data_2YF
# 
_chem_comp.id                                    2YF 
_chem_comp.name                                  "N~6~-[(2R)-2,3,4,5-tetrahydropyridin-2-ylcarbonyl]-L-lysine" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C12 H21 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-04-14 
_chem_comp.pdbx_modified_date                    2014-04-18 
_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                        255.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2YF 
_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        4Q3B 
_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 
2YF O2  O2  O 0 1 N N N -12.637 43.405 16.437 6.703  0.164  0.928  O2  2YF 1  
2YF C11 C11 C 0 1 N N N -11.871 42.578 16.960 6.006  0.525  0.010  C11 2YF 2  
2YF O1  O1  O 0 1 N Y N -12.156 42.035 18.172 6.294  1.662  -0.644 O1  2YF 3  
2YF C   C   C 0 1 N N S -10.626 42.129 16.281 4.818  -0.302 -0.405 C   2YF 4  
2YF N   N   N 0 1 N N N -10.757 42.317 14.836 4.979  -1.675 0.092  N   2YF 5  
2YF C1  C1  C 0 1 N N N -9.449  42.896 16.842 3.542  0.306  0.181  C1  2YF 6  
2YF C2  C2  C 0 1 N N N -8.113  42.509 16.253 2.325  -0.460 -0.341 C2  2YF 7  
2YF C3  C3  C 0 1 N N N -7.028  43.366 16.876 1.049  0.149  0.245  C3  2YF 8  
2YF C4  C4  C 0 1 N N N -5.635  42.908 16.488 -0.168 -0.617 -0.277 C4  2YF 9  
2YF N1  N1  N 0 1 N N N -4.583  43.818 16.931 -1.389 -0.034 0.285  N1  2YF 10 
2YF C5  C5  C 0 1 N N N -3.904  43.634 18.083 -2.592 -0.550 -0.038 C5  2YF 11 
2YF O   O   O 0 1 N N N -4.071  42.676 18.814 -2.663 -1.496 -0.793 O   2YF 12 
2YF C6  C6  C 0 1 N N R -2.984  44.752 18.495 -3.848 0.049  0.540  C6  2YF 13 
2YF N2  N2  N 0 1 N N N -1.946  44.368 19.447 -4.924 -0.930 0.470  N2  2YF 14 
2YF C10 C10 C 0 1 N N N -1.642  45.010 20.493 -6.114 -0.679 0.135  C10 2YF 15 
2YF C9  C9  C 0 1 N N N -2.438  46.217 20.922 -6.617 0.678  -0.263 C9  2YF 16 
2YF C8  C8  C 0 1 N N N -3.103  46.911 19.743 -5.621 1.754  0.180  C8  2YF 17 
2YF C7  C7  C 0 1 N N N -3.905  45.821 19.085 -4.216 1.308  -0.248 C7  2YF 18 
2YF H1  H1  H 0 1 N Y N -12.977 42.389 18.493 7.069  2.157  -0.343 H1  2YF 19 
2YF H2  H2  H 0 1 N N N -10.475 41.060 16.491 4.747  -0.316 -1.493 H2  2YF 20 
2YF H3  H3  H 0 1 N N N -11.543 41.797 14.502 5.779  -2.121 -0.331 H3  2YF 21 
2YF H4  H4  H 0 1 N N N -10.891 43.288 14.637 5.047  -1.689 1.099  H4  2YF 22 
2YF H6  H6  H 0 1 N N N -9.410  42.721 17.927 3.574  0.239  1.269  H6  2YF 23 
2YF H7  H7  H 0 1 N N N -9.613  43.967 16.649 3.468  1.352  -0.116 H7  2YF 24 
2YF H8  H8  H 0 1 N N N -7.911  41.448 16.464 2.293  -0.392 -1.429 H8  2YF 25 
2YF H9  H9  H 0 1 N N N -8.130  42.670 15.165 2.398  -1.506 -0.044 H9  2YF 26 
2YF H10 H10 H 0 1 N N N -7.164  44.405 16.542 1.082  0.082  1.333  H10 2YF 27 
2YF H11 H11 H 0 1 N N N -7.124  43.317 17.971 0.976  1.195  -0.052 H11 2YF 28 
2YF H12 H12 H 0 1 N N N -5.454  41.920 16.938 -0.200 -0.549 -1.364 H12 2YF 29 
2YF H13 H13 H 0 1 N N N -5.587  42.826 15.392 -0.094 -1.663 0.021  H13 2YF 30 
2YF H14 H14 H 0 1 N N N -4.357  44.607 16.360 -1.332 0.723  0.889  H14 2YF 31 
2YF H15 H15 H 0 1 N N N -2.510  45.166 17.592 -3.673 0.316  1.582  H15 2YF 32 
