data_KCX
# 
_chem_comp.id                                    KCX 
_chem_comp.name                                  "LYSINE NZ-CARBOXYLIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H14 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                     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                        190.197 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     KCX 
_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 
KCX N   N   N 0 1 N N N 28.297 43.219 28.304 1.762  -0.247 2.847  N   KCX 1  
KCX CA  CA  C 0 1 N N S 28.033 43.246 29.739 0.438  0.389  2.870  CA  KCX 2  
KCX CB  CB  C 0 1 N N N 28.898 42.210 30.463 -0.376 -0.084 1.665  CB  KCX 3  
KCX CG  CG  C 0 1 N N N 30.392 42.529 30.442 0.351  0.298  0.375  CG  KCX 4  
KCX CD  CD  C 0 1 N N N 31.247 41.414 31.032 -0.464 -0.175 -0.829 CD  KCX 5  
KCX CE  CE  C 0 1 N N N 31.119 41.272 32.558 0.263  0.207  -2.120 CE  KCX 6  
KCX NZ  NZ  N 0 1 N N N 31.474 42.493 33.271 -0.517 -0.245 -3.273 NZ  KCX 7  
KCX C   C   C 0 1 N N N 28.255 44.585 30.407 -0.278 0.012  4.141  C   KCX 8  
KCX O   O   O 0 1 N N N 29.057 45.407 29.944 -0.056 -1.053 4.666  O   KCX 9  
KCX CX  CX  C 0 1 N N N 32.717 42.877 33.540 -0.067 -0.016 -4.523 CX  KCX 10 
KCX OXT OXT O 0 1 N Y N 27.523 44.799 31.496 -1.162 0.860  4.690  OXT KCX 11 
KCX OQ1 OX1 O 0 1 N N N 33.696 42.103 33.423 0.985  0.565  -4.693 OQ1 KCX 12 
KCX OQ2 OX2 O 0 1 N N N 32.933 44.005 33.974 -0.784 -0.433 -5.584 OQ2 KCX 13 
KCX H   1HN H 0 1 N N N 28.147 42.316 27.853 1.605  -1.243 2.889  H   KCX 14 
KCX HN2 2HN H 0 1 N N N 29.241 43.554 28.113 2.161  -0.054 1.940  HN2 KCX 15 
KCX HA  HA  H 0 1 N N N 26.945 43.014 29.823 0.556  1.472  2.827  HA  KCX 16 
KCX HB2 1HB H 0 1 N N N 28.542 42.064 31.509 -0.493 -1.167 1.709  HB2 KCX 17 
KCX HB3 2HB H 0 1 N N N 28.709 41.188 30.057 -1.358 0.388  1.682  HB3 KCX 18 
KCX HG2 1HG H 0 1 N N N 30.729 42.786 29.411 0.468  1.381  0.331  HG2 KCX 19 
KCX HG3 2HG H 0 1 N N N 30.598 43.500 30.949 1.333  -0.174 0.358  HG3 KCX 20 
KCX HD2 1HD H 0 1 N N N 31.028 40.443 30.528 -0.581 -1.257 -0.786 HD2 KCX 21 
KCX HD3 2HD H 0 1 N N N 32.315 41.541 30.738 -1.446 0.297  -0.812 HD3 KCX 22 
KCX HE2 1HE H 0 1 N N N 30.097 40.926 32.842 0.380  1.290  -2.163 HE2 KCX 23 
KCX HE3 2HE H 0 1 N N N 31.713 40.405 32.929 1.245  -0.265 -2.137 HE3 KCX 24 
KCX HZ  1HZ H 0 1 N N N 30.776 43.150 33.619 -1.357 -0.710 -3.138 HZ  KCX 25 
KCX HXT HXT H 0 1 N Y N 27.662 45.639 31.915 -1.621 0.618  5.505  HXT KCX 26 
KCX HQ2 HX2 H 0 1 N N N 33.821 44.279 34.166 -0.462 -0.269 -6.480 HQ2 KCX 27 
# 
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 
KCX N   CA  SING N N 1  
KCX N   H   SING N N 2  
KCX N   HN2 SING N N 3  
KCX CA  CB  SING N N 4  
KCX CA  C   SING N N 5  
KCX CA  HA  SING N N 6  
KCX CB  CG  SING N N 7  
KCX CB  HB2 SING N N 8  
KCX CB  HB3 SING N N 9  
KCX CG  CD  SING N N 10 
KCX CG  HG2 SING N N 11 
KCX CG  HG3 SING N N 12 
KCX CD  CE  SING N N 13 
KCX CD  HD2 SING N N 14 
KCX CD  HD3 SING N N 15 
KCX CE  NZ  SING N N 16 
KCX CE  HE2 SING N N 17 
KCX CE  HE3 SING N N 18 
KCX NZ  CX  SING N N 19 
KCX NZ  HZ  SING N N 20 
KCX C   O   DOUB N N 21 
KCX C   OXT SING N N 22 
KCX CX  OQ1 DOUB N N 23 
KCX CX  OQ2 SING N N 24 
KCX OXT HXT SING N N 25 
KCX OQ2 HQ2 SING N N 26 
# 
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 
KCX SMILES           ACDLabs              10.04 "O=C(O)C(N)CCCCNC(=O)O"                                                                                 
KCX InChI            InChI                1.02b "InChI=1/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1/f/h10,12H" 
KCX InChIKey         InChI                1.02b PWIKLEYMFKCERQ-DLWHEILQDE                                                                               
KCX SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCCCNC(O)=O)C(O)=O"                                                                            
KCX SMILES           CACTVS               3.341 "N[CH](CCCCNC(O)=O)C(O)=O"                                                                              
KCX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCNC(=O)O)C[C@@H](C(=O)O)N"                                                                          
KCX SMILES           "OpenEye OEToolkits" 1.5.0 "C(CCNC(=O)O)CC(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 
KCX "SYSTEMATIC NAME" ACDLabs              10.04 N~6~-carboxy-L-lysine                        
KCX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-(carboxyamino)hexanoic acid" 
# 
