data_9VL
#

_chem_comp.id                                   9VL
_chem_comp.name                                 "(2S)-2-azanyl-6-[(2-bromophenyl)methoxycarbonylamino]hexanoic acid"
_chem_comp.type                                 "peptide linking"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C14 H19 Br N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-16
_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                       359.216
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9VL
_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       6ABL
_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
9VL  C15  C1   C   0  1  Y  N  N  197.260  37.397  74.755   3.678  -0.836   0.051  C15  9VL   1  
9VL  C20  C2   C   0  1  Y  N  N  197.878  38.833  72.936   4.390  -3.116   0.217  C20  9VL   2  
9VL  C21  C3   C   0  1  Y  N  N  197.654  37.567  73.448   3.374  -2.181   0.147  C21  9VL   3  
9VL  C    C4   C   0  1  N  N  N  191.312  37.424  82.069  -8.457  -0.332  -0.177  C    9VL   4  
9VL  CA   C5   C   0  1  N  N  S  191.207  35.925  81.717  -7.232   0.543  -0.106  CA   9VL   5  
9VL  CB   C6   C   0  1  N  N  N  191.378  35.568  80.226  -5.981  -0.335  -0.038  CB   9VL   6  
9VL  CG   C7   C   0  1  N  N  N  192.870  35.511  79.869  -4.734   0.549  -0.092  CG   9VL   7  
9VL  CD   C8   C   0  1  N  N  N  193.233  35.111  78.447  -3.483  -0.330  -0.025  CD   9VL   8  
9VL  CE   C9   C   0  1  N  N  N  194.636  35.612  78.099  -2.235   0.554  -0.079  CE   9VL   9  
9VL  C11  C10  C   0  1  N  N  N  196.852  34.659  77.337   0.185   0.279  -0.046  C11  9VL  10  
9VL  C14  C11  C   0  1  N  N  N  197.030  35.970  75.223   2.570   0.183  -0.026  C14  9VL  11  
9VL  C16  C12  C   0  1  Y  N  N  197.085  38.554  75.528   4.998  -0.425   0.030  C16  9VL  12  
9VL  C18  C13  C   0  1  Y  N  N  197.306  39.819  75.011   6.015  -1.361   0.100  C18  9VL  13  
9VL  C19  C14  C   0  1  Y  N  N  197.704  39.964  73.706   5.710  -2.706   0.191  C19  9VL  14  
9VL  N    N1   N   0  1  N  N  N  189.889  35.473  82.199  -7.303   1.388   1.094  N    9VL  15  
9VL  NZ   N2   N   0  1  N  N  N  195.710  34.627  78.304  -1.038  -0.287  -0.014  NZ   9VL  16  
9VL  O    O1   O   0  1  N  N  N  190.565  38.347  81.396  -9.111  -0.538   0.818  O    9VL  17  
9VL  OXT  O2   O   0  1  N  Y  N  192.123  37.845  83.089  -8.822  -0.883  -1.345  OXT  9VL  18  
9VL  O12  O3   O   0  1  N  N  N  197.516  33.659  77.120   0.294   1.486  -0.128  O12  9VL  19  
9VL  O13  O4   O   0  1  N  N  N  197.264  35.841  76.623   1.286  -0.494   0.014  O13  9VL  20  
9VL  BR   BR1  BR  0  0  N  N  N  196.535  38.553  77.357   5.414   1.415  -0.095  BR   9VL  21  
9VL  H20  H1   H   0  1  N  N  N  198.197  38.938  71.909   4.153  -4.167   0.293  H20  9VL  22  
9VL  H21  H2   H   0  1  N  N  N  197.790  36.703  72.814   2.343  -2.502   0.168  H21  9VL  23  
9VL  HA   H3   H   0  1  N  N  N  191.988  35.393  82.281  -7.185   1.175  -0.993  HA   9VL  24  
9VL  HB2  H4   H   0  1  N  N  N  190.885  36.333  79.609  -5.985  -0.902   0.893  HB2  9VL  25  
9VL  HB3  H5   H   0  1  N  N  N  190.919  34.588  80.031  -5.975  -1.024  -0.883  HB3  9VL  26  
9VL  HG2  H6   H   0  1  N  N  N  193.344  34.786  80.547  -4.730   1.115  -1.023  HG2  9VL  27  
9VL  HG3  H7   H   0  1  N  N  N  193.291  36.511  80.048  -4.740   1.237   0.752  HG3  9VL  28  
