data_LYJ
# 
_chem_comp.id                                    LYJ 
_chem_comp.name                                  "(2S)-2,6-diaminohexan-1-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H16 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-18 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        132.204 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LYJ 
_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        4D8I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
LYJ C    C    C 0 1 N N N Y N Y 4.622  -11.393 16.622 -2.841 -0.751 0.208  C    LYJ 1  
LYJ N    N    N 0 1 N N N Y Y N 5.745  -11.052 14.365 -1.762 1.442  0.362  N    LYJ 2  
LYJ O    O    O 0 1 N N N Y N Y 4.204  -12.406 17.494 -4.042 -0.202 -0.335 O    LYJ 3  
LYJ CA   CA   C 0 1 N N S Y N N 5.357  -11.991 15.439 -1.647 0.101  -0.227 CA   LYJ 4  
LYJ CB   CB   C 0 1 N N N N N N 6.604  -12.623 16.066 -0.350 -0.555 0.250  CB   LYJ 5  
LYJ CD   CD   C 0 1 N N N N N N 8.513  -14.174 15.618 2.144  -0.428 0.186  CD   LYJ 6  
LYJ CE   CE   C 0 1 N N N N N N 9.397  -14.725 14.510 3.342  0.356  -0.355 CE   LYJ 7  
LYJ CG   CG   C 0 1 N N N N N N 7.338  -13.413 15.009 0.847  0.229  -0.291 CG   LYJ 8  
LYJ NZ   NZ   N 0 1 N N N N N N 10.261 -15.786 14.965 4.587  -0.275 0.103  NZ   LYJ 9  
LYJ H1   H    H 0 1 N N N Y N Y 5.294  -10.707 17.158 -2.904 -0.759 1.297  H    LYJ 10 
LYJ H3   HA   H 0 1 N Y N Y N Y 3.743  -10.839 16.261 -2.711 -1.771 -0.155 HA   LYJ 11 
LYJ H    HN   H 0 1 N N N Y Y N 6.220  -11.551 13.641 -1.775 1.394  1.370  HN   LYJ 12 
LYJ H2   HNA  H 0 1 N Y N Y Y N 4.926  -10.619 13.989 -1.020 2.044  0.038  HNA  LYJ 13 
LYJ HO   HO   H 0 1 N N N Y N Y 3.745  -12.021 18.231 -4.841 -0.693 -0.099 HO   LYJ 14 
LYJ HA   HAA  H 0 1 N N N Y N N 4.739  -12.793 15.010 -1.635 0.182  -1.314 HAA  LYJ 15 
LYJ HB   HB   H 0 1 N N N N N N 7.261  -11.833 16.458 -0.322 -0.556 1.339  HB   LYJ 16 
LYJ HBA  HBA  H 0 1 N N N N N N 6.306  -13.292 16.886 -0.307 -1.582 -0.115 HBA  LYJ 17 
LYJ HD   HD   H 0 1 N N N N N N 8.133  -15.005 16.230 2.187  -1.454 -0.179 HD   LYJ 18 
LYJ HDA  HDA  H 0 1 N N N N N N 9.101  -13.493 16.250 2.172  -0.428 1.275  HDA  LYJ 19 
LYJ HE   HE   H 0 1 N N N N N N 8.754  -15.114 13.707 3.314  0.356  -1.445 HE   LYJ 20 
LYJ HEA  HEA  H 0 1 N N N N N N 10.020 -13.908 14.117 3.299  1.382  0.010  HEA  LYJ 21 
LYJ HG   HG   H 0 1 N N N N N N 6.643  -14.131 14.548 0.819  0.229  -1.381 HG   LYJ 22 
LYJ HGA  HGA  H 0 1 N N N N N N 7.715  -12.723 14.240 0.804  1.255  0.074  HGA  LYJ 23 
LYJ HNZ  HNZ  H 0 1 N N N N N N 10.819 -16.112 14.202 5.393  0.225  -0.241 HNZ  LYJ 24 
LYJ HNZA HNZA H 0 0 N N N N N N 10.857 -15.442 15.691 4.608  -0.345 1.109  HNZA LYJ 25 
# 
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 
LYJ CA C    SING N N 1  
LYJ C  O    SING N N 2  
LYJ C  H1   SING N N 3  
LYJ C  H3   SING N N 4  
LYJ N  CA   SING N N 5  
LYJ N  H    SING N N 6  
LYJ N  H2   SING N N 7  
LYJ O  HO   SING N N 8  
LYJ CA CB   SING N N 9  
LYJ CA HA   SING N N 10 
LYJ CG CB   SING N N 11 
LYJ CB HB   SING N N 12 
LYJ CB HBA  SING N N 13 
LYJ CE CD   SING N N 14 
LYJ CG CD   SING N N 15 
LYJ CD HD   SING N N 16 
LYJ CD HDA  SING N N 17 
LYJ CE NZ   SING N N 18 
LYJ CE HE   SING N N 19 
LYJ CE HEA  SING N N 20 
LYJ CG HG   SING N N 21 
LYJ CG HGA  SING N N 22 
LYJ NZ HNZ  SING N N 23 
LYJ NZ HNZA SING N N 24 
# 
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 
LYJ SMILES           ACDLabs              12.01 "OCC(N)CCCCN"                                                    
LYJ InChI            InChI                1.03  "InChI=1S/C6H16N2O/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2/t6-/m0/s1" 
LYJ InChIKey         InChI                1.03  LTGPFZWZZNUIIK-LURJTMIESA-N                                      
LYJ SMILES_CANONICAL CACTVS               3.370 "NCCCC[C@H](N)CO"                                                
LYJ SMILES           CACTVS               3.370 "NCCCC[CH](N)CO"                                                 
LYJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCN)C[C@@H](CO)N"                                             
LYJ SMILES           "OpenEye OEToolkits" 1.7.6 "C(CCN)CC(CO)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 
LYJ "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2,6-diaminohexan-1-ol"     
LYJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2,6-bis(azanyl)hexan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LYJ "Create component" 2012-01-18 RCSB 
LYJ "Modify backbone"  2023-11-03 PDBE 
LYJ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            LYJ 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               Deoxidation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
