data_DNM
# 
_chem_comp.id                                    DNM 
_chem_comp.name                                  N-METHYL-D-NORLEUCINE 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-17 
_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                        145.199 
_chem_comp.one_letter_code                       L 
_chem_comp.three_letter_code                     DNM 
_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 
DNM C1  C1  C 0 1 N N N 37.846 22.189 3.504  6.274  0.940  -5.464 C1  DNM 1  
DNM N   N   N 0 1 N N N 36.788 21.183 3.603  4.897  1.181  -5.038 N   DNM 2  
DNM CA  CA  C 0 1 N N S 36.766 20.130 2.582  4.612  0.530  -3.782 CA  DNM 3  
DNM C   C   C 0 1 N N N 35.451 20.153 1.789  4.850  -0.948 -4.020 C   DNM 4  
DNM O   O   O 0 1 N N N 35.175 21.133 1.096  4.184  -1.653 -4.769 O   DNM 5  
DNM CB  CB  C 0 1 N N N 37.129 18.756 3.182  3.178  0.814  -3.337 CB  DNM 6  
DNM CG  CG  C 0 1 N N N 38.514 18.780 3.845  2.802  0.078  -2.048 CG  DNM 7  
DNM CD  CD  C 0 1 N N N 38.887 17.426 4.462  1.353  0.362  -1.650 CD  DNM 8  
DNM CE  CE  C 0 1 N N N 38.084 17.122 5.732  0.985  -0.336 -0.350 CE  DNM 9  
DNM OXT O1  O 0 1 N Y N ?      ?      ?      5.874  -1.433 -3.271 OXT DNM 10 
DNM HC1 HC1 H 0 1 N N N 37.456 23.093 3.037  6.972  1.374  -4.744 HC1 DNM 11 
DNM HC2 HC2 H 0 1 N N N 38.237 22.435 4.491  6.451  1.392  -6.444 HC2 DNM 12 
DNM HC3 HC3 H 0 1 N N N 38.685 21.827 2.909  6.465  -0.135 -5.535 HC3 DNM 13 
DNM H   HN  H 0 1 N N N 35.880 21.647 3.630  4.756  2.191  -4.947 H   DNM 14 
DNM HA  HA  H 0 1 N N N 37.506 20.360 1.825  5.343  0.925  -3.069 HA  DNM 15 
DNM HB2 1HB H 0 1 N N N 37.139 18.013 2.383  3.058  1.894  -3.178 HB2 DNM 16 
DNM HB3 2HB H 0 1 N N N 36.386 18.454 3.917  2.474  0.538  -4.133 HB3 DNM 17 
DNM HG2 1HG H 0 1 N N N 39.256 19.030 3.086  2.934  -1.002 -2.181 HG2 DNM 18 
DNM HG3 2HG H 0 1 N N N 38.550 19.540 4.627  3.472  0.390  -1.238 HG3 DNM 19 
DNM HD2 1HD H 0 1 N N N 38.736 16.630 3.731  1.203  1.441  -1.533 HD2 DNM 20 
DNM HD3 2HD H 0 1 N N N 39.944 17.452 4.730  0.676  0.024  -2.444 HD3 DNM 21 
DNM HE1 1HE H 0 1 N N N 38.446 16.192 6.171  1.092  -1.421 -0.444 HE1 DNM 22 
DNM HE2 2HE H 0 1 N N N 38.214 17.927 6.457  -0.054 -0.119 -0.084 HE2 DNM 23 
DNM HE3 3HE H 0 1 N N N 37.026 17.009 5.506  1.625  0.003  0.471  HE3 DNM 24 
DNM HO1 HO1 H 0 1 N N N -0.813 0.014  -0.490 6.049  -2.393 -3.369 HO1 DNM 25 
# 
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 
DNM C1  N   SING N N 1  
DNM C1  HC1 SING N N 2  
DNM C1  HC2 SING N N 3  
DNM C1  HC3 SING N N 4  
DNM N   CA  SING N N 5  
DNM N   H   SING N N 6  
DNM CA  C   SING N N 7  
DNM CA  CB  SING N N 8  
DNM CA  HA  SING N N 9  
DNM C   O   DOUB N N 10 
DNM C   OXT SING N N 11 
DNM CB  CG  SING N N 12 
DNM CB  HB2 SING N N 13 
DNM CB  HB3 SING N N 14 
DNM CG  CD  SING N N 15 
DNM CG  HG2 SING N N 16 
DNM CG  HG3 SING N N 17 
DNM CD  CE  SING N N 18 
DNM CD  HD2 SING N N 19 
DNM CD  HD3 SING N N 20 
DNM CE  HE1 SING N N 21 
DNM CE  HE2 SING N N 22 
DNM CE  HE3 SING N N 23 
DNM OXT HO1 SING N N 24 
# 
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 
DNM SMILES           ACDLabs              10.04 "O=C(O)C(NC)CCCC"                                                                   
DNM InChI            InChI                1.02b "InChI=1/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1/f/h9H" 
DNM InChIKey         InChI                1.02b FPDYKABXINADKS-YXVDDBQFDJ                                                           
DNM SMILES_CANONICAL CACTVS               3.341 "CCCC[C@H](NC)C(O)=O"                                                               
DNM SMILES           CACTVS               3.341 "CCCC[CH](NC)C(O)=O"                                                                
DNM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@@H](C(=O)O)NC"                                                              
DNM SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCC(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 
DNM "SYSTEMATIC NAME" ACDLabs              10.04 N-methyl-L-norleucine             
DNM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-methylaminohexanoic acid" 
# 
