data_LYU
# 
_chem_comp.id                                    LYU 
_chem_comp.name                                  "N~6~-(4-methylpentyl)-L-lysine" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C12 H26 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-23 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        230.347 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LYU 
_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        3R13 
_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 
LYU N      N      N 0 1 N N N 0.522  22.023 54.346 4.704  1.741  0.013  N      LYU 1  
LYU CA     CA     C 0 1 N N S 1.566  21.543 55.252 4.601  0.337  0.432  CA     LYU 2  
LYU CB     CB     C 0 1 N N N 2.669  22.611 55.313 3.344  -0.286 -0.178 CB     LYU 3  
LYU CG     CG     C 0 1 N N N 3.735  22.374 56.418 2.103  0.401  0.398  CG     LYU 4  
LYU CD     CD     C 0 1 N N N 4.971  23.259 56.289 0.846  -0.222 -0.212 CD     LYU 5  
LYU CE     CE     C 0 1 N N N 5.782  23.286 57.594 -0.394 0.465  0.363  CE     LYU 6  
LYU NZ     NZ     N 0 1 N N N 6.930  24.158 57.542 -1.601 -0.134 -0.222 NZ     LYU 7  
LYU "C1'"  "C1'"  C 0 1 N N N 7.720  24.558 58.691 -2.814 0.502  0.308  "C1'"  LYU 8  
LYU "C2'"  "C2'"  C 0 1 N N N 7.575  23.631 59.906 -4.048 -0.146 -0.323 "C2'"  LYU 9  
LYU "C3'"  "C3'"  C 0 1 N N N 8.883  23.021 60.372 -5.312 0.516  0.229  "C3'"  LYU 10 
LYU "C4'"  "C4'"  C 0 1 N N N 8.762  22.517 61.808 -6.545 -0.132 -0.403 "C4'"  LYU 11 
LYU "C5'"  "C5'"  C 0 1 N N N 9.623  23.315 62.798 -6.632 -1.596 0.034  "C5'"  LYU 12 
LYU "C6'"  "C6'"  C 0 1 N N N 9.150  21.050 61.846 -7.802 0.612  0.054  "C6'"  LYU 13 
LYU C      C      C 0 1 N N N 0.936  21.334 56.599 5.816  -0.419 -0.040 C      LYU 14 
LYU O      O      O 0 1 N N N 0.073  22.110 56.981 6.489  0.021  -0.942 O      LYU 15 
LYU HN     HN     H 0 1 N N N -0.209 21.343 54.289 5.491  2.193  0.454  HN     LYU 16 
LYU H2     HNA    H 0 1 N Y N 0.150  22.884 54.693 4.761  1.815  -0.992 H2     LYU 17 
LYU HA     HA     H 0 1 N N N 2.011  20.596 54.912 4.541  0.286  1.519  HA     LYU 18 
LYU HB     HB     H 0 1 N N N 3.186  22.617 54.342 3.362  -0.156 -1.260 HB     LYU 19 
LYU HBA    HBA    H 0 1 N N N 2.188  23.580 55.511 3.313  -1.349 0.060  HBA    LYU 20 
LYU HG     HG     H 0 1 N N N 3.267  22.584 57.391 2.085  0.271  1.480  HG     LYU 21 
LYU HGA    HGA    H 0 1 N N N 4.061  21.325 56.356 2.134  1.464  0.160  HGA    LYU 22 
LYU HD     HD     H 0 1 N N N 5.608  22.864 55.484 0.864  -0.092 -1.294 HD     LYU 23 
LYU HDA    HDA    H 0 1 N N N 4.650  24.284 56.049 0.816  -1.286 0.025  HDA    LYU 24 
LYU HE     HE     H 0 1 N N N 5.121  23.638 58.400 -0.412 0.334  1.445  HE     LYU 25 
LYU HEA    HEA    H 0 1 N N N 6.137  22.265 57.798 -0.364 1.528  0.126  HEA    LYU 26 
LYU HNZ    HNZ    H 0 1 N N N 7.577  23.688 56.942 -1.577 -0.083 -1.230 HNZ    LYU 27 
LYU "H1'"  "H1'"  H 0 1 N N N 8.778  24.560 58.391 -2.849 0.372  1.390  "H1'"  LYU 28 
LYU "H1'A" "H1'A" H 0 0 N N N 7.395  25.565 58.992 -2.801 1.566  0.070  "H1'A" LYU 29 
LYU "H2'"  "H2'"  H 0 1 N N N 7.159  24.221 60.736 -4.013 -0.016 -1.405 "H2'"  LYU 30 
LYU "H2'A" "H2'A" H 0 0 N N N 6.896  22.811 59.629 -4.062 -1.209 -0.086 "H2'A" LYU 31 
LYU "H3'"  "H3'"  H 0 1 N N N 9.140  22.177 59.715 -5.347 0.387  1.311  "H3'"  LYU 32 
LYU "H3'A" "H3'A" H 0 0 N N N 9.673  23.785 60.325 -5.298 1.580  -0.009 "H3'A" LYU 33 
LYU "H4'"  "H4'"  H 0 1 N N N 7.717  22.653 62.124 -6.467 -0.080 -1.488 "H4'"  LYU 34 