9VL  HD2  H8   H   0  1  N  N  N  192.506  35.552  77.749  -3.487  -0.896   0.906  HD2  9VL  29  
9VL  HD3  H9   H   0  1  N  N  N  193.207  34.015  78.360  -3.477  -1.019  -0.869  HD3  9VL  30  
9VL  HE2  H10  H   0  1  N  N  N  194.852  36.489  78.726  -2.232   1.121  -1.010  HE2  9VL  31  
9VL  HE3  H11  H   0  1  N  N  N  194.641  35.908  77.040  -2.242   1.243   0.766  HE3  9VL  32  
9VL  H12  H12  H   0  1  N  N  N  195.990  35.685  75.006   2.646   0.866   0.820  H12  9VL  33  
9VL  H13  H13  H   0  1  N  N  N  197.715  35.300  74.682   2.656   0.744  -0.956  H13  9VL  34  
9VL  H18  H14  H   0  1  N  N  N  197.165  40.690  75.634   7.046  -1.040   0.083  H18  9VL  35  
9VL  H19  H15  H   0  1  N  N  N  197.878  40.945  73.290   6.504  -3.437   0.245  H19  9VL  36  
9VL  H    H16  H   0  1  N  N  N  189.788  35.709  83.166  -7.347   0.825   1.930  H    9VL  37  
9VL  H2   H17  H   0  1  N  Y  N  189.169  35.921  81.670  -6.525   2.029   1.130  H2   9VL  38  
9VL  HZ   H19  H   0  1  N  N  N  195.678  33.967  79.055  -1.125  -1.251   0.052  HZ   9VL  39  
9VL  HXT  H20  H   0  1  N  Y  N  192.044  38.786  83.189  -9.615  -1.436  -1.341  HXT  9VL  40  
#   #
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
9VL  C20  C21  DOUB  Y  N   1  
9VL  C20  C19  SING  Y  N   2  
9VL  C21  C15  SING  Y  N   3  
9VL  C19  C18  DOUB  Y  N   4  
9VL  C15  C14  SING  N  N   5  
9VL  C15  C16  DOUB  Y  N   6  
9VL  C18  C16  SING  Y  N   7  
9VL  C14  O13  SING  N  N   8  
9VL  C16  BR   SING  N  N   9  
9VL  O13  C11  SING  N  N  10  
9VL  O12  C11  DOUB  N  N  11  
9VL  C11  NZ   SING  N  N  12  
9VL  CE   NZ   SING  N  N  13  
9VL  CE   CD   SING  N  N  14  
9VL  CD   CG   SING  N  N  15  
9VL  CG   CB   SING  N  N  16  
9VL  CB   CA   SING  N  N  17  
9VL  O    C    DOUB  N  N  18  
9VL  CA   C    SING  N  N  19  
9VL  CA   N    SING  N  N  20  
9VL  C    OXT  SING  N  N  21  
9VL  C20  H20  SING  N  N  22  
9VL  C21  H21  SING  N  N  23  
9VL  CA   HA   SING  N  N  24  
9VL  CB   HB2  SING  N  N  25  
9VL  CB   HB3  SING  N  N  26  
9VL  CG   HG2  SING  N  N  27  
9VL  CG   HG3  SING  N  N  28  
9VL  CD   HD2  SING  N  N  29  
9VL  CD   HD3  SING  N  N  30  
9VL  CE   HE2  SING  N  N  31  
9VL  CE   HE3  SING  N  N  32  
9VL  C14  H12  SING  N  N  33  
9VL  C14  H13  SING  N  N  34  
9VL  C18  H18  SING  N  N  35  
9VL  C19  H19  SING  N  N  36  
9VL  N    H    SING  N  N  37  
9VL  N    H2   SING  N  N  38  
9VL  NZ   HZ   SING  N  N  39  
9VL  OXT  HXT  SING  N  N  40  
#   #
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
9VL  InChI             InChI                 1.03   "InChI=1S/C14H19BrN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1"  
9VL  InChIKey          InChI                 1.03   YGZWYMNBUCDJRQ-LBPRGKRZSA-N  
9VL  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H](CCCCNC(=O)OCc1ccccc1Br)C(O)=O"  
9VL  SMILES            CACTVS                3.385  "N[CH](CCCCNC(=O)OCc1ccccc1Br)C(O)=O"  
9VL  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(c(c1)COC(=O)NCCCC[C@@H](C(=O)O)N)Br"  
9VL  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(c(c1)COC(=O)NCCCCC(C(=O)O)N)Br"  
#
_pdbx_chem_comp_identifier.comp_id          9VL
_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-[(2-bromophenyl)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
9VL  "Create component"  2018-08-16  PDBJ  
9VL  "Initial release"   2019-04-17  RCSB  
##
