data_DNG
# 
_chem_comp.id                                    DNG 
_chem_comp.name                                  N-FORMYL-D-NORLEUCINE 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-01-27 
_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                        159.183 
_chem_comp.one_letter_code                       L 
_chem_comp.three_letter_code                     DNG 
_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 
DNG C1  C1  C 0 1 N N N 34.969 21.062 2.425 2.758 -0.877 -2.916 C1  DNG 1  
DNG O1  O1  O 0 1 N N N 33.897 20.866 1.858 3.025 -0.828 -1.722 O1  DNG 2  
DNG N   N   N 0 1 N N N 35.079 21.183 3.747 3.432 -0.281 -3.959 N   DNG 3  
DNG CA  CA  C 0 1 N N R 33.961 21.123 4.677 4.612 0.530  -3.782 CA  DNG 4  
DNG C   C   C 0 1 N N N 33.441 19.686 4.844 5.782 -0.434 -3.799 C   DNG 5  
DNG O   O   O 0 1 N N N 33.387 19.154 5.954 5.853 -1.437 -4.499 O   DNG 6  
DNG CB  CB  C 0 1 N N N 34.382 21.732 6.025 4.720 1.579  -4.888 CB  DNG 7  
DNG CG  CG  C 0 1 N N N 34.940 23.160 5.923 3.533 2.546  -4.903 CG  DNG 8  
DNG CD  CD  C 0 1 N N N 33.929 24.145 5.325 3.659 3.562  -6.039 CD  DNG 9  
DNG CE  CE  C 0 1 N N N 34.469 25.574 5.401 2.502 4.548  -6.036 CE  DNG 10 
DNG OXT OXT O 0 1 N Y N ?      ?      ?     6.750 -0.087 -2.912 OXT DNG 11 
DNG H1  H1  H 0 1 N N N 35.940 21.148 1.938 1.889 -1.444 -3.290 H1  DNG 12 
DNG H   1HN H 0 1 N N N 36.003 21.294 4.131 3.080 -0.419 -4.902 H   DNG 13 
DNG HA  HA  H 0 1 N N N 33.133 21.707 4.276 4.511 0.991  -2.794 HA  DNG 14 
DNG HB2 1HB H 0 1 N N N 33.517 21.741 6.690 5.646 2.154  -4.749 HB2 DNG 15 
DNG HB3 2HB H 0 1 N N N 35.148 21.097 6.475 4.803 1.089  -5.866 HB3 DNG 16 
DNG HG2 1HG H 0 1 N N N 35.194 23.490 6.932 2.597 1.988  -5.021 HG2 DNG 17 
DNG HG3 2HG H 0 1 N N N 35.852 23.169 5.325 3.477 3.075  -3.943 HG3 DNG 18 
DNG HD2 1HD H 0 1 N N N 33.744 23.900 4.279 4.602 4.114  -5.943 HD2 DNG 19 
DNG HD3 2HD H 0 1 N N N 32.990 24.090 5.878 3.685 3.041  -7.003 HD3 DNG 20 
DNG HE1 1HE H 0 1 N N N 34.639 25.855 6.441 1.546 4.031  -6.164 HE1 DNG 21 
DNG HE2 2HE H 0 1 N N N 35.408 25.647 4.851 2.613 5.265  -6.855 HE2 DNG 22 
DNG HE3 3HE H 0 1 N N N 33.745 26.261 4.962 2.467 5.108  -5.096 HE3 DNG 23 
DNG HXT HXT H 0 1 N Y N -0.321 -0.888 0.103 7.518 -0.696 -2.866 HXT DNG 24 
# 
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 
DNG C1  O1  DOUB N N 1  
DNG C1  N   SING N N 2  
DNG C1  H1  SING N N 3  
DNG N   CA  SING N N 4  
DNG N   H   SING N N 5  
DNG CA  C   SING N N 6  
DNG CA  CB  SING N N 7  
DNG CA  HA  SING N N 8  
DNG C   O   DOUB N N 9  
DNG C   OXT SING N N 10 
DNG CB  CG  SING N N 11 
DNG CB  HB2 SING N N 12 
DNG CB  HB3 SING N N 13 
DNG CG  CD  SING N N 14 
DNG CG  HG2 SING N N 15 
DNG CG  HG3 SING N N 16 
DNG CD  CE  SING N N 17 
DNG CD  HD2 SING N N 18 
DNG CD  HD3 SING N N 19 
DNG CE  HE1 SING N N 20 
DNG CE  HE2 SING N N 21 
DNG CE  HE3 SING N N 22 
DNG OXT HXT SING N N 23 
# 
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 
DNG SMILES           ACDLabs              10.04 "O=C(O)C(NC=O)CCCC"                                                                             
DNG InChI            InChI                1.02b "InChI=1/C7H13NO3/c1-2-3-4-6(7(10)11)8-5-9/h5-6H,2-4H2,1H3,(H,8,9)(H,10,11)/t6-/m1/s1/f/h8,10H" 
DNG InChIKey         InChI                1.02b IRIJLKLYPXLQSQ-DCUSNTGVDP                                                                       
DNG SMILES_CANONICAL CACTVS               3.341 "CCCC[C@@H](NC=O)C(O)=O"                                                                        
DNG SMILES           CACTVS               3.341 "CCCC[CH](NC=O)C(O)=O"                                                                          
DNG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@H](C(=O)O)NC=O"                                                                         
DNG SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCC(C(=O)O)NC=O"                                                                             
# 
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 
DNG "SYSTEMATIC NAME" ACDLabs              10.04 N-formyl-D-norleucine           
DNG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-formamidohexanoic acid" 
# 
