data_6CL
# 
_chem_comp.id                                    6CL 
_chem_comp.name                                  6-CARBOXYLYSINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H15 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2005-08-08 
_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                        191.205 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     6CL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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 
6CL N   N   N 0 1 N N N -13.059 149.803 6.051  1.180  -1.596 1.102  N   6CL 1  
6CL CA  CA  C 0 1 N N S -13.191 151.256 6.006  0.051  -2.015 1.935  CA  6CL 2  
6CL CB  CB  C 0 1 N N N -11.810 151.888 5.850  0.251  -3.470 2.377  CB  6CL 3  
6CL CG  CG  C 0 1 N N N -11.666 153.220 6.564  0.321  -4.440 1.191  CG  6CL 4  
6CL CD  CD  C 0 1 N N N -11.028 154.269 5.667  0.546  -5.897 1.615  CD  6CL 5  
6CL CE  CE  C 0 1 N N R -11.884 155.524 5.582  0.546  -6.910 0.467  CE  6CL 6  
6CL CZ  CZ  C 0 1 N N N -11.129 156.658 4.918  1.669  -6.657 -0.517 CZ  6CL 7  
6CL OH1 OH1 O 0 1 N N N -9.910  156.782 5.160  1.510  -6.289 -1.674 OH1 6CL 8  
6CL OH2 OH2 O 0 1 N N N -11.755 157.423 4.156  2.894  -6.868 0.028  OH2 6CL 9  
6CL NZ  NZ  N 1 1 N N N -12.370 155.934 6.932  -0.759 -6.773 -0.254 NZ  6CL 10 
6CL C   C   C 0 1 N N N -14.081 151.689 4.843  0.001  -1.081 3.127  C   6CL 11 
6CL O   O   O 0 1 N N N -14.381 152.873 4.689  0.798  -0.185 3.368  O   6CL 12 
6CL OXT OXT O 0 1 N Y N ?       ?       ?      -1.082 -1.349 3.900  OXT 6CL 13 
6CL H2  HN2 H 0 1 N Y N -13.501 149.454 6.877  1.009  -1.431 0.135  H2  6CL 14 
6CL H   H   H 0 1 N N N -12.090 149.556 6.061  2.097  -1.690 1.479  H   6CL 15 
6CL HA  HA  H 0 1 N N N -13.656 151.592 6.945  -0.863 -1.908 1.341  HA  6CL 16 
6CL HB2 HB1 H 0 1 N N N -11.659 152.077 4.777  -0.584 -3.770 3.024  HB2 6CL 17 
6CL HB3 HB2 H 0 1 N N N -11.067 151.193 6.269  1.165  -3.551 2.977  HB3 6CL 18 
6CL HG2 HG1 H 0 1 N N N -11.017 153.074 7.440  -0.626 -4.391 0.639  HG2 6CL 19 
6CL HG3 HG2 H 0 1 N N N -12.664 153.571 6.864  1.104  -4.133 0.489  HG3 6CL 20 
6CL HD2 HD1 H 0 1 N N N -10.930 153.847 4.656  1.496  -5.956 2.162  HD2 6CL 21 
6CL HD3 HD2 H 0 1 N N N -10.044 154.538 6.080  -0.241 -6.162 2.333  HD3 6CL 22 
6CL HE  HE  H 0 1 N N N -12.760 155.288 4.960  0.562  -7.948 0.812  HE  6CL 23 
6CL HH2 HH2 H 0 1 N N N -11.163 158.082 3.812  3.654  -6.704 -0.570 HH2 6CL 24 
6CL HZ1 HZ1 H 0 1 N N N -12.998 155.240 7.285  -1.094 -7.689 -0.554 HZ1 6CL 25 
6CL HZ2 HZ2 H 0 1 N N N -12.846 156.811 6.863  -0.646 -6.180 -1.077 HZ2 6CL 26 
6CL HZ3 HZ3 H 0 1 N N N -11.592 156.026 7.553  -1.458 -6.353 0.359  HZ3 6CL 27 
6CL HXT HXT H 0 1 N Y N -0.554  0.269   -0.723 -1.143 -0.741 4.668  HXT 6CL 28 
# 
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 
6CL N   CA  SING N N 1  
6CL N   H2  SING N N 2  
6CL N   H   SING N N 3  
6CL CA  CB  SING N N 4  
6CL CA  C   SING N N 5  
6CL CA  HA  SING N N 6  
6CL CB  CG  SING N N 7  
6CL CB  HB2 SING N N 8  
6CL CB  HB3 SING N N 9  
6CL CG  CD  SING N N 10 
6CL CG  HG2 SING N N 11 
6CL CG  HG3 SING N N 12 
6CL CD  CE  SING N N 13 
6CL CD  HD2 SING N N 14 
6CL CD  HD3 SING N N 15 
6CL CE  CZ  SING N N 16 
6CL CE  NZ  SING N N 17 
6CL CE  HE  SING N N 18 
6CL CZ  OH1 DOUB N N 19 
6CL CZ  OH2 SING N N 20 
6CL OH2 HH2 SING N N 21 
6CL NZ  HZ1 SING N N 22 
6CL NZ  HZ2 SING N N 23 
6CL NZ  HZ3 SING N N 24 
6CL C   O   DOUB N N 25 
6CL C   OXT SING N N 26 
6CL OXT HXT SING N N 27 
# 
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 
6CL SMILES           ACDLabs              10.04 "O=C(O)C(CCCC(N)C(=O)O)[NH3+]"                                                                                                  
6CL InChI            InChI                1.02b "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p+1/t4-,5+/fC7H15N2O4/h8,10,12H/q+1/m1/s1" 
6CL InChIKey         InChI                1.02b GMKMEZVLHJARHF-IRPXTQBLDW                                                                                                       
6CL SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCC[C@@H]([NH3+])C(O)=O)C(O)=O"                                                                                        
6CL SMILES           CACTVS               3.341 "N[CH](CCC[CH]([NH3+])C(O)=O)C(O)=O"                                                                                            
6CL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@H](C(=O)O)[NH3+])C[C@@H](C(=O)O)N"                                                                                       
6CL SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)O)[NH3+])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 
6CL "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,5S)-5-amino-1,5-dicarboxypentan-1-aminium"                
6CL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,6S)-6-amino-1,7-dihydroxy-1,7-dioxo-heptan-2-yl]azanium" 
# 
