data_HVA # _chem_comp.id HVA _chem_comp.name 3-hydroxy-L-valine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O3" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms L-beta-hydroxyvaline _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-02 _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 133.146 _chem_comp.one_letter_code V _chem_comp.three_letter_code HVA _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 2RPL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 HVA N N N 0 1 N N N Y Y N 8.076 -0.651 -3.447 -0.030 1.894 0.518 N HVA 1 HVA CA CA C 0 1 N N S Y N N 7.364 -1.807 -4.001 0.081 0.438 0.679 CA HVA 2 HVA CB CB C 0 1 N N N N N N 7.595 -1.895 -5.531 -1.079 -0.245 -0.049 CB HVA 3 HVA CG1 CG1 C 0 1 N N N N N N 9.045 -2.097 -5.973 -1.034 -1.751 0.221 CG1 HVA 4 HVA CG2 CG2 C 0 1 N N N N N N 6.768 -3.024 -6.163 -2.405 0.325 0.458 CG2 HVA 5 HVA OG3 OG3 O 0 1 N N N N N N 7.202 -0.679 -6.123 -0.965 -0.010 -1.454 OG3 HVA 6 HVA C C C 0 1 N N N Y N Y 7.668 -3.114 -3.248 1.388 -0.034 0.095 C HVA 7 HVA O O O 0 1 N N N Y N Y 8.818 -3.561 -3.228 1.975 0.655 -0.705 O HVA 8 HVA OXT OXT O 0 1 N Y N Y N Y 6.645 -3.770 -2.691 1.899 -1.219 0.463 OXT HVA 9 HVA H H H 0 1 N N N Y Y N 8.238 -0.795 -2.471 0.687 2.371 1.043 H HVA 10 HVA H2 H2 H 0 1 N Y N Y Y N 8.952 -0.542 -3.918 0.001 2.154 -0.456 H2 HVA 11 HVA HA HA H 0 1 N N N Y N N 6.286 -1.654 -3.845 0.044 0.185 1.738 HA HVA 12 HVA HG11 HG11 H 0 0 N N N N N N 9.091 -2.146 -7.071 -1.121 -1.930 1.293 HG11 HVA 13 HVA HG12 HG12 H 0 0 N N N N N N 9.657 -1.255 -5.617 -1.860 -2.237 -0.297 HG12 HVA 14 HVA HG13 HG13 H 0 0 N N N N N N 9.430 -3.036 -5.548 -0.089 -2.157 -0.140 HG13 HVA 15 HVA HG21 HG21 H 0 0 N N N N N N 6.570 -2.787 -7.219 -2.437 1.397 0.265 HG21 HVA 16 HVA HG22 HG22 H 0 0 N N N N N N 7.327 -3.969 -6.098 -3.231 -0.162 -0.061 HG22 HVA 17 HVA HG23 HG23 H 0 0 N N N N N N 5.814 -3.124 -5.625 -2.492 0.145 1.529 HG23 HVA 18 HVA HOG3 HOG3 H 0 0 N N N N N N 7.114 -0.013 -5.451 -1.668 -0.415 -1.979 HOG3 HVA 19 HVA HXT HXT H 0 1 N Y N Y N Y 6.959 -4.581 -2.309 2.739 -1.478 0.061 HXT HVA 20 # 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 HVA N CA SING N N 1 HVA CA CB SING N N 2 HVA CA C SING N N 3 HVA CB CG1 SING N N 4 HVA CB CG2 SING N N 5 HVA CB OG3 SING N N 6 HVA C O DOUB N N 7 HVA C OXT SING N N 8 HVA N H SING N N 9 HVA N H2 SING N N 10 HVA CA HA SING N N 11 HVA CG1 HG11 SING N N 12 HVA CG1 HG12 SING N N 13 HVA CG1 HG13 SING N N 14 HVA CG2 HG21 SING N N 15 HVA CG2 HG22 SING N N 16 HVA CG2 HG23 SING N N 17 HVA OG3 HOG3 SING N N 18 HVA OXT HXT SING N N 19 # 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 HVA SMILES ACDLabs 10.04 "O=C(O)C(N)C(O)(C)C" HVA SMILES_CANONICAL CACTVS 3.341 "CC(C)(O)[C@H](N)C(O)=O" HVA SMILES CACTVS 3.341 "CC(C)(O)[CH](N)C(O)=O" HVA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)([C@@H](C(=O)O)N)O" HVA SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C(C(=O)O)N)O" HVA InChI InChI 1.03 "InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1" HVA InChIKey InChI 1.03 LDRFQSZFVGJGGP-GSVOUGTGSA-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 HVA "SYSTEMATIC NAME" ACDLabs 10.04 3-hydroxy-L-valine HVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-hydroxy-3-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 HVA "Create component" 2008-06-02 PDBJ HVA "Modify descriptor" 2011-06-04 RCSB HVA "Modify synonyms" 2020-06-05 PDBE HVA "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HVA _pdbx_chem_comp_synonyms.name L-beta-hydroxyvaline _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #