data_VME
# 
_chem_comp.id                                    VME 
_chem_comp.name                                  "METHYL L-VALINATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "O- METHYLVALINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_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                     VME 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_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 
VME N    N    N 0 1 N N N 18.357 -7.692  -16.946 1.988  -2.826 -2.118 N    VME 1  
VME CA   CA   C 0 1 N N S 18.625 -8.839  -17.813 0.567  -2.612 -2.248 CA   VME 2  
VME C    C    C 0 1 N N N 17.913 -10.041 -17.279 0.083  -2.930 -3.658 C    VME 3  
VME O    O    O 0 1 N N N 17.164 -10.113 -16.317 0.849  -3.214 -4.573 O    VME 4  
VME CB   CB   C 0 1 N N N 20.153 -9.089  -17.866 0.131  -1.197 -1.811 CB   VME 5  
VME CG1  CG1  C 0 1 N N N 20.866 -7.883  -18.446 0.558  -0.905 -0.369 CG1  VME 6  
VME CG2  CG2  C 0 1 N N N 20.619 -9.360  -16.427 0.642  -0.091 -2.741 CG2  VME 7  
VME CM   CM   C 0 1 N N N 16.874 -12.027 -17.868 -1.811 -3.139 -5.063 CM   VME 8  
VME O2   O2   O 0 1 N N N 18.102 -11.072 -17.961 -1.273 -2.856 -3.767 O2   VME 9  
VME HN1  1HN  H 0 1 N N N 18.594 -7.880  -15.972 2.608  -2.397 -2.784 HN1  VME 10 
VME HN2  2HN  H 0 1 N N N 18.843 -6.872  -17.310 2.317  -3.550 -1.503 HN2  VME 11 
VME HA   HA   H 0 1 N N N 18.256 -8.635  -18.845 0.100  -3.358 -1.594 HA   VME 12 
VME HB   HB   H 0 1 N N N 20.390 -9.959  -18.522 -0.966 -1.157 -1.836 HB   VME 13 
VME HG11 1HG1 H 0 0 N N N 20.617 -6.948  -17.892 0.171  -1.669 0.313  HG11 VME 14 
VME HG12 2HG1 H 0 0 N N N 20.457 -7.599  -19.444 0.168  0.064  -0.039 HG12 VME 15 
VME HG13 3HG1 H 0 0 N N N 21.966 -8.063  -18.484 1.648  -0.878 -0.268 HG13 VME 16 
VME HG21 1HG2 H 0 0 N N N 20.058 -10.188 -15.935 1.733  -0.010 -2.716 HG21 VME 17 
VME HG22 2HG2 H 0 0 N N N 20.333 -8.550  -15.716 0.336  -0.269 -3.777 HG22 VME 18 
VME HG23 3HG2 H 0 0 N N N 21.719 -9.540  -16.465 0.233  0.880  -2.440 HG23 VME 19 
VME HMC1 1HMC H 0 0 N N N 15.927 -11.511 -18.152 -2.877 -3.362 -4.976 HMC1 VME 20 
VME HMC2 2HMC H 0 0 N N N 16.620 -12.272 -16.810 -1.283 -3.991 -5.499 HMC2 VME 21 
VME HMC3 3HMC H 0 0 N N N 17.043 -12.946 -18.476 -1.676 -2.263 -5.703 HMC3 VME 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 
VME N   CA   SING N N 1  
VME N   HN1  SING N N 2  
VME N   HN2  SING N N 3  
VME CA  C    SING N N 4  
VME CA  CB   SING N N 5  
VME CA  HA   SING N N 6  
VME C   O    DOUB N N 7  
VME C   O2   SING N N 8  
VME CB  CG1  SING N N 9  
VME CB  CG2  SING N N 10 
VME CB  HB   SING N N 11 
VME CG1 HG11 SING N N 12 
VME CG1 HG12 SING N N 13 
VME CG1 HG13 SING N N 14 
VME CG2 HG21 SING N N 15 
VME CG2 HG22 SING N N 16 
VME CG2 HG23 SING N N 17 
VME CM  O2   SING N N 18 
VME CM  HMC1 SING N N 19 
VME CM  HMC2 SING N N 20 
VME CM  HMC3 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 
VME SMILES           ACDLabs              10.04 O=C(OC)C(N)C(C)C                                              
VME InChI            InChI                1.02b InChI=1/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1 
VME InChIKey         InChI                1.02b CEMZBWPSKYISTN-YFKPBYRVBU                                     
VME SMILES_CANONICAL CACTVS               3.341 COC(=O)[C@@H](N)C(C)C                                         
VME SMILES           CACTVS               3.341 COC(=O)[CH](N)C(C)C                                           
VME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)OC)N                                         
VME SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)OC)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 
VME "SYSTEMATIC NAME" ACDLabs              10.04 "methyl L-valinate"                      
VME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2S)-2-amino-3-methyl-butanoate" 
# 
