data_XX1
# 
_chem_comp.id                                    XX1 
_chem_comp.name                                  N~6~-7H-PURIN-6-YL-L-LYSINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H16 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-26 
_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                        264.284 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     XX1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
_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 
XX1 O   O   O 0 1 N N N Y N Y -19.366 -9.665  19.126 -6.733 -0.519 0.855  O   XX1 1  
XX1 C   C   C 0 1 N N N Y N Y -19.359 -8.821  18.221 -6.078 -0.385 -0.151 C   XX1 2  
XX1 CA  CA  C 0 1 N N S Y N N -20.618 -8.541  17.412 -4.855 0.495  -0.142 CA  XX1 3  
XX1 N   N   N 0 1 N N N Y Y N -20.305 -7.737  16.218 -4.929 1.425  0.992  N   XX1 4  
XX1 CB  CB  C 0 1 N N N N N N -21.418 -9.819  17.098 -3.602 -0.374 -0.009 CB  XX1 5  
XX1 CG  CG  C 0 1 N N N N N N -20.680 -11.058 16.554 -2.356 0.507  -0.125 CG  XX1 6  
XX1 CD  CD  C 0 1 N N N N N N -21.674 -12.035 15.913 -1.104 -0.362 0.008  CD  XX1 7  
XX1 CE  CE  C 0 1 N N N N N N -21.320 -13.525 16.001 0.142  0.518  -0.108 CE  XX1 8  
XX1 NZ  NZ  N 0 1 N N N N N N -20.624 -13.859 14.759 1.341  -0.313 0.020  NZ  XX1 9  
XX1 C6  C6  C 0 1 Y N N N N N -20.624 -15.055 14.076 2.598  0.267  -0.053 C6  XX1 10 
XX1 C5  C5  C 0 1 Y N N N N N -21.320 -16.221 14.435 3.751  -0.512 0.061  C5  XX1 11 
XX1 N7  N7  N 0 1 Y N N N N N -22.149 -16.603 15.431 4.013  -1.853 0.248  N7  XX1 12 
XX1 C8  C8  C 0 1 Y N N N N N -22.513 -17.898 15.228 5.357  -1.997 0.275  C8  XX1 13 
XX1 N1  N1  N 0 1 Y N N N N N -19.875 -15.114 12.939 2.732  1.577  -0.239 N1  XX1 14 
XX1 C2  C2  C 0 1 Y N N N N N -19.784 -16.224 12.173 3.926  2.137  -0.310 C2  XX1 15 
XX1 N3  N3  N 0 1 Y N N N N N -20.437 -17.349 12.502 5.039  1.446  -0.204 N3  XX1 16 
XX1 C4  C4  C 0 1 Y N N N N N -21.194 -17.337 13.622 5.002  0.122  -0.020 C4  XX1 17 
XX1 N9  N9  N 0 1 Y N N N N N -21.925 -18.359 14.101 5.935  -0.839 0.118  N9  XX1 18 
XX1 OXT OXT O 0 1 N Y N Y N Y -18.285 -8.092  17.919 -6.436 -1.025 -1.276 OXT XX1 19 
XX1 HXT HXT H 0 1 N Y N Y N Y -17.568 -8.329  18.496 -7.226 -1.582 -1.231 HXT XX1 20 
XX1 HA  HA  H 0 1 N N N Y N N -21.291 -7.936  18.037 -4.807 1.060  -1.073 HA  XX1 21 
XX1 H   1HN H 0 1 N N N Y Y N -20.234 -6.773  16.474 -4.974 0.925  1.867  H   XX1 22 
XX1 H2  2HN H 0 1 N Y N Y Y N -19.436 -8.043  15.829 -4.152 2.069  0.983  H2  XX1 23 
XX1 HB2 1HB H 0 1 N N N N N N -21.887 -10.129 18.043 -3.607 -0.871 0.961  HB2 XX1 24 
XX1 HB3 2HB H 0 1 N N N N N N -22.082 -9.521  16.273 -3.593 -1.122 -0.801 HB3 XX1 25 
XX1 HG2 1HG H 0 1 N N N N N N -19.949 -10.739 15.797 -2.352 1.004  -1.095 HG2 XX1 26 
XX1 HG3 2HG H 0 1 N N N N N N -20.169 -11.564 17.387 -2.365 1.255  0.667  HG3 XX1 27 
XX1 HD2 1HD H 0 1 N N N N N N -22.639 -11.899 16.423 -1.108 -0.859 0.978  HD2 XX1 28 
XX1 HD3 2HD H 0 1 N N N N N N -21.676 -11.794 14.840 -1.095 -1.111 -0.784 HD3 XX1 29 
XX1 HE2 1HE H 0 1 N N N N N N -20.672 -13.716 16.869 0.147  1.016  -1.078 HE2 XX1 30 
XX1 HE3 2HE H 0 1 N N N N N N -22.223 -14.141 16.128 0.133  1.267  0.684  HE3 XX1 31 
