data_LBY
# 
_chem_comp.id                                    LBY 
_chem_comp.name                                  "N~6~-(TERT-BUTOXYCARBONYL)-L-LYSINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H22 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-05 
_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                        246.303 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     LBY 
_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 
LBY C1  C1  C 0 1 N N N -7.130 50.809 -4.158 -5.470 -0.224 -1.389 C1  LBY 1  
LBY CT  CT  C 0 1 N N N -7.392 50.224 -2.769 -5.272 -0.180 0.127  CT  LBY 2  
LBY C2  C2  C 0 1 N N N -6.672 51.092 -1.733 -5.453 1.255  0.624  C2  LBY 3  
LBY C3  C3  C 0 1 N N N -8.899 50.199 -2.495 -6.303 -1.087 0.802  C3  LBY 4  
LBY O2  O2  O 0 1 N N N -6.865 48.888 -2.750 -3.934 -0.641 0.454  O2  LBY 5  
LBY CZ  CZ  C 0 1 N N N -7.050 48.218 -1.577 -2.861 0.010  -0.032 CZ  LBY 6  
LBY O1  O1  O 0 1 N N N -7.637 48.770 -0.648 -3.011 0.982  -0.745 O1  LBY 7  
LBY NZ  NZ  N 0 1 N N N -6.587 46.982 -1.427 -1.619 -0.417 0.271  NZ  LBY 8  
LBY CE  CE  C 0 1 N N N -5.853 46.234 -2.455 -0.451 0.290  -0.258 CE  LBY 9  
LBY CD  CD  C 0 1 N N N -6.272 44.767 -2.329 0.826  -0.394 0.234  CD  LBY 10 
LBY CG  CG  C 0 1 N N N -7.335 44.486 -3.179 2.046  0.345  -0.319 CG  LBY 11 
LBY CB  CB  C 0 1 N N N -7.009 44.125 -4.481 3.323  -0.339 0.173  CB  LBY 12 
LBY CA  CA  C 0 1 N N R -8.081 43.806 -5.523 4.543  0.401  -0.380 CA  LBY 13 
LBY C   C   C 0 1 N N N -7.439 43.102 -6.721 5.797  -0.343 0.002  C   LBY 14 
LBY OXT O   O 0 1 N Y N -7.944 42.013 -7.070 6.176  -1.424 -0.698 OXT LBY 15 
LBY O   OXT O 0 1 N N N -6.458 43.663 -7.256 6.461  0.033  0.939  O   LBY 16 
LBY N   N   N 0 1 N N N -8.713 45.061 -5.957 4.589  1.758  0.180  N   LBY 17 
LBY H11 1H1 H 0 1 N N N -7.952 50.531 -4.834 -4.735 0.423  -1.870 H11 LBY 18 
LBY H12 2H1 H 0 1 N N N -6.182 50.412 -4.550 -5.341 -1.247 -1.743 H12 LBY 19 
LBY H13 3H1 H 0 1 N N N -7.067 51.905 -4.089 -6.474 0.122  -1.635 H13 LBY 20 
LBY H21 1H2 H 0 1 N N N -7.293 51.968 -1.494 -6.457 1.601  0.379  H21 LBY 21 
LBY H22 2H2 H 0 1 N N N -5.707 51.426 -2.142 -5.312 1.286  1.705  H22 LBY 22 
LBY H23 3H2 H 0 1 N N N -6.499 50.505 -0.819 -4.719 1.902  0.143  H23 LBY 23 
LBY H31 1H3 H 0 1 N N N -9.338 49.295 -2.942 -6.174 -2.110 0.448  H31 LBY 24 
LBY H32 2H3 H 0 1 N N N -9.367 51.091 -2.937 -6.162 -1.056 1.883  H32 LBY 25 
LBY H33 3H3 H 0 1 N N N -9.075 50.193 -1.409 -7.307 -0.742 0.557  H33 LBY 26 
LBY HZ  HNZ H 0 1 N N N -6.750 46.528 -0.551 -1.499 -1.194 0.841  HZ  LBY 27 
LBY HE3 1HE H 0 1 N N N -4.767 46.343 -2.317 -0.477 0.270  -1.348 HE3 LBY 28 
LBY HE2 2HE H 0 1 N N N -6.102 46.617 -3.456 -0.465 1.324  0.087  HE2 LBY 29 
LBY HD3 1HD H 0 1 N N N -6.587 44.576 -1.292 0.852  -0.374 1.323  HD3 LBY 30 
LBY HD2 2HD H 0 1 N N N -5.419 44.125 -2.596 0.841  -1.428 -0.111 HD2 LBY 31 
LBY HG3 1HG H 0 1 N N N -7.900 45.426 -3.266 2.020  0.326  -1.409 HG3 LBY 32 
