data_9VF
#

_chem_comp.id                                   9VF
_chem_comp.name                                 "(2S)-2-azanyl-6-(trimethylsilylmethoxycarbonylamino)hexanoic acid"
_chem_comp.type                                 "peptide linking"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C11 H24 N2 O4 Si"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-16
_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                       276.405
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9VF
_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       6ABK
_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
9VF  CE   C1   C   0  1  N  N  N  125.390  32.498  14.320  -0.214   0.337   0.488  CE   9VF   1  
9VF  CB   C2   C   0  1  N  N  N  122.995  33.264  17.406  -3.990   0.270  -0.260  CB   9VF   2  
9VF  C1   C3   C   0  1  N  N  N  130.606  33.484  10.712   5.183  -0.689  -2.035  C1   9VF   3  
9VF  C3   C4   C   0  1  N  N  N  129.189  31.111  11.448   3.940  -1.700   0.551  C3   9VF   4  
9VF  C4   C5   C   0  1  N  N  N  128.012  34.175  11.853   6.810  -0.690   0.536  C4   9VF   5  
9VF  C5   C6   C   0  1  N  N  N  129.963  32.776  13.812   4.506   1.268   0.194  C5   9VF   6  
9VF  C7   C7   C   0  1  N  N  N  127.684  31.857  14.342   2.157   0.855   0.267  C7   9VF   7  
9VF  CG   C8   C   0  1  N  N  N  125.045  32.751  15.784  -1.520   0.643  -0.248  CG   9VF   8  
9VF  CD   C9   C   0  1  N  N  N  123.537  32.646  16.096  -2.684  -0.036   0.476  CD   9VF   9  
9VF  CA   C10  C   0  1  N  N  S  123.221  34.778  17.614  -5.155  -0.409   0.464  CA   9VF  10  
9VF  C    C11  C   0  1  N  N  N  122.070  35.846  17.539  -6.453  -0.009  -0.187  C    9VF  11  
9VF  NZ   N1   N   0  1  N  N  N  126.754  32.924  14.130   0.901   0.987  -0.205  NZ   9VF  12  
9VF  N    N2   N   0  1  N  N  N  123.917  35.038  18.836  -4.997  -1.867   0.385  N    9VF  13  
9VF  O6   O1   O   0  1  N  N  N  129.089  31.940  14.610   3.181   1.453  -0.370  O6   9VF  14  
9VF  O8   O2   O   0  1  N  N  N  127.172  30.794  14.310   2.364   0.197   1.267  O8   9VF  15  
9VF  OXT  O3   O   0  1  N  Y  N  122.349  37.020  18.180  -7.010   1.178   0.100  OXT  9VF  16  
9VF  O    O4   O   0  1  N  N  N  120.853  35.764  16.877  -6.993  -0.756  -0.969  O    9VF  17  
9VF  SI   SI1  SI  0  0  N  N  N  129.384  32.884  12.019   5.110  -0.453  -0.189  SI   9VF  18  
9VF  HE2  H1   H   0  1  N  N  N  124.719  33.077  13.668  -0.275   0.713   1.509  HE2  9VF  19  
9VF  HE3  H2   H   0  1  N  N  N  125.293  31.427  14.088  -0.051  -0.741   0.507  HE3  9VF  20  
9VF  HB2  H3   H   0  1  N  N  N  121.910  33.084  17.434  -4.153   1.347  -0.278  HB2  9VF  21  
9VF  HB3  H4   H   0  1  N  N  N  123.476  32.739  18.244  -3.928  -0.106  -1.281  HB3  9VF  22  
9VF  H11  H5   H   0  1  N  N  N  130.846  34.542  10.892   4.189  -0.550  -2.459  H11  9VF  23  
9VF  H12  H6   H   0  1  N  N  N  131.527  32.884  10.768   5.868   0.041  -2.468  H12  9VF  24  
9VF  H13  H7   H   0  1  N  N  N  130.158  33.375   9.713   5.536  -1.695  -2.259  H13  9VF  25  
9VF  H31  H8   H   0  1  N  N  N  128.488  30.586  12.114   4.293  -2.707   0.327  H31  9VF  26  
9VF  H32  H9   H   0  1  N  N  N  128.798  31.098  10.420   3.897  -1.562   1.631  H32  9VF  27  
9VF  H33  H10  H   0  1  N  N  N  130.167  30.608  11.475   2.946  -1.561   0.127  H33  9VF  28  
9VF  H41  H11  H   0  1  N  N  N  127.209  33.951  12.570   7.494   0.040   0.103  H41  9VF  29  
9VF  H42  H12  H   0  1  N  N  N  128.422  35.174  12.062   6.767  -0.552   1.616  H42  9VF  30  
