data_MVA # _chem_comp.id MVA _chem_comp.name N-METHYLVALINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 V _chem_comp.three_letter_code MVA _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 ? _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 MVA N N N 0 1 N N N Y Y N 2.302 33.720 20.379 -0.221 -1.592 -0.317 N MVA 1 MVA CN CN C 0 1 N N N N N N 2.140 32.333 19.874 -1.035 -2.384 0.616 CN MVA 2 MVA CA CA C 0 1 N N S Y N N 3.419 34.046 21.268 0.072 -0.264 0.237 CA MVA 3 MVA CB CB C 0 1 N N N N N N 3.436 33.107 22.557 1.362 0.275 -0.385 CB MVA 4 MVA CG1 CG1 C 0 1 N N N N N N 4.442 33.606 23.582 1.667 1.659 0.192 CG1 MVA 5 MVA CG2 CG2 C 0 1 N N N N N N 2.092 33.174 23.311 2.517 -0.676 -0.068 CG2 MVA 6 MVA C C C 0 1 N N N Y N Y 4.699 33.893 20.424 -1.066 0.673 -0.075 C MVA 7 MVA O O O 0 1 N N N Y N Y 5.302 32.805 20.434 -1.754 0.484 -1.050 O MVA 8 MVA OXT OXT O 0 1 N Y N Y N Y ? ? ? -1.316 1.718 0.730 OXT MVA 9 MVA H HN H 0 1 N Y N Y Y N 2.411 34.299 19.571 0.629 -2.079 -0.558 H MVA 10 MVA HN1 HN1 H 0 1 N N N N N N 1.253 32.280 19.226 -0.463 -2.576 1.524 HN1 MVA 11 MVA HN2 HN2 H 0 1 N N N N N N 3.032 32.046 19.298 -1.941 -1.832 0.866 HN2 MVA 12 MVA HN3 HN3 H 0 1 N N N N N N 2.015 31.646 20.724 -1.304 -3.331 0.149 HN3 MVA 13 MVA HA HA H 0 1 N N N Y N N 3.331 35.071 21.658 0.194 -0.340 1.318 HA MVA 14 MVA HB HB H 0 1 N N N N N N 3.667 32.098 22.184 1.240 0.351 -1.465 HB MVA 15 MVA HG11 HG11 H 0 0 N N N N N N 4.433 32.942 24.459 2.586 2.042 -0.251 HG11 MVA 16 MVA HG12 HG12 H 0 0 N N N N N N 5.448 33.611 23.136 0.844 2.336 -0.034 HG12 MVA 17 MVA HG13 HG13 H 0 0 N N N N N N 4.173 34.626 23.893 1.789 1.583 1.273 HG13 MVA 18 MVA HG21 HG21 H 0 0 N N N N N N 2.133 32.518 24.193 2.300 -1.662 -0.479 HG21 MVA 19 MVA HG22 HG22 H 0 0 N N N N N N 1.903 34.209 23.632 3.436 -0.293 -0.511 HG22 MVA 20 MVA HG23 HG23 H 0 0 N N N N N N 1.281 32.843 22.645 2.639 -0.752 1.013 HG23 MVA 21 MVA HXT HXT H 0 1 N Y N Y N Y 0.789 -0.094 -0.520 -2.056 2.291 0.488 HXT MVA 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 MVA N CN SING N N 1 MVA N CA SING N N 2 MVA N H SING N N 3 MVA CN HN1 SING N N 4 MVA CN HN2 SING N N 5 MVA CN HN3 SING N N 6 MVA CA CB SING N N 7 MVA CA C SING N N 8 MVA CA HA SING N N 9 MVA CB CG1 SING N N 10 MVA CB CG2 SING N N 11 MVA CB HB SING N N 12 MVA CG1 HG11 SING N N 13 MVA CG1 HG12 SING N N 14 MVA CG1 HG13 SING N N 15 MVA CG2 HG21 SING N N 16 MVA CG2 HG22 SING N N 17 MVA CG2 HG23 SING N N 18 MVA C O DOUB N N 19 MVA C OXT SING N N 20 MVA 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 MVA SMILES ACDLabs 12.01 "O=C(O)C(NC)C(C)C" MVA SMILES_CANONICAL CACTVS 3.370 "CN[C@@H](C(C)C)C(O)=O" MVA SMILES CACTVS 3.370 "CN[CH](C(C)C)C(O)=O" MVA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)[C@@H](C(=O)O)NC" MVA SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)C(C(=O)O)NC" MVA InChI InChI 1.03 "InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1" MVA InChIKey InChI 1.03 AKCRVYNORCOYQT-YFKPBYRVSA-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 MVA "SYSTEMATIC NAME" ACDLabs 12.01 N-methyl-L-valine MVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-3-methyl-2-(methylamino)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 MVA "Create component" 1999-07-08 RCSB MVA "Modify leaving atom flag" 2011-02-07 RCSB MVA "Modify descriptor" 2011-06-04 RCSB MVA "Modify backbone" 2023-11-03 PDBE #