 -0.325 -0.461 H30 SC2 19 28J H2 H2 H 0 1 N Y N Y Y N 20.964 105.629 1.814 1.059 2.177 -1.081 H2 SC2 20 28J OXT OXT O 0 1 N Y N Y N Y ? ? ? 2.110 -1.452 -0.438 OXT SC2 21 28J HXT HXT H 0 1 N Y N Y N Y ? ? ? 2.938 -1.742 -0.030 HXT SC2 22 # 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 28J CG2 CB SING N N 1 28J CB CG1 SING N N 2 28J CB CA SING N N 3 28J CG1 CD1 SING N N 4 28J CA N SING N N 5 28J CA C SING N N 6 28J C O DOUB N N 7 28J N H SING N N 8 28J CA HA SING N N 9 28J CB H22 SING N N 10 28J CG2 H23 SING N N 11 28J CG2 H24 SING N N 12 28J CG2 H25 SING N N 13 28J CG1 H26 SING N N 14 28J CG1 H27 SING N N 15 28J CD1 H28 SING N N 16 28J CD1 H29 SING N N 17 28J CD1 H30 SING N N 18 28J N H2 SING N N 19 28J C OXT SING N N 20 28J OXT HXT SING N N 21 # 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 28J SMILES ACDLabs 12.01 "O=C(O)C(N)C(C)CC" 28J InChI InChI 1.03 "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1" 28J InChIKey InChI 1.03 AGPKZVBTJJNPAG-CRCLSJGQSA-N 28J SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)[C@@H](N)C(O)=O" 28J SMILES CACTVS 3.385 "CC[CH](C)[CH](N)C(O)=O" 28J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@H](C(=O)O)N" 28J SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)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 28J "SYSTEMATIC NAME" ACDLabs 12.01 D-alloisoleucine 28J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S)-2-azanyl-3-methyl-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 28J "Create component" 2013-09-10 RCSB 28J "Initial release" 2014-05-21 RCSB 28J "Modify backbone" 2023-11-03 PDBE #