2YF H16 H16 H 0 1 N N N -0.800  44.689 21.088 -6.819 -1.497 0.133  H16 2YF 33 
2YF H17 H17 H 0 1 N N N -1.763  46.929 21.418 -6.735 0.718  -1.346 H17 2YF 34 
2YF H18 H18 H 0 1 N N N -3.216  45.896 21.630 -7.580 0.861  0.213  H18 2YF 35 
2YF H19 H19 H 0 1 N N N -2.349  47.314 19.051 -5.867 2.702  -0.298 H19 2YF 36 
2YF H20 H20 H 0 1 N N N -3.758  47.725 20.087 -5.658 1.867  1.263  H20 2YF 37 
2YF H21 H21 H 0 1 N N N -4.514  46.257 18.280 -3.498 2.099  -0.032 H21 2YF 38 
2YF H22 H22 H 0 1 N N N -4.564  45.356 19.833 -4.210 1.088  -1.315 H22 2YF 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 
2YF N   C   SING N N 1  
2YF C2  C1  SING N N 2  
2YF C2  C3  SING N N 3  
2YF C   C1  SING N N 4  
2YF C   C11 SING N N 5  
2YF O2  C11 DOUB N N 6  
2YF C4  C3  SING N N 7  
2YF C4  N1  SING N N 8  
2YF N1  C5  SING N N 9  
2YF C11 O1  SING N N 10 
2YF C5  C6  SING N N 11 
2YF C5  O   DOUB N N 12 
2YF C6  C7  SING N N 13 
2YF C6  N2  SING N N 14 
2YF C7  C8  SING N N 15 
2YF N2  C10 DOUB N N 16 
2YF C8  C9  SING N N 17 
2YF C10 C9  SING N N 18 
2YF O1  H1  SING N N 19 
2YF C   H2  SING N N 20 
2YF N   H3  SING N N 21 
2YF N   H4  SING N N 22 
2YF C1  H6  SING N N 23 
2YF C1  H7  SING N N 24 
2YF C2  H8  SING N N 25 
2YF C2  H9  SING N N 26 
2YF C3  H10 SING N N 27 
2YF C3  H11 SING N N 28 
2YF C4  H12 SING N N 29 
2YF C4  H13 SING N N 30 
2YF N1  H14 SING N N 31 
2YF C6  H15 SING N N 32 
2YF C10 H16 SING N N 33 
2YF C9  H17 SING N N 34 
2YF C9  H18 SING N N 35 
2YF C8  H19 SING N N 36 
2YF C8  H20 SING N N 37 
2YF C7  H21 SING N N 38 
2YF C7  H22 SING N N 39 
# 
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 
2YF SMILES           ACDLabs              12.01 "O=C(NCCCCC(C(=O)O)N)C1N=CCCC1"                                                                                             
2YF InChI            InChI                1.03  "InChI=1S/C12H21N3O3/c13-9(12(17)18)5-1-3-8-15-11(16)10-6-2-4-7-14-10/h7,9-10H,1-6,8,13H2,(H,15,16)(H,17,18)/t9-,10+/m0/s1" 
2YF InChIKey         InChI                1.03  KRPZACZJBBRBIT-VHSXEESVSA-N                                                                                                 
2YF SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CCCCNC(=O)[C@H]1CCCC=N1)C(O)=O"                                                                                    
2YF SMILES           CACTVS               3.385 "N[CH](CCCCNC(=O)[CH]1CCCC=N1)C(O)=O"                                                                                       
2YF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CC=N[C@H](C1)C(=O)NCCCC[C@@H](C(=O)O)N"                                                                                  
2YF SMILES           "OpenEye OEToolkits" 1.7.6 "C1CC=NC(C1)C(=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 
2YF "SYSTEMATIC NAME" ACDLabs              12.01 "N~6~-[(2R)-2,3,4,5-tetrahydropyridin-2-ylcarbonyl]-L-lysine"                       
2YF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-6-[[(2R)-2,3,4,5-tetrahydropyridin-2-yl]carbonylamino]hexanoic 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 
2YF "Create component" 2014-04-14 RCSB 
2YF "Initial release"  2014-04-23 RCSB 
# 
