data_MD0
# 
_chem_comp.id                                    MD0 
_chem_comp.name                                  5-amino-D-isoleucine 
_chem_comp.type                                  "D-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-09-06 
_chem_comp.pdbx_modified_date                    2011-11-25 
_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                        146.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MD0 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3T7V 
_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 
MD0 C    C    C 0 1 N N N 49.846 42.480 1.863  2.138  0.023  -0.015 C    MD0 1  
MD0 N    N    N 0 1 N N N 49.255 41.882 -0.414 0.734  -1.935 0.301  N    MD0 2  
MD0 O    O    O 0 1 N N N 50.761 42.893 2.600  2.621  1.202  0.405  O    MD0 3  
MD0 CA   CA   C 0 1 N N R 50.210 41.652 0.668  0.822  -0.485 0.516  CA   MD0 4  
MD0 CB   CB   C 0 1 N N R 50.294 40.163 1.060  -0.327 0.211  -0.217 CB   MD0 5  
MD0 CD   CD   C 0 1 N N N 51.993 38.526 2.085  -2.808 0.296  -0.495 CD   MD0 6  
MD0 NE   NE   N 0 1 N N N 53.110 38.455 3.010  -4.091 -0.198 0.023  NE   MD0 7  
MD0 CG   CG   C 0 1 N N N 51.468 39.954 2.031  -1.663 -0.305 0.322  CG   MD0 8  
MD0 CG2  CG2  C 0 1 N N N 48.992 39.600 1.651  -0.235 1.721  0.007  CG2  MD0 9  
MD0 OXT  OXT  O 0 1 N Y N 48.645 42.717 2.072  2.755  -0.630 -0.823 OXT  MD0 10 
MD0 HN   HN   H 0 1 N Y N 49.507 41.325 -1.206 -0.111 -2.310 0.707  HN   MD0 11 
MD0 HNA  HNA  H 0 1 N N N 48.337 41.629 -0.108 0.794  -2.160 -0.680 HNA  MD0 12 
MD0 HO   HO   H 0 1 N Y N 50.390 43.397 3.315  3.467  1.488  0.033  HO   MD0 13 
MD0 HA   HA   H 0 1 N N N 51.202 41.953 0.301  0.754  -0.271 1.583  HA   MD0 14 
MD0 HB   HB   H 0 1 N N N 50.463 39.598 0.131  -0.259 -0.003 -1.284 HB   MD0 15 
MD0 HD   HD   H 0 1 N N N 51.192 37.854 2.426  -2.701 0.004  -1.540 HD   MD0 16 
MD0 HDA  HDA  H 0 1 N N N 52.327 38.220 1.083  -2.779 1.383  -0.416 HDA  MD0 17 
MD0 HNE  HNE  H 0 1 N N N 53.455 37.517 3.046  -4.185 0.004  1.007  HNE  MD0 18 
MD0 HNEA HNEA H 0 0 N N N 53.838 39.066 2.700  -4.864 0.185  -0.500 HNEA MD0 19 
MD0 HG   HG   H 0 1 N N N 52.294 40.605 1.707  -1.691 -1.391 0.244  HG   MD0 20 
MD0 HGA  HGA  H 0 1 N N N 51.124 40.225 3.040  -1.769 -0.013 1.367  HGA  MD0 21 
MD0 HG2  HG2  H 0 1 N N N 49.132 38.539 1.904  0.717  2.088  -0.378 HG2  MD0 22 
MD0 HG2A HG2A H 0 0 N N N 48.729 40.161 2.560  -1.053 2.217  -0.516 HG2A MD0 23 
MD0 HG2B HG2B H 0 0 N N N 48.182 39.697 0.913  -0.303 1.935  1.073  HG2B MD0 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 
MD0 CA  C    SING N N 1  
MD0 C   OXT  DOUB N N 2  
MD0 C   O    SING N N 3  
MD0 N   CA   SING N N 4  
MD0 N   HN   SING N N 5  
MD0 N   HNA  SING N N 6  
MD0 O   HO   SING N N 7  
MD0 CA  CB   SING N N 8  
MD0 CA  HA   SING N N 9  
MD0 CB  CG2  SING N N 10 
MD0 CB  CG   SING N N 11 
MD0 CB  HB   SING N N 12 
MD0 CG  CD   SING N N 13 
MD0 CD  NE   SING N N 14 
MD0 CD  HD   SING N N 15 
MD0 CD  HDA  SING N N 16 
MD0 NE  HNE  SING N N 17 
MD0 NE  HNEA SING N N 18 
MD0 CG  HG   SING N N 19 
MD0 CG  HGA  SING N N 20 
MD0 CG2 HG2  SING N N 21 
MD0 CG2 HG2A SING N N 22 
MD0 CG2 HG2B 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 
MD0 SMILES           ACDLabs              12.01 "O=C(O)C(N)C(CCN)C"                                                                  
MD0 InChI            InChI                1.03  "InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m1/s1" 
MD0 InChIKey         InChI                1.03  HYUPFEBCCJWDJX-RFZPGFLSSA-N                                                          
MD0 SMILES_CANONICAL CACTVS               3.370 "C[C@H](CCN)[C@@H](N)C(O)=O"                                                         
MD0 SMILES           CACTVS               3.370 "C[CH](CCN)[CH](N)C(O)=O"                                                            
MD0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@H](CCN)[C@H](C(=O)O)N"                                                          
MD0 SMILES           "OpenEye OEToolkits" 1.7.2 "CC(CCN)C(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 
MD0 "SYSTEMATIC NAME" ACDLabs              12.01 5-amino-D-isoleucine                              
MD0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R,3R)-2,5-bis(azanyl)-3-methyl-pentanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MD0 "Create component" 2011-09-06 RCSB 
# 
