data_MV9 # _chem_comp.id MV9 _chem_comp.name "(2~{R})-3-methyl-2-(methylamino)butanoic acid" _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 N-Methyl-D-valine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-01 _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 MV9 _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 5F1W _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 MV9 N N1 N 0 1 N N N Y Y N 5.764 -0.167 -9.473 1.607 0.578 -0.179 N MV9 1 MV9 CA C1 C 0 1 N N R Y N N 6.310 0.346 -8.225 0.383 0.072 0.455 CA MV9 2 MV9 C C2 C 0 1 N N N Y N Y 7.337 1.422 -8.446 -0.773 0.973 0.104 C MV9 3 MV9 O O1 O 0 1 N N N Y N Y 7.074 2.416 -9.159 -0.595 1.938 -0.602 O MV9 4 MV9 CB C3 C 0 1 N N N N N N 5.214 0.849 -7.290 0.096 -1.344 -0.047 CB MV9 5 MV9 CG1 C4 C 0 1 N N N N N N 5.788 1.179 -5.918 -1.115 -1.913 0.696 CG1 MV9 6 MV9 CG2 C5 C 0 1 N N N N N N 4.089 -0.170 -7.153 -0.200 -1.304 -1.548 CG2 MV9 7 MV9 CN C6 C 0 1 N N N N N N 4.968 0.765 -10.272 2.803 0.089 0.521 CN MV9 8 MV9 OXT O2 O 0 1 N Y N Y N Y 8.501 1.253 -7.830 -2.001 0.705 0.576 O1 MV9 9 MV9 H H1 H 0 1 N Y N Y Y N 5.182 -0.949 -9.251 1.602 1.586 -0.225 H1 MV9 10 MV9 HA H3 H 0 1 N N N Y N N 6.814 -0.486 -7.711 0.514 0.055 1.537 HA MV9 11 MV9 HB H4 H 0 1 N N N N N N 4.793 1.771 -7.718 0.964 -1.977 0.135 HB MV9 12 MV9 HG12 H5 H 0 0 N N N N N N 4.983 1.539 -5.260 -2.005 -1.344 0.428 HG12 MV9 13 MV9 HG11 H6 H 0 0 N N N N N N 6.240 0.276 -5.483 -1.254 -2.958 0.418 HG11 MV9 14 MV9 HG13 H7 H 0 0 N N N N N N 6.555 1.960 -6.020 -0.948 -1.842 1.771 HG13 MV9 15 MV9 HG21 H8 H 0 0 N N N N N N 3.318 0.223 -6.474 0.663 -0.898 -2.077 HG21 MV9 16 MV9 HG22 H9 H 0 0 N N N N N N 3.645 -0.361 -8.141 -0.404 -2.313 -1.905 HG22 MV9 17 MV9 HG23 H10 H 0 0 N N N N N N 4.492 -1.109 -6.745 -1.068 -0.671 -1.730 HG23 MV9 18 MV9 HN2 H11 H 0 1 N N N N N N 4.616 0.259 -11.183 2.741 0.356 1.576 HN2 MV9 19 MV9 HN1 H12 H 0 1 N N N N N N 4.103 1.106 -9.684 2.864 -0.995 0.423 HN1 MV9 20 MV9 HN3 H13 H 0 1 N N N N N N 5.587 1.631 -10.549 3.692 0.544 0.083 HN3 MV9 21 MV9 HXT H14 H 0 1 N Y N Y N Y 9.070 1.989 -8.020 -2.711 1.311 0.324 H3 MV9 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 MV9 CN N SING N N 1 MV9 N CA SING N N 2 MV9 O C DOUB N N 3 MV9 C CA SING N N 4 MV9 CA CB SING N N 5 MV9 CB CG2 SING N N 6 MV9 CB CG1 SING N N 7 MV9 C OXT SING N N 8 MV9 N H SING N N 9 MV9 CA HA SING N N 10 MV9 CB HB SING N N 11 MV9 CG1 HG12 SING N N 12 MV9 CG1 HG11 SING N N 13 MV9 CG1 HG13 SING N N 14 MV9 CG2 HG21 SING N N 15 MV9 CG2 HG22 SING N N 16 MV9 CG2 HG23 SING N N 17 MV9 CN HN2 SING N N 18 MV9 CN HN1 SING N N 19 MV9 CN HN3 SING N N 20 MV9 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 MV9 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-/m1/s1" MV9 InChIKey InChI 1.03 AKCRVYNORCOYQT-RXMQYKEDSA-N MV9 SMILES_CANONICAL CACTVS 3.385 "CN[C@H](C(C)C)C(O)=O" MV9 SMILES CACTVS 3.385 "CN[CH](C(C)C)C(O)=O" MV9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)[C@H](C(=O)O)NC" MV9 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)C(C(=O)O)NC" # _pdbx_chem_comp_identifier.comp_id MV9 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "(2~{R})-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 MV9 "Create component" 2015-12-01 RCSB MV9 "Initial release" 2016-03-16 RCSB MV9 "Modify synonyms" 2021-03-01 PDBE MV9 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MV9 _pdbx_chem_comp_synonyms.name N-Methyl-D-valine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #