data_VLM
# 
_chem_comp.id                                    VLM 
_chem_comp.name                                  VALINYLAMINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_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                        116.162 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     VLM 
_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 
VLM N    N    N 0 1 N N N 43.073 15.736 47.335 -0.379 1.539  -0.719 N    VLM 1  
VLM CA   CA   C 0 1 N N S 43.750 15.803 48.651 -0.066 0.104  -0.692 CA   VLM 2  
VLM C    C    C 0 1 N N N 43.491 17.154 49.302 1.300  -0.102 -0.089 C    VLM 3  
VLM O    O    O 0 1 N N N 43.754 18.190 48.704 1.795  0.765  0.600  O    VLM 4  
VLM CB   CB   C 0 1 N N N 45.265 15.595 48.470 -1.111 -0.630 0.150  CB   VLM 5  
VLM CG1  CG1  C 0 1 N N N 46.003 15.859 49.771 -1.183 0.004  1.541  CG1  VLM 6  
VLM CG2  CG2  C 0 1 N N N 45.519 14.176 47.985 -2.478 -0.527 -0.529 CG2  VLM 7  
VLM NT   NT   N 0 1 N N N 43.017 17.142 50.458 1.971  -1.248 -0.316 NT   VLM 8  
VLM H    1HN  H 0 1 N N N 42.082 15.721 47.470 -0.357 1.858  0.238  H    VLM 9  
VLM H2   2HN  H 0 1 N Y N 43.323 16.537 46.791 0.386  1.994  -1.194 H2   VLM 10 
VLM HA   HA   H 0 1 N N N 43.350 15.010 49.299 -0.078 -0.290 -1.709 HA   VLM 11 
VLM HB   HB   H 0 1 N N N 45.643 16.307 47.722 -0.831 -1.679 0.244  HB   VLM 12 
VLM HG11 1HG1 H 0 0 N N N 47.083 15.923 49.574 -1.463 1.053  1.447  HG11 VLM 13 
VLM HG12 2HG1 H 0 0 N N N 45.653 16.807 50.205 -1.927 -0.519 2.141  HG12 VLM 14 
VLM HG13 3HG1 H 0 0 N N N 45.807 15.038 50.476 -0.209 -0.069 2.024  HG13 VLM 15 
VLM HG21 1HG2 H 0 0 N N N 45.580 14.169 46.887 -2.759 0.522  -0.622 HG21 VLM 16 
VLM HG22 2HG2 H 0 0 N N N 46.466 13.808 48.407 -2.427 -0.979 -1.519 HG22 VLM 17 
VLM HG23 3HG2 H 0 0 N N N 44.694 13.525 48.310 -3.223 -1.050 0.072  HG23 VLM 18 
VLM HNT1 1HNT H 0 0 N N N 42.883 16.198 50.759 1.575  -1.941 -0.868 HNT1 VLM 19 
VLM HNT2 2HNT H 0 0 N N N 42.803 17.954 51.001 2.850  -1.380 0.072  HNT2 VLM 20 
# 
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 
VLM N   CA   SING N N 1  
VLM N   H    SING N N 2  
VLM N   H2   SING N N 3  
VLM CA  C    SING N N 4  
VLM CA  CB   SING N N 5  
VLM CA  HA   SING N N 6  
VLM C   O    DOUB N N 7  
VLM C   NT   SING N N 8  
VLM CB  CG1  SING N N 9  
VLM CB  CG2  SING N N 10 
VLM CB  HB   SING N N 11 
VLM CG1 HG11 SING N N 12 
VLM CG1 HG12 SING N N 13 
VLM CG1 HG13 SING N N 14 
VLM CG2 HG21 SING N N 15 
VLM CG2 HG22 SING N N 16 
VLM CG2 HG23 SING N N 17 
VLM NT  HNT1 SING N N 18 
VLM NT  HNT2 SING N N 19 
# 
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 
VLM SMILES           ACDLabs              10.04 "O=C(N)C(N)C(C)C"                                                             
VLM InChI            InChI                1.02b "InChI=1/C5H12N2O/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)/t4-/m0/s1/f/h7H2" 
VLM InChIKey         InChI                1.02b XDEHMKQLKPZERH-YAGBWGBADE                                                     
VLM SMILES_CANONICAL CACTVS               3.341 "CC(C)[C@H](N)C(N)=O"                                                         
VLM SMILES           CACTVS               3.341 "CC(C)[CH](N)C(N)=O"                                                          
VLM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)N)N"                                                        
VLM SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)N)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 
VLM "SYSTEMATIC NAME" ACDLabs              10.04 L-valinamide                       
VLM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-methyl-butanamide" 
# 
