data_VME
# 
_chem_comp.id                                    VME 
_chem_comp.name                                  "METHYL L-VALINATE" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ATOMP 
_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                    2024-09-27 
_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                     VME 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
VME N    N    N 0 1 N N N Y Y N 18.357 -7.692  -16.946 1.075  1.864  -0.267 N    VME 1  
VME CA   CA   C 0 1 N N S Y N N 18.625 -8.839  -17.813 0.605  0.485  -0.458 CA   VME 2  
VME C    C    C 0 1 N N N Y N Y 17.913 -10.041 -17.279 -0.839 0.384  -0.038 C    VME 3  
VME O    O    O 0 1 N N N Y N Y 17.164 -10.113 -16.317 -1.314 1.217  0.696  O    VME 4  
VME CB   CB   C 0 1 N N N N N N 20.153 -9.089  -17.866 1.452  -0.465 0.392  CB   VME 5  
VME CG1  CG1  C 0 1 N N N N N N 20.866 -7.883  -18.446 0.962  -1.901 0.193  CG1  VME 6  
VME CG2  CG2  C 0 1 N N N N N N 20.619 -9.360  -16.427 2.917  -0.362 -0.034 CG2  VME 7  
VME CM   CM   C 0 1 N N N N N N 16.874 -12.027 -17.868 -2.978 -0.667 -0.035 CM   VME 8  
VME OXT  O2   O 0 1 N N N Y N Y 18.102 -11.072 -17.961 -1.596 -0.633 -0.480 O2   VME 9  
VME H    HN1  H 0 1 N N N Y Y N 18.832 -6.887  -17.301 0.575  2.503  -0.866 HN1  VME 10 
VME H2   HN2  H 0 1 N Y N Y Y N 17.373 -7.515  -16.922 0.999  2.141  0.701  HN2  VME 11 
VME HA   HA   H 0 1 N N N Y N N 18.261 -8.638  -18.831 0.698  0.212  -1.509 HA   VME 12 
VME HB   HB   H 0 1 N N N N N N 20.387 -9.947  -18.513 1.359  -0.192 1.444  HB   VME 13 
VME HG11 HG11 H 0 0 N N N N N N 21.948 -8.076  -18.477 1.565  -2.577 0.799  HG11 VME 14 
VME HG12 HG12 H 0 0 N N N N N N 20.498 -7.695  -19.465 -0.082 -1.974 0.497  HG12 VME 15 
VME HG13 HG13 H 0 0 N N N N N N 20.669 -7.003  -17.817 1.055  -2.174 -0.858 HG13 VME 16 
VME HG21 HG21 H 0 0 N N N N N N 21.704 -9.543  -16.421 3.266  0.661  0.108  HG21 VME 17 
VME HG22 HG22 H 0 0 N N N N N N 20.391 -8.487  -15.797 3.520  -1.038 0.572  HG22 VME 18 
VME HG23 HG23 H 0 0 N N N N N N 20.096 -10.243 -16.033 3.010  -0.635 -1.085 HG23 VME 19 
VME HMC1 HMC1 H 0 0 N N N N N N 17.061 -12.926 -18.474 -3.008 -0.730 1.053  HMC1 VME 20 
VME HMC2 HMC2 H 0 0 N N N N N N 16.715 -12.319 -16.819 -3.487 0.241  -0.360 HMC2 VME 21 
VME HMC3 HMC3 H 0 0 N N N N N N 15.979 -11.511 -18.245 -3.476 -1.536 -0.463 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   H    SING N N 2  
VME N   H2   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   OXT  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  OXT  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              12.01 "O=C(OC)C(N)C(C)C"                                               
VME SMILES_CANONICAL CACTVS               3.370 "COC(=O)[C@@H](N)C(C)C"                                          
VME SMILES           CACTVS               3.370 "COC(=O)[CH](N)C(C)C"                                            
VME SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)[C@@H](C(=O)OC)N"                                          
VME SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)C(C(=O)OC)N"                                               
VME InChI            InChI                1.03  "InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1" 
VME InChIKey         InChI                1.03  CEMZBWPSKYISTN-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 
VME "SYSTEMATIC NAME" ACDLabs              12.01 "methyl L-valinate"                       
VME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl (2S)-2-azanyl-3-methyl-butanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VME "Create component"  2006-11-11 RCSB 
VME "Modify descriptor" 2011-06-04 RCSB 
VME "Modify synonyms"   2021-03-01 PDBE 
VME "Modify backbone"   2023-11-03 PDBE 
VME "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      VME 
_pdbx_chem_comp_synonyms.name         O-METHYLVALINE 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            VME 
_pdbx_chem_comp_pcm.modified_residue_id                VAL 
_pdbx_chem_comp_pcm.type                               Methylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