9VF  H43  H13  H   0  1  N  N  N  127.608  34.151  10.830   7.163  -1.697   0.312  H43  9VF  31  
9VF  H51  H14  H   0  1  N  N  N  130.978  32.353  13.834   5.191   1.997  -0.238  H51  9VF  32  
9VF  H52  H15  H   0  1  N  N  N  129.979  33.788  14.243   4.464   1.406   1.275  H52  9VF  33  
9VF  HG2  H16  H   0  1  N  N  N  125.579  32.011  16.399  -1.682   1.720  -0.266  HG2  9VF  34  
9VF  HG3  H17  H   0  1  N  N  N  125.385  33.763  16.050  -1.458   0.267  -1.269  HG3  9VF  35  
9VF  HD2  H18  H   0  1  N  N  N  123.002  33.131  15.266  -2.746   0.340   1.497  HD2  9VF  36  
9VF  HD3  H19  H   0  1  N  N  N  123.287  31.575  16.118  -2.522  -1.114   0.495  HD3  9VF  37  
9VF  HA   H20  H   0  1  N  N  N  123.913  35.067  16.809  -5.162  -0.101   1.509  HA   9VF  38  
9VF  HZ   H21  H   0  1  N  N  N  127.019  33.855  13.880   0.736   1.512  -1.004  HZ   9VF  39  
9VF  H    H22  H   0  1  N  N  N  124.048  36.024  18.942  -5.718  -2.338   0.910  H    9VF  40  
9VF  H2   H23  H   0  1  N  Y  N  123.382  34.688  19.605  -4.987  -2.179  -0.575  H2   9VF  41  
9VF  HXT  H25  H   0  1  N  Y  N  121.626  37.625  18.063  -7.843   1.391  -0.342  HXT  9VF  42  
#   #
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
9VF  C1   SI   SING  N  N   1  
9VF  C3   SI   SING  N  N   2  
9VF  C4   SI   SING  N  N   3  
9VF  SI   C5   SING  N  N   4  
9VF  C5   O6   SING  N  N   5  
9VF  NZ   CE   SING  N  N   6  
9VF  NZ   C7   SING  N  N   7  
9VF  O8   C7   DOUB  N  N   8  
9VF  CE   CG   SING  N  N   9  
9VF  C7   O6   SING  N  N  10  
9VF  CG   CD   SING  N  N  11  
9VF  CD   CB   SING  N  N  12  
9VF  O    C    DOUB  N  N  13  
9VF  CB   CA   SING  N  N  14  
9VF  C    CA   SING  N  N  15  
9VF  C    OXT  SING  N  N  16  
9VF  CA   N    SING  N  N  17  
9VF  CE   HE2  SING  N  N  18  
9VF  CE   HE3  SING  N  N  19  
9VF  CB   HB2  SING  N  N  20  
9VF  CB   HB3  SING  N  N  21  
9VF  C1   H11  SING  N  N  22  
9VF  C1   H12  SING  N  N  23  
9VF  C1   H13  SING  N  N  24  
9VF  C3   H31  SING  N  N  25  
9VF  C3   H32  SING  N  N  26  
9VF  C3   H33  SING  N  N  27  
9VF  C4   H41  SING  N  N  28  
9VF  C4   H42  SING  N  N  29  
9VF  C4   H43  SING  N  N  30  
9VF  C5   H51  SING  N  N  31  
9VF  C5   H52  SING  N  N  32  
9VF  CG   HG2  SING  N  N  33  
9VF  CG   HG3  SING  N  N  34  
9VF  CD   HD2  SING  N  N  35  
9VF  CD   HD3  SING  N  N  36  
9VF  CA   HA   SING  N  N  37  
9VF  NZ   HZ   SING  N  N  38  
9VF  N    H    SING  N  N  39  
9VF  N    H2   SING  N  N  40  
9VF  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
9VF  InChI             InChI                 1.03   "InChI=1S/C11H24N2O4Si/c1-18(2,3)8-17-11(16)13-7-5-4-6-9(12)10(14)15/h9H,4-8,12H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1"  
9VF  InChIKey          InChI                 1.03   WFRSGOQCYVJZDV-VIFPVBQESA-N  
9VF  SMILES_CANONICAL  CACTVS                3.385  "C[Si](C)(C)COC(=O)NCCCC[C@H](N)C(O)=O"  
9VF  SMILES            CACTVS                3.385  "C[Si](C)(C)COC(=O)NCCCC[CH](N)C(O)=O"  
9VF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[Si](C)(C)COC(=O)NCCCC[C@@H](C(=O)O)N"  
9VF  SMILES            "OpenEye OEToolkits"  2.0.6  "C[Si](C)(C)COC(=O)NCCCCC(C(=O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          9VF
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(2~{S})-2-azanyl-6-(trimethylsilylmethoxycarbonylamino)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
9VF  "Create component"  2018-08-16  PDBJ  
9VF  "Initial release"   2019-04-17  RCSB  
##
