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                    2009-01-07 
_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        ? 
_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.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 2.302 33.720 20.379 0.322  -2.982 -2.612 N    MVA 1  
MVA CN   CN   C 0 1 N N N 2.140 32.333 19.874 -0.767 -3.933 -2.823 CN   MVA 2  
MVA CA   CA   C 0 1 N N S 3.419 34.046 21.268 -0.176 -1.705 -2.155 CA   MVA 3  
MVA CB   CB   C 0 1 N N N 3.436 33.107 22.557 1.000  -0.782 -1.769 CB   MVA 4  
MVA CG1  CG1  C 0 1 N N N 4.442 33.606 23.582 0.528  0.497  -1.071 CG1  MVA 5  
MVA CG2  CG2  C 0 1 N N N 2.092 33.174 23.311 1.908  -0.435 -2.953 CG2  MVA 6  
MVA C    C    C 0 1 N N N 4.699 33.893 20.424 -1.142 -1.103 -3.171 C    MVA 7  
MVA O    O    O 0 1 N N N 5.302 32.805 20.434 -1.001 -1.206 -4.384 O    MVA 8  
MVA OXT  OXT  O 0 1 N Y N ?     ?      ?      -2.158 -0.388 -2.628 OXT  MVA 9  
MVA H    HN   H 0 1 N N N 2.328 34.354 19.580 0.967  -3.371 -1.920 H    MVA 10 
MVA HN1  1HN  H 0 1 N N N 1.289 32.084 19.197 -1.436 -3.570 -3.607 HN1  MVA 11 
MVA HN2  2HN  H 0 1 N N N 3.089 32.024 19.376 -1.341 -4.060 -1.901 HN2  MVA 12 
MVA HN3  3HN  H 0 1 N N N 2.111 31.640 20.747 -0.367 -4.905 -3.123 HN3  MVA 13 
MVA HA   HA   H 0 1 N N N 3.329 35.084 21.663 -0.774 -1.938 -1.266 HA   MVA 14 
MVA HB   HB   H 0 1 N N N 3.670 32.084 22.179 1.618  -1.323 -1.039 HB   MVA 15 
MVA HG11 1HG1 H 0 0 N N N 4.453 32.949 24.483 1.385  1.054  -0.676 HG11 MVA 16 
MVA HG12 2HG1 H 0 0 N N N 5.459 33.715 23.139 -0.130 0.261  -0.228 HG12 MVA 17 
MVA HG13 3HG1 H 0 0 N N N 4.259 34.672 23.852 -0.010 1.163  -1.751 HG13 MVA 18 
MVA HG21 1HG2 H 0 0 N N N 2.103 32.517 24.212 1.384  0.164  -3.705 HG21 MVA 19 
MVA HG22 2HG2 H 0 0 N N N 1.819 34.223 23.571 2.774  0.145  -2.613 HG22 MVA 20 
MVA HG23 3HG2 H 0 0 N N N 1.233 32.935 22.641 2.289  -1.338 -3.440 HG23 MVA 21 
MVA HXT  HXT  H 0 1 N Y N 0.789 -0.094 -0.520 -2.762 0.033  -3.276 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              10.04 "O=C(O)C(NC)C(C)C"                                                          
MVA InChI            InChI                1.02b "InChI=1/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1/f/h8H" 
MVA InChIKey         InChI                1.02b AKCRVYNORCOYQT-ZEYBBFMUDB                                                   
MVA SMILES_CANONICAL CACTVS               3.341 "CN[C@@H](C(C)C)C(O)=O"                                                     
MVA SMILES           CACTVS               3.341 "CN[CH](C(C)C)C(O)=O"                                                       
MVA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)O)NC"                                                     
MVA SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)O)NC"                                                          
# 
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              10.04 N-methyl-L-valine                           
MVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-methyl-2-methylamino-butanoic acid" 
# 
