data_9UF
#

_chem_comp.id                                   9UF
_chem_comp.name                                 "N6-{[(6-aminopyridin-3-yl)methoxy]carbonyl}-L-lysine"
_chem_comp.type                                 "peptide linking"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C13 H20 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-02
_chem_comp.pdbx_modified_date                   2019-04-12
_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                       296.322
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9UF
_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       6AB0
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
9UF  C15  C1   C  0  1  Y  N  N  263.412  38.599  140.226  -4.749   0.441   0.075  C15  9UF   1  
9UF  C20  C2   C  0  1  Y  N  N  263.761  39.371  137.961  -6.470  -0.421  -1.329  C20  9UF   2  
9UF  C21  C3   C  0  1  Y  N  N  263.732  38.337  138.896  -5.321   0.336  -1.186  C21  9UF   3  
9UF  C    C4   C  0  1  N  N  N  256.860  42.208  145.866   7.326  -0.879   0.016  C    9UF   4  
9UF  CA   C5   C  0  1  N  N  S  257.669  40.894  145.947   6.245   0.165   0.121  CA   9UF   5  
9UF  CB   C6   C  0  1  N  N  N  256.894  39.665  145.427   4.877  -0.498  -0.047  CB   9UF   6  
9UF  CG   C7   C  0  1  N  N  N  257.887  38.613  144.917   3.776   0.539   0.184  CG   9UF   7  
9UF  CD   C8   C  0  1  N  N  N  257.681  38.311  143.424   2.407  -0.125   0.015  CD   9UF   8  
9UF  CE   C9   C  0  1  N  N  N  258.756  37.417  142.774   1.306   0.912   0.246  CE   9UF   9  
9UF  C11  C10  C  0  1  N  N  N  261.153  37.279  142.240  -1.129   1.003   0.242  C11  9UF  10  
9UF  C14  C11  C  0  1  N  N  N  263.366  37.458  141.272  -3.501   1.261   0.278  C14  9UF  11  
9UF  C16  C12  C  0  1  Y  N  N  263.123  39.923  140.579  -5.338  -0.209   1.141  C16  9UF  12  
9UF  C18  C13  C  0  1  Y  N  N  263.474  40.669  138.376  -7.004  -1.058  -0.213  C18  9UF  13  
9UF  N    N1   N  0  1  N  N  N  258.119  40.668  147.323   6.434   1.173  -0.931  N    9UF  14  
9UF  NZ   N2   N  0  1  N  N  N  259.982  38.103  142.448  -0.004   0.277   0.084  NZ   9UF  15  
9UF  N17  N3   N  0  1  Y  N  N  263.156  40.920  139.664  -6.431  -0.929   0.974  N17  9UF  16  
9UF  N19  N4   N  0  1  N  N  N  263.492  41.747  137.449  -8.158  -1.822  -0.342  N19  9UF  17  
9UF  OXT  O1   O  0  1  N  Y  N  257.266  43.296  146.572   7.612  -1.659   1.071  OXT  9UF  18  
9UF  O    O2   O  0  1  N  N  N  255.748  42.284  145.082   7.937  -1.015  -1.018  O    9UF  19  
9UF  O12  O3   O  0  1  N  N  N  260.996  36.088  142.048  -1.056   2.184   0.518  O12  9UF  20  
9UF  O13  O4   O  0  1  N  N  N  262.466  37.813  142.291  -2.333   0.419   0.094  O13  9UF  21  
9UF  H20  H1   H  0  1  N  N  N  264.003  39.168  136.928  -6.938  -0.528  -2.296  H20  9UF  22  
9UF  H21  H2   H  0  1  N  N  N  263.959  37.327  138.587  -4.880   0.836  -2.036  H21  9UF  23  
9UF  HA   H3   H  0  1  N  N  N  258.557  41.016  145.309   6.299   0.646   1.098  HA   9UF  24  
9UF  HB2  H4   H  0  1  N  N  N  256.230  39.971  144.605   4.791  -0.902  -1.056  HB2  9UF  25  
9UF  HB3  H5   H  0  1  N  N  N  256.294  39.237  146.244   4.773  -1.306   0.677  HB3  9UF  26  
9UF  HG2  H6   H  0  1  N  N  N  257.748  37.685  145.491   3.862   0.942   1.192  HG2  9UF  27  
9UF  HG3  H7   H  0  1  N  N  N  258.910  38.987  145.067   3.880   1.346  -0.541  HG3  9UF  28  
9UF  HD2  H8   H  0  1  N  N  N  257.664  39.269  142.883   2.321  -0.528  -0.994  HD2  9UF  29  
9UF  HD3  H9   H  0  1  N  N  N  256.709  37.809  143.311   2.303  -0.932   0.739  HD3  9UF  30  