LYU "H5'"  "H5'"  H 0 1 N N N 9.493  22.906 63.811 -7.511 -2.057 -0.417 "H5'"  LYU 35 
LYU "H5'A" "H5'A" H 0 0 N N N 10.681 23.241 62.506 -5.736 -2.125 -0.292 "H5'A" LYU 36 
LYU "H5'B" "H5'B" H 0 0 N N N 9.312  24.370 62.787 -6.710 -1.647 1.120  "H5'B" LYU 37 
LYU "H6'"  "H6'"  H 0 1 N N N 9.067  20.675 62.877 -7.740 1.655  -0.257 "H6'"  LYU 38 
LYU "H6'A" "H6'A" H 0 0 N N N 8.478  20.476 61.192 -8.681 0.150  -0.396 "H6'A" LYU 39 
LYU "H6'B" "H6'B" H 0 0 N N N 10.187 20.936 61.497 -7.880 0.560  1.140  "H6'B" LYU 40 
LYU OXT    O2     O 0 1 N Y N 1.341  20.239 57.425 6.151  -1.582 0.541  OXT    LYU 41 
LYU HXT    H26    H 0 1 N Y N 0.846  20.254 58.236 6.938  -2.030 0.205  HXT    LYU 42 
# 
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 
LYU N     CA     SING N N 1  
LYU N     HN     SING N N 2  
LYU N     H2     SING N N 3  
LYU CA    CB     SING N N 4  
LYU CA    C      SING N N 5  
LYU CA    HA     SING N N 6  
LYU CB    CG     SING N N 7  
LYU CB    HB     SING N N 8  
LYU CB    HBA    SING N N 9  
LYU CG    HG     SING N N 10 
LYU CG    HGA    SING N N 11 
LYU CD    CG     SING N N 12 
LYU CD    CE     SING N N 13 
LYU CD    HD     SING N N 14 
LYU CD    HDA    SING N N 15 
LYU CE    HE     SING N N 16 
LYU CE    HEA    SING N N 17 
LYU NZ    CE     SING N N 18 
LYU NZ    "C1'"  SING N N 19 
LYU NZ    HNZ    SING N N 20 
LYU "C1'" "C2'"  SING N N 21 
LYU "C1'" "H1'"  SING N N 22 
LYU "C1'" "H1'A" SING N N 23 
LYU "C2'" "C3'"  SING N N 24 
LYU "C2'" "H2'"  SING N N 25 
LYU "C2'" "H2'A" SING N N 26 
LYU "C3'" "C4'"  SING N N 27 
LYU "C3'" "H3'"  SING N N 28 
LYU "C3'" "H3'A" SING N N 29 
LYU "C4'" "C6'"  SING N N 30 
LYU "C4'" "C5'"  SING N N 31 
LYU "C4'" "H4'"  SING N N 32 
LYU "C5'" "H5'"  SING N N 33 
LYU "C5'" "H5'A" SING N N 34 
LYU "C5'" "H5'B" SING N N 35 
LYU "C6'" "H6'"  SING N N 36 
LYU "C6'" "H6'A" SING N N 37 
LYU "C6'" "H6'B" SING N N 38 
LYU C     O      DOUB N N 39 
LYU C     OXT    SING N N 40 
LYU OXT   HXT    SING N N 41 
# 
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 
LYU SMILES           ACDLabs              12.01 "O=C(O)C(N)CCCCNCCCC(C)C"                                                                                    
LYU SMILES_CANONICAL CACTVS               3.370 "CC(C)CCCNCCCC[C@H](N)C(O)=O"                                                                                
LYU SMILES           CACTVS               3.370 "CC(C)CCCNCCCC[CH](N)C(O)=O"                                                                                 
LYU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)CCCNCCCC[C@@H](C(=O)O)N"                                                                               
LYU SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)CCCNCCCCC(C(=O)O)N"                                                                                    
LYU InChI            InChI                1.03  "InChI=1S/C12H26N2O2/c1-10(2)6-5-9-14-8-4-3-7-11(13)12(15)16/h10-11,14H,3-9,13H2,1-2H3,(H,15,16)/t11-/m0/s1" 
LYU InChIKey         InChI                1.03  VVVHWGMAVAYORR-NSHDSACASA-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 
LYU "SYSTEMATIC NAME" ACDLabs              12.01 "N~6~-(4-methylpentyl)-L-lysine"                     
LYU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-6-(4-methylpentylamino)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 
LYU "Create component"  2011-03-23 RCSB 
LYU "Modify descriptor" 2011-06-04 RCSB 
# 