LBY HG2 2HG H 0 1 N N N -7.891 43.645 -2.738 2.032  1.379  0.026  HG2 LBY 33 
LBY HB3 1HB H 0 1 N N N -6.511 43.154 -4.344 3.349  -0.319 1.262  HB3 LBY 34 
LBY HB2 2HB H 0 1 N N N -6.445 44.976 -4.890 3.338  -1.372 -0.172 HB2 LBY 35 
LBY HA  HA  H 0 1 N N N -8.842 43.143 -5.087 4.472  0.458  -1.466 HA  LBY 36 
LBY HO  HO  H 0 1 N N N -7.466 41.666 -7.814 6.981  -1.901 -0.453 HO  LBY 37 
LBY H   1HN H 0 1 N N N -8.119 45.523 -6.616 4.655  1.656  1.181  H   LBY 38 
LBY H2  2HN H 0 1 N Y N -8.856 45.654 -5.165 5.458  2.169  -0.127 H2  LBY 39 
# 
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 
LBY C1  CT  SING N N 1  
LBY C1  H11 SING N N 2  
LBY C1  H12 SING N N 3  
LBY C1  H13 SING N N 4  
LBY CT  C2  SING N N 5  
LBY CT  C3  SING N N 6  
LBY CT  O2  SING N N 7  
LBY C2  H21 SING N N 8  
LBY C2  H22 SING N N 9  
LBY C2  H23 SING N N 10 
LBY C3  H31 SING N N 11 
LBY C3  H32 SING N N 12 
LBY C3  H33 SING N N 13 
LBY O2  CZ  SING N N 14 
LBY CZ  O1  DOUB N N 15 
LBY CZ  NZ  SING N N 16 
LBY NZ  CE  SING N N 17 
LBY NZ  HZ  SING N N 18 
LBY CE  CD  SING N N 19 
LBY CE  HE3 SING N N 20 
LBY CE  HE2 SING N N 21 
LBY CD  CG  SING N N 22 
LBY CD  HD3 SING N N 23 
LBY CD  HD2 SING N N 24 
LBY CG  CB  SING N N 25 
LBY CG  HG3 SING N N 26 
LBY CG  HG2 SING N N 27 
LBY CB  CA  SING N N 28 
LBY CB  HB3 SING N N 29 
LBY CB  HB2 SING N N 30 
LBY CA  C   SING N N 31 
LBY CA  N   SING N N 32 
LBY CA  HA  SING N N 33 
LBY C   OXT SING N N 34 
LBY C   O   DOUB N N 35 
LBY OXT HO  SING N N 36 
LBY N   H   SING N N 37 
LBY N   H2  SING N N 38 
# 
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 
LBY SMILES           ACDLabs              10.04 "O=C(OC(C)(C)C)NCCCCC(C(=O)O)N"                                                                                           
LBY InChI            InChI                1.02b "InChI=1/C11H22N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)/t8-/m1/s1/f/h13-14H" 
LBY InChIKey         InChI                1.02b VVQIIIAZJXTLRE-UZILFIRBDD                                                                                                 
LBY SMILES_CANONICAL CACTVS               3.341 "CC(C)(C)OC(=O)NCCCC[C@@H](N)C(O)=O"                                                                                      
LBY SMILES           CACTVS               3.341 "CC(C)(C)OC(=O)NCCCC[CH](N)C(O)=O"                                                                                        
LBY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)NCCCC[C@H](C(=O)O)N"                                                                                       
LBY SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)NCCCCC(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 
LBY "SYSTEMATIC NAME" ACDLabs              10.04 "N~6~-(tert-butoxycarbonyl)-D-lysine"                                 
LBY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid" 
# 
