data_KJW # _chem_comp.id KJW _chem_comp.name "(d)3-hydroxy-Leucine" _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-28 _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 147.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJW _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 6RUJ _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 KJW CB CB C 0 1 N N S N N N -16.280 19.651 -3.811 0.553 -0.162 0.426 CB KJW 1 KJW CA CA C 0 1 N N R Y N N -17.128 18.706 -2.868 -0.522 0.492 -0.444 CA KJW 2 KJW CG CG C 0 1 N N N N N N -16.734 21.079 -4.130 1.931 0.099 -0.184 CG KJW 3 KJW CD2 CD2 C 0 1 N N N N N N -15.532 21.988 -3.882 2.234 1.598 -0.138 CD2 KJW 4 KJW CD1 CD1 C 0 1 N N N N N N -18.018 21.530 -3.432 2.994 -0.660 0.614 CD1 KJW 5 KJW OE OE O 0 1 N N N N N N -16.207 19.174 -5.145 0.320 -1.571 0.493 OE KJW 6 KJW C C C 0 1 N N N Y N Y -16.694 18.627 -1.391 -1.883 0.209 0.139 C KJW 7 KJW O O O 0 1 N N N Y N Y -15.500 18.378 -1.071 -2.569 -0.669 -0.327 O KJW 8 KJW N N N 0 1 N N N Y Y N -17.045 17.346 -3.402 -0.450 -0.056 -1.806 N KJW 9 KJW OXT OXT O 0 1 N Y N Y N Y -17.656 18.810 -0.489 -2.331 0.932 1.178 OXT KJW 10 KJW HB3 HB3 H 0 1 N N N N N N -15.266 19.707 -3.389 0.514 0.260 1.430 HB3 KJW 11 KJW HA HA H 0 1 N N N Y N N -18.173 19.047 -2.903 -0.358 1.569 -0.477 HA KJW 12 KJW HG HG H 0 1 N N N N N N -16.935 21.111 -5.211 1.941 -0.243 -1.219 HG KJW 13 KJW HD23 HD23 H 0 0 N N N N N N -15.809 23.030 -4.098 2.224 1.939 0.897 HD23 KJW 14 KJW HD21 HD21 H 0 0 N N N N N N -15.219 21.903 -2.831 3.216 1.783 -0.573 HD21 KJW 15 KJW HD22 HD22 H 0 0 N N N N N N -14.702 21.686 -4.538 1.477 2.138 -0.707 HD22 KJW 16 KJW HD12 HD12 H 0 0 N N N N N N -18.829 20.823 -3.663 2.745 -1.721 0.632 HD12 KJW 17 KJW HD13 HD13 H 0 0 N N N N N N -17.854 21.557 -2.345 3.968 -0.523 0.144 HD13 KJW 18 KJW HD11 HD11 H 0 0 N N N N N N -18.295 22.534 -3.787 3.025 -0.277 1.634 HD11 KJW 19 KJW HE HE H 0 1 N N N N N N -15.929 18.266 -5.142 0.340 -2.013 -0.367 HE KJW 20 KJW H H H 0 1 N N N Y Y N -17.574 16.727 -2.822 0.414 0.208 -2.256 H KJW 21 KJW H2 H2 H 0 1 N Y N Y Y N -17.414 17.330 -4.331 -0.563 -1.058 -1.799 H2 KJW 22 KJW HXT H3 H 0 1 N Y N Y N Y -17.293 18.722 0.384 -3.210 0.713 1.518 H3 KJW 23 # 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 KJW OE CB SING N N 1 KJW CG CD2 SING N N 2 KJW CG CB SING N N 3 KJW CG CD1 SING N N 4 KJW CB CA SING N N 5 KJW N CA SING N N 6 KJW CA C SING N N 7 KJW C O DOUB N N 8 KJW C OXT SING N N 9 KJW CB HB3 SING N N 10 KJW CA HA SING N N 11 KJW CG HG SING N N 12 KJW CD2 HD23 SING N N 13 KJW CD2 HD21 SING N N 14 KJW CD2 HD22 SING N N 15 KJW CD1 HD12 SING N N 16 KJW CD1 HD13 SING N N 17 KJW CD1 HD11 SING N N 18 KJW OE HE SING N N 19 KJW N H SING N N 20 KJW N H2 SING N N 21 KJW OXT HXT SING N N 22 # 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 KJW InChI InChI 1.03 "InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5+/m1/s1" KJW InChIKey InChI 1.03 ZAYJDMWJYCTABM-UHNVWZDZSA-N KJW SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](O)[C@@H](N)C(O)=O" KJW SMILES CACTVS 3.385 "CC(C)[CH](O)[CH](N)C(O)=O" KJW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H]([C@H](C(=O)O)N)O" KJW SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(C(=O)O)N)O" # _pdbx_chem_comp_identifier.comp_id KJW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{S})-2-azanyl-4-methyl-3-oxidanyl-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 KJW "Create component" 2019-05-28 EBI KJW "Initial release" 2020-07-08 RCSB KJW "Modify backbone" 2023-11-03 PDBE #