data_MNV
# 
_chem_comp.id                                    MNV 
_chem_comp.name                                  "N-METHYL-C-AMINO VALINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H14 N2 O" 
_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                        130.188 
_chem_comp.one_letter_code                       V 
_chem_comp.three_letter_code                     MNV 
_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        1CWJ 
_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 
MNV N    N    N 0 1 N N N 2.644 33.763 20.510 1.541  -0.369 0.287  N    MNV 1  
MNV CN   CN   C 0 1 N N N 2.592 32.400 19.916 2.324  0.662  0.981  CN   MNV 2  
MNV CA   CA   C 0 1 N N S 3.799 34.055 21.362 0.250  0.241  -0.058 CA   MNV 3  
MNV CB   CB   C 0 1 N N N 3.772 33.069 22.582 -0.290 -0.399 -1.337 CB   MNV 4  
MNV CG1  CG1  C 0 1 N N N 4.841 33.512 23.593 -1.634 0.237  -1.697 CG1  MNV 5  
MNV CG2  CG2  C 0 1 N N N 2.397 33.103 23.301 0.701  -0.174 -2.479 CG2  MNV 6  
MNV C    C    C 0 1 N N N 5.064 33.895 20.484 -0.726 0.021  1.067  C    MNV 7  
MNV O    O    O 0 1 N N N 5.655 32.780 20.473 -1.605 0.830  1.275  O    MNV 8  
MNV NT   NT   N 0 1 N N N 5.387 34.911 19.656 -0.624 -1.076 1.842  NT   MNV 9  
MNV H    HN   H 0 1 N N N 1.781 33.948 21.022 2.015  -0.556 -0.583 H    MNV 10 
MNV HN1  1HN  H 0 1 N N N 1.712 32.177 19.267 3.296  0.254  1.259  HN1  MNV 11 
MNV HN2  2HN  H 0 1 N N N 3.534 32.197 19.355 2.464  1.517  0.320  HN2  MNV 12 
MNV HN3  3HN  H 0 1 N N N 2.668 31.634 20.722 1.792  0.979  1.878  HN3  MNV 13 
MNV HA   HA   H 0 1 N N N 3.786 35.090 21.774 0.386  1.311  -0.216 HA   MNV 14 
MNV HB   HB   H 0 1 N N N 3.962 32.037 22.204 -0.426 -1.469 -1.178 HB   MNV 15 
MNV HG11 1HG1 H 0 0 N N N 4.821 32.811 24.460 -2.020 -0.219 -2.608 HG11 MNV 16 
MNV HG12 2HG1 H 0 0 N N N 5.853 33.597 23.134 -2.342 0.077  -0.883 HG12 MNV 17 
MNV HG13 3HG1 H 0 0 N N N 4.722 34.576 23.901 -1.499 1.306  -1.855 HG13 MNV 18 
MNV HG21 1HG2 H 0 0 N N N 2.377 32.402 24.168 0.837  0.895  -2.638 HG21 MNV 19 
MNV HG22 2HG2 H 0 0 N N N 2.119 34.139 23.605 1.659  -0.628 -2.223 HG22 MNV 20 
MNV HG23 3HG2 H 0 0 N N N 1.559 32.902 22.593 0.315  -0.631 -3.391 HG23 MNV 21 
MNV HNT1 1HNT H 0 0 N N N 4.909 35.812 19.664 -1.254 -1.218 2.567  HNT1 MNV 22 
MNV HNT2 2HNT H 0 0 N N N 6.220 34.805 19.077 0.077  -1.724 1.676  HNT2 MNV 23 
# 
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 
MNV N   CN   SING N N 1  
MNV N   CA   SING N N 2  
MNV N   H    SING N N 3  
MNV CN  HN1  SING N N 4  
MNV CN  HN2  SING N N 5  
MNV CN  HN3  SING N N 6  
MNV CA  CB   SING N N 7  
MNV CA  C    SING N N 8  
MNV CA  HA   SING N N 9  
MNV CB  CG1  SING N N 10 
MNV CB  CG2  SING N N 11 
MNV CB  HB   SING N N 12 
MNV CG1 HG11 SING N N 13 
MNV CG1 HG12 SING N N 14 
MNV CG1 HG13 SING N N 15 
MNV CG2 HG21 SING N N 16 
MNV CG2 HG22 SING N N 17 
MNV CG2 HG23 SING N N 18 
MNV C   O    DOUB N N 19 
MNV C   NT   SING N N 20 
MNV NT  HNT1 SING N N 21 
MNV NT  HNT2 SING N N 22 
# 
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 
MNV SMILES           ACDLabs              10.04 "O=C(N)C(NC)C(C)C"                                                            
MNV InChI            InChI                1.02b "InChI=1/C6H14N2O/c1-4(2)5(8-3)6(7)9/h4-5,8H,1-3H3,(H2,7,9)/t5-/m0/s1/f/h7H2" 
MNV InChIKey         InChI                1.02b DACXAEBOHWZDAM-SLQCWKTIDY                                                     
MNV SMILES_CANONICAL CACTVS               3.341 "CN[C@@H](C(C)C)C(N)=O"                                                       
MNV SMILES           CACTVS               3.341 "CN[CH](C(C)C)C(N)=O"                                                         
MNV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)N)NC"                                                       
MNV SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)N)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 
MNV "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-methyl-L-valinamide                 
MNV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-methyl-2-methylamino-butanamide" 
# 
