data_DNE
# 
_chem_comp.id                                    DNE 
_chem_comp.name                                  D-NORLEUCINE 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-14 
_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                        131.173 
_chem_comp.one_letter_code                       L 
_chem_comp.three_letter_code                     DNE 
_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 
DNE N   N   N 0 1 N N N 31.000 15.157 8.815 5.762 -0.342 -3.790 N   DNE 1  
DNE CA  CA  C 0 1 N N R 29.604 15.535 8.503 4.612 0.530  -3.782 CA  DNE 2  
DNE C   C   C 0 1 N N N 29.194 16.876 9.135 4.583 1.160  -2.403 C   DNE 3  
DNE O   O   O 0 1 N N N 28.071 17.330 8.925 5.573 1.481  -1.758 O   DNE 4  
DNE CB  CB  C 0 1 N N N 29.414 15.569 6.980 4.720 1.579  -4.888 CB  DNE 5  
DNE CG  CG  C 0 1 N N N 29.620 14.191 6.335 3.533 2.546  -4.903 CG  DNE 6  
DNE CD  CD  C 0 1 N N N 29.498 14.247 4.806 3.659 3.562  -6.039 CD  DNE 7  
DNE CE  CE  C 0 1 N N N 28.071 14.548 4.338 2.502 4.548  -6.036 CE  DNE 8  
DNE OXT O1  O 0 1 N Y N ?      ?      ?     3.318 1.302  -1.928 OXT DNE 9  
DNE H   1HN H 0 1 N N N 31.149 15.122 9.829 5.757 -1.149 -4.390 H   DNE 10 
DNE H2  2HN H 0 1 N Y N 31.649 15.870 8.449 6.449 -0.248 -3.062 H2  DNE 11 
DNE HA  HA  H 0 1 N N N 28.939 14.774 8.914 3.744 -0.121 -3.924 HA  DNE 12 
DNE HB2 1HB H 0 1 N N N 28.401 15.911 6.767 5.646 2.154  -4.749 HB2 DNE 13 
DNE HB3 2HB H 0 1 N N N 30.121 16.278 6.551 4.803 1.089  -5.866 HB3 DNE 14 
DNE HG2 1HG H 0 1 N N N 30.618 13.827 6.577 2.597 1.988  -5.021 HG2 DNE 15 
DNE HG3 2HG H 0 1 N N N 28.891 13.485 6.734 3.477 3.075  -3.943 HG3 DNE 16 
DNE HD2 1HD H 0 1 N N N 30.172 15.007 4.410 4.602 4.114  -5.943 HD2 DNE 17 
DNE HD3 2HD H 0 1 N N N 29.793 13.277 4.402 3.685 3.041  -7.003 HD3 DNE 18 
DNE HE1 1HE H 0 1 N N N 27.374 13.834 4.776 1.546 4.031  -6.164 HE1 DNE 19 
DNE HE2 2HE H 0 1 N N N 27.781 15.560 4.620 2.613 5.265  -6.855 HE2 DNE 20 
DNE HE3 3HE H 0 1 N N N 28.026 14.467 3.252 2.467 5.108  -5.096 HE3 DNE 21 
DNE HO1 HO1 H 0 1 N N N -0.253 0.828  0.390 3.246 1.681  -1.027 HO1 DNE 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 
DNE N   CA  SING N N 1  
DNE N   H   SING N N 2  
DNE N   H2  SING N N 3  
DNE CA  C   SING N N 4  
DNE CA  CB  SING N N 5  
DNE CA  HA  SING N N 6  
DNE C   O   DOUB N N 7  
DNE C   OXT SING N N 8  
DNE CB  CG  SING N N 9  
DNE CB  HB2 SING N N 10 
DNE CB  HB3 SING N N 11 
DNE CG  CD  SING N N 12 
DNE CG  HG2 SING N N 13 
DNE CG  HG3 SING N N 14 
DNE CD  CE  SING N N 15 
DNE CD  HD2 SING N N 16 
DNE CD  HD3 SING N N 17 
DNE CE  HE1 SING N N 18 
DNE CE  HE2 SING N N 19 
DNE CE  HE3 SING N N 20 
DNE OXT HO1 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 
DNE SMILES           ACDLabs              10.04 "O=C(O)C(N)CCCC"                                                              
DNE InChI            InChI                1.02b "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1/f/h8H" 
DNE InChIKey         InChI                1.02b LRQKBLKVPFOOQJ-SCXRMYBXDK                                                     
DNE SMILES_CANONICAL CACTVS               3.341 "CCCC[C@@H](N)C(O)=O"                                                         
DNE SMILES           CACTVS               3.341 "CCCC[CH](N)C(O)=O"                                                           
DNE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@H](C(=O)O)N"                                                          
DNE SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCC(C(=O)O)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 
DNE "SYSTEMATIC NAME" ACDLabs              10.04 D-norleucine                
DNE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-aminohexanoic acid" 
# 
