data_LYM
# 
_chem_comp.id                                    LYM 
_chem_comp.name                                  DEOXY-METHYL-LYSINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H16 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        144.215 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     LYM 
_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        4PAD 
_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 
LYM N   N   N 0 1 N N N 16.098 29.048 11.873 -1.763 -0.299 1.367  N   LYM 1  
LYM CA  CA  C 0 1 N N S 14.903 28.932 12.686 -0.308 -0.504 1.400  CA  LYM 2  
LYM C   C   C 0 1 N N N 15.103 28.201 13.997 0.252  0.082  2.669  C   LYM 3  
LYM O   O   O 0 1 N N N 15.285 27.100 14.164 -0.284 1.034  3.184  O   LYM 4  
LYM CB  CB  C 0 1 N N N 13.886 28.432 11.704 0.330  0.185  0.193  CB  LYM 5  
LYM CG  CG  C 0 1 N N N 12.293 28.666 12.164 -0.239 -0.410 -1.095 CG  LYM 6  
LYM CD  CD  C 0 1 N N N 11.579 28.408 11.025 0.399  0.279  -2.302 CD  LYM 7  
LYM CE  CE  C 0 1 N N N 10.037 28.691 11.435 -0.170 -0.316 -3.591 CE  LYM 8  
LYM NZ  NZ  N 0 1 N N N 9.378  28.783 10.339 0.442  0.346  -4.750 NZ  LYM 9  
LYM CM  CM  C 0 1 N N N 15.129 29.170 15.130 1.484  -0.517 3.297  CM  LYM 10 
LYM H   1HN H 0 1 N N N 15.963 29.540 10.989 -2.079 -0.612 0.461  H   LYM 11 
LYM H2  2HN H 0 1 N Y N 16.505 28.127 11.707 -1.916 0.696  1.400  H2  LYM 12 
LYM HA  HA  H 0 1 N N N 14.543 29.885 13.138 -0.090 -1.571 1.366  HA  LYM 13 
LYM HB2 1HB H 0 1 N N N 14.067 28.878 10.698 0.112  1.253  0.227  HB2 LYM 14 
LYM HB3 2HB H 0 1 N N N 14.067 27.356 11.473 1.409  0.034  0.217  HB3 LYM 15 
LYM HG2 1HG H 0 1 N N N 11.978 28.065 13.048 -0.021 -1.477 -1.129 HG2 LYM 16 
LYM HG3 2HG H 0 1 N N N 12.088 29.663 12.617 -1.319 -0.258 -1.119 HG3 LYM 17 
LYM HD2 1HD H 0 1 N N N 11.924 28.981 10.133 0.181  1.347  -2.268 HD2 LYM 18 
LYM HD3 2HD H 0 1 N N N 11.756 27.393 10.598 1.478  0.128  -2.278 HD3 LYM 19 
LYM HE2 1HE H 0 1 N N N 9.621  27.931 12.137 0.047  -1.383 -3.625 HE2 LYM 20 
LYM HE3 2HE H 0 1 N N N 9.913  29.577 12.099 -1.250 -0.164 -3.615 HE3 LYM 21 
LYM HZ1 1HZ H 0 1 N N N 8.407  28.961 10.597 0.039  -0.076 -5.572 HZ1 LYM 22 
LYM HZ2 2HZ H 0 1 N N N 9.491  27.971 9.730  0.130  1.305  -4.734 HZ2 LYM 23 
LYM HM1 1HM H 0 1 N N N 15.276 28.631 16.095 1.738  0.036  4.200  HM1 LYM 24 
LYM HM2 2HM H 0 1 N N N 15.892 29.967 14.977 1.291  -1.559 3.551  HM2 LYM 25 
LYM HM3 3HM H 0 1 N N N 14.219 29.814 15.147 2.314  -0.463 2.592  HM3 LYM 26 
# 
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 
LYM N  CA  SING N N 1  
LYM N  H   SING N N 2  
LYM N  H2  SING N N 3  
LYM CA C   SING N N 4  
LYM CA CB  SING N N 5  
LYM CA HA  SING N N 6  
LYM C  O   DOUB N N 7  
LYM C  CM  SING N N 8  
LYM CB CG  SING N N 9  
LYM CB HB2 SING N N 10 
LYM CB HB3 SING N N 11 
LYM CG CD  SING N N 12 
LYM CG HG2 SING N N 13 
LYM CG HG3 SING N N 14 
LYM CD CE  SING N N 15 
LYM CD HD2 SING N N 16 
LYM CD HD3 SING N N 17 
LYM CE NZ  SING N N 18 
LYM CE HE2 SING N N 19 
LYM CE HE3 SING N N 20 
LYM NZ HZ1 SING N N 21 
LYM NZ HZ2 SING N N 22 
LYM CM HM1 SING N N 23 
LYM CM HM2 SING N N 24 
LYM CM HM3 SING N N 25 
# 
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 
LYM SMILES           ACDLabs              10.04 "O=C(C)C(N)CCCCN"                                                    
LYM InChI            InChI                1.02b "InChI=1/C7H16N2O/c1-6(10)7(9)4-2-3-5-8/h7H,2-5,8-9H2,1H3/t7-/m0/s1" 
LYM InChIKey         InChI                1.02b FADKJNSSIWTVAI-ZETCQYMHBV                                            
LYM SMILES_CANONICAL CACTVS               3.341 "CC(=O)[C@@H](N)CCCCN"                                               
LYM SMILES           CACTVS               3.341 "CC(=O)[CH](N)CCCCN"                                                 
LYM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)[C@H](CCCCN)N"                                                
LYM SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)C(CCCCN)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 
LYM "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3,7-diaminoheptan-2-one" 
LYM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3,7-diaminoheptan-2-one" 
# 
