data_6ZS # _chem_comp.id 6ZS _chem_comp.name L-isovaline _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-02 _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 117.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6ZS _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 5LDE _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 6ZS C2 C2 C 0 1 N N N N N N -26.091 44.614 2.972 2.646 0.342 -0.275 C2 6ZS 1 6ZS N N N 0 1 N N N Y Y N -25.065 45.470 6.587 0.439 -1.385 -0.777 N 6ZS 2 6ZS CA CA C 0 1 N N S Y N N -26.044 45.116 5.541 0.243 -0.225 0.102 CA 6ZS 3 6ZS CB1 CB1 C 0 1 N N N N N N -27.222 46.106 5.549 0.500 -0.635 1.554 CB1 6ZS 4 6ZS C C C 0 1 N N N Y N Y -26.487 43.642 5.773 -1.173 0.275 -0.035 C 6ZS 5 6ZS O O O 0 1 N N N Y N Y -27.680 43.384 5.936 -1.405 1.459 0.038 O 6ZS 6 6ZS CB CB C 0 1 N N N N N N -25.358 45.231 4.170 1.217 0.886 -0.294 CB 6ZS 7 6ZS OXT O1 O 0 1 N Y N Y N Y -25.504 42.692 5.822 -2.175 -0.594 -0.238 O1 6ZS 8 6ZS H1 H1 H 0 1 N N N N N N -25.496 44.765 2.060 2.887 -0.012 0.727 H1 6ZS 9 6ZS H4 H2 H 0 1 N N N N N N -26.231 43.537 3.144 2.730 -0.484 -0.982 H2 6ZS 10 6ZS H3 H3 H 0 1 N N N N N N -27.072 45.097 2.854 3.341 1.133 -0.558 H3 6ZS 11 6ZS H H4 H 0 1 N N N Y Y N -25.497 45.400 7.486 -0.148 -2.156 -0.495 H4 6ZS 12 6ZS H2 H5 H 0 1 N Y N Y Y N -24.287 44.843 6.541 0.275 -1.140 -1.742 H5 6ZS 13 6ZS H7 H7 H 0 1 N N N N N N -27.740 46.053 6.518 -0.194 -1.427 1.836 H7 6ZS 14 6ZS H8 H8 H 0 1 N N N N N N -26.844 47.127 5.391 1.523 -0.997 1.653 H8 6ZS 15 6ZS H9 H9 H 0 1 N N N N N N -27.924 45.846 4.743 0.354 0.226 2.206 H9 6ZS 16 6ZS H10 H10 H 0 1 N N N N N N -24.377 44.740 4.248 1.133 1.712 0.412 H10 6ZS 17 6ZS H11 H11 H 0 1 N N N N N N -25.217 46.301 3.958 0.976 1.240 -1.297 H11 6ZS 18 6ZS HXT H12 H 0 1 N Y N Y N Y -25.892 41.843 5.996 -3.065 -0.226 -0.320 H12 6ZS 19 # 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 6ZS C2 CB SING N N 1 6ZS CB CA SING N N 2 6ZS CA CB1 SING N N 3 6ZS CA C SING N N 4 6ZS CA N SING N N 5 6ZS C O DOUB N N 6 6ZS C OXT SING N N 7 6ZS C2 H1 SING N N 8 6ZS C2 H4 SING N N 9 6ZS C2 H3 SING N N 10 6ZS N H SING N N 11 6ZS N H2 SING N N 12 6ZS CB1 H7 SING N N 13 6ZS CB1 H8 SING N N 14 6ZS CB1 H9 SING N N 15 6ZS CB H10 SING N N 16 6ZS CB H11 SING N N 17 6ZS OXT HXT SING N N 18 # 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 6ZS InChI InChI 1.03 "InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m0/s1" 6ZS InChIKey InChI 1.03 GCHPUFAZSONQIV-YFKPBYRVSA-N 6ZS SMILES_CANONICAL CACTVS 3.385 "CC[C@](C)(N)C(O)=O" 6ZS SMILES CACTVS 3.385 "CC[C](C)(N)C(O)=O" 6ZS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@](C)(C(=O)O)N" 6ZS SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C)(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id 6ZS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-2-methyl-butanoic 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 6ZS "Create component" 2016-08-02 EBI 6ZS "Initial release" 2017-10-04 RCSB 6ZS "Modify linking type" 2017-10-04 EBI 6ZS "Modify backbone" 2023-11-03 PDBE #