XX1 HZ  HNZ H 0 1 N N N N N N -20.999 -13.210 14.097 1.256  -1.270 0.156  HZ  XX1 32 
XX1 HN7 HN7 H 0 1 N N N N N N -22.446 -16.028 16.193 3.356  -2.560 0.343  HN7 XX1 33 
XX1 H8  H8  H 0 1 N N N N N N -23.170 -18.469 15.868 5.877  -2.934 0.408  H8  XX1 34 
XX1 HC2 H2  H 0 1 N N N N N N -19.175 -16.205 11.281 3.991  3.204  -0.462 HC2 XX1 35 
# 
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 
XX1 O   C   DOUB N N 1  
XX1 C   CA  SING N N 2  
XX1 C   OXT SING N N 3  
XX1 CA  N   SING N N 4  
XX1 CA  CB  SING N N 5  
XX1 CA  HA  SING N N 6  
XX1 N   H   SING N N 7  
XX1 N   H2  SING N N 8  
XX1 CB  CG  SING N N 9  
XX1 CB  HB2 SING N N 10 
XX1 CB  HB3 SING N N 11 
XX1 CG  CD  SING N N 12 
XX1 CG  HG2 SING N N 13 
XX1 CG  HG3 SING N N 14 
XX1 CD  CE  SING N N 15 
XX1 CD  HD2 SING N N 16 
XX1 CD  HD3 SING N N 17 
XX1 CE  NZ  SING N N 18 
XX1 CE  HE2 SING N N 19 
XX1 CE  HE3 SING N N 20 
XX1 NZ  C6  SING N N 21 
XX1 NZ  HZ  SING N N 22 
XX1 C6  N1  DOUB Y N 23 
XX1 C6  C5  SING Y N 24 
XX1 C5  C4  DOUB Y N 25 
XX1 C5  N7  SING Y N 26 
XX1 N7  C8  SING Y N 27 
XX1 N7  HN7 SING N N 28 
XX1 C8  N9  DOUB Y N 29 
XX1 C8  H8  SING N N 30 
XX1 N1  C2  SING Y N 31 
XX1 C2  N3  DOUB Y N 32 
XX1 C2  HC2 SING N N 33 
XX1 N3  C4  SING Y N 34 
XX1 C4  N9  SING Y N 35 
XX1 OXT HXT SING N N 36 
# 
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 
XX1 SMILES           ACDLabs              10.04 "O=C(O)C(N)CCCCNc1ncnc2ncnc12"                                                                                                   
XX1 SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCCCNc1ncnc2nc[nH]c12)C(O)=O"                                                                                           
XX1 SMILES           CACTVS               3.341 "N[CH](CCCCNc1ncnc2nc[nH]c12)C(O)=O"                                                                                             
XX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)ncnc2NCCCC[C@@H](C(=O)O)N"                                                                                         
XX1 SMILES           "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)ncnc2NCCCCC(C(=O)O)N"                                                                                              
XX1 InChI            InChI                1.03  "InChI=1S/C11H16N6O2/c12-7(11(18)19)3-1-2-4-13-9-8-10(15-5-14-8)17-6-16-9/h5-7H,1-4,12H2,(H,18,19)(H2,13,14,15,16,17)/t7-/m0/s1" 
XX1 InChIKey         InChI                1.03  YILGCMSDZVYLCZ-ZETCQYMHSA-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 
XX1 "SYSTEMATIC NAME" ACDLabs              10.04 N~6~-7H-purin-6-yl-L-lysine                        
XX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-(7H-purin-6-ylamino)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 
XX1 "Create component"  2007-04-26 RCSB 
XX1 "Modify descriptor" 2011-06-04 RCSB 
XX1 "Modify backbone"   2023-11-03 PDBE 
XX1 "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            XX1 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_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      ? 
# 