9UF  HE2  H10  H  0  1  N  N  N  258.340  36.997  141.847   1.393   1.316   1.255  HE2  9UF  31  
9UF  HE3  H11  H  0  1  N  N  N  258.993  36.601  143.472   1.410   1.720  -0.479  HE3  9UF  32  
9UF  H14  H12  H  0  1  N  N  N  263.030  36.528  140.790  -3.480   2.076  -0.445  H14  9UF  33  
9UF  H13  H13  H  0  1  N  N  N  264.368  37.308  141.700  -3.497   1.672   1.288  H13  9UF  34  
9UF  H16  H14  H  0  1  N  N  N  262.868  40.153  141.603  -4.898  -0.127   2.124  H16  9UF  35  
9UF  H    H15  H  0  1  N  N  N  258.619  41.471  147.647   6.389   0.752  -1.847  H    9UF  36  
9UF  H2   H16  H  0  1  N  Y  N  257.326  40.510  147.911   5.760   1.919  -0.842  H2   9UF  37  
9UF  HZ   H18  H  0  1  N  N  N  260.021  39.099  142.370  -0.062  -0.666  -0.136  HZ   9UF  38  
9UF  H19  H19  H  0  1  N  N  N  263.249  42.596  137.919  -8.587  -1.910  -1.208  H19  9UF  39  
9UF  H18  H20  H  0  1  N  N  N  264.408  41.834  137.057  -8.533  -2.267   0.433  H18  9UF  40  
9UF  HXT  H21  H  0  1  N  Y  N  256.672  44.019  146.410   8.313  -2.314   0.955  HXT  9UF  41  
#   #
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
9UF  N19  C18  SING  N  N   1  
9UF  C20  C18  DOUB  Y  N   2  
9UF  C20  C21  SING  Y  N   3  
9UF  C18  N17  SING  Y  N   4  
9UF  C21  C15  DOUB  Y  N   5  
9UF  N17  C16  DOUB  Y  N   6  
9UF  C15  C16  SING  Y  N   7  
9UF  C15  C14  SING  N  N   8  
9UF  C14  O13  SING  N  N   9  
9UF  O12  C11  DOUB  N  N  10  
9UF  C11  O13  SING  N  N  11  
9UF  C11  NZ   SING  N  N  12  
9UF  NZ   CE   SING  N  N  13  
9UF  CE   CD   SING  N  N  14  
9UF  CD   CG   SING  N  N  15  
9UF  CG   CB   SING  N  N  16  
9UF  O    C    DOUB  N  N  17  
9UF  CB   CA   SING  N  N  18  
9UF  C    CA   SING  N  N  19  
9UF  C    OXT  SING  N  N  20  
9UF  CA   N    SING  N  N  21  
9UF  C20  H20  SING  N  N  22  
9UF  C21  H21  SING  N  N  23  
9UF  CA   HA   SING  N  N  24  
9UF  CB   HB2  SING  N  N  25  
9UF  CB   HB3  SING  N  N  26  
9UF  CG   HG2  SING  N  N  27  
9UF  CG   HG3  SING  N  N  28  
9UF  CD   HD2  SING  N  N  29  
9UF  CD   HD3  SING  N  N  30  
9UF  CE   HE2  SING  N  N  31  
9UF  CE   HE3  SING  N  N  32  
9UF  C14  H14  SING  N  N  33  
9UF  C14  H13  SING  N  N  34  
9UF  C16  H16  SING  N  N  35  
9UF  N    H    SING  N  N  36  
9UF  N    H2   SING  N  N  37  
9UF  NZ   HZ   SING  N  N  38  
9UF  N19  H19  SING  N  N  39  
9UF  N19  H18  SING  N  N  40  
9UF  OXT  HXT  SING  N  N  41  
#   #
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
9UF  SMILES            ACDLabs               12.01  "c1(cnc(cc1)N)COC(NCCCCC(C(O)=O)N)=O"  
9UF  InChI             InChI                 1.03   "InChI=1S/C13H20N4O4/c14-10(12(18)19)3-1-2-6-16-13(20)21-8-9-4-5-11(15)17-7-9/h4-5,7,10H,1-3,6,8,14H2,(H2,15,17)(H,16,20)(H,18,19)/t10-/m0/s1"  
9UF  InChIKey          InChI                 1.03   BRYLMTIKKYDVII-JTQLQIEISA-N  
9UF  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H](CCCCNC(=O)OCc1ccc(N)nc1)C(O)=O"  
9UF  SMILES            CACTVS                3.385  "N[CH](CCCCNC(=O)OCc1ccc(N)nc1)C(O)=O"  
9UF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ncc1COC(=O)NCCCC[C@@H](C(=O)O)N)N"  
9UF  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ncc1COC(=O)NCCCCC(C(=O)O)N)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
9UF  "SYSTEMATIC NAME"  ACDLabs               12.01  "N~6~-{[(6-aminopyridin-3-yl)methoxy]carbonyl}-L-lysine"  
9UF  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{S})-2-azanyl-6-[(6-azanylpyridin-3-yl)methoxycarbonylamino]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
9UF  "Create component"  2018-08-02  PDBJ  
9UF  "Initial release"   2019-04-17  RCSB  
##
