data_D8F
#

_chem_comp.id                                   D8F
_chem_comp.name                                 "(4-nitrophenyl) hexanoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H15 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-17
_chem_comp.pdbx_modified_date                   2020-07-03
_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                       237.252
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    D8F
_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       6KEU
_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
D8F  CAF   C1   C   0  1  N  N  N   -9.532  -22.647  -12.867   5.201   0.151   0.027  CAF   D8F   1  
D8F  CAG   C2   C   0  1  N  N  N   -9.783  -21.388  -13.709   3.742  -0.266  -0.173  CAG   D8F   2  
D8F  CAH   C3   C   0  1  N  N  N   -9.011  -22.337  -11.459   6.119  -0.852  -0.674  CAH   D8F   3  
D8F  CAI   C4   C   0  1  N  N  N   -8.567  -20.744  -14.410   2.825   0.738   0.529  CAI   D8F   4  
D8F  CAJ   C5   C   0  1  N  N  N  -10.048  -21.697  -10.534   7.577  -0.436  -0.474  CAJ   D8F   5  
D8F  CAK   C6   C   0  1  N  N  N   -7.756  -21.556  -15.432   1.388   0.327   0.332  CAK   D8F   6  
D8F  CAL   C7   C   0  1  Y  N  N   -7.913  -21.204  -17.832  -0.874   0.699   0.564  CAL   D8F   7  
D8F  CAM   C8   C   0  1  Y  N  N   -8.680  -22.335  -18.077  -1.451  -0.392   1.197  CAM   D8F   8  
D8F  CAN   C9   C   0  1  Y  N  N   -7.831  -20.281  -18.834  -1.601   1.419  -0.373  CAN   D8F   9  
D8F  CAO   C10  C   0  1  Y  N  N   -9.296  -21.578  -20.274  -3.467  -0.046  -0.048  CAO   D8F  10  
D8F  CAP   C11  C   0  1  Y  N  N   -9.374  -22.530  -19.275  -2.746  -0.762   0.890  CAP   D8F  11  
D8F  CAQ   C12  C   0  1  Y  N  N   -8.522  -20.455  -20.036  -2.896   1.045  -0.677  CAQ   D8F  12  
D8F  NAE   N1   N   1  1  N  N  N  -10.020  -21.779  -21.514  -4.854  -0.445  -0.375  NAE   D8F  13  
D8F  OAA   O1   O   0  1  N  N  N   -7.210  -20.997  -16.623   0.400   1.065   0.864  OAA   D8F  14  
D8F  OAB   O2   O   0  1  N  N  N   -7.543  -22.686  -15.174   1.125  -0.665  -0.304  OAB   D8F  15  
D8F  OAC   O3   O  -1  1  N  N  N  -10.898  -22.877  -21.541  -5.492   0.188  -1.198  OAC   D8F  16  
D8F  OAD   O4   O   0  1  N  N  N   -9.876  -20.900  -22.619  -5.358  -1.406   0.178  OAD   D8F  17  
D8F  HAF1  H1   H   0  0  N  N  N  -10.478  -23.201  -12.776   5.357   1.143  -0.395  HAF1  D8F  18  
D8F  HAF2  H2   H   0  0  N  N  N   -8.790  -23.272  -13.385   5.431   0.170   1.093  HAF2  D8F  19  
D8F  HAG2  H3   H   0  0  N  N  N  -10.220  -20.629  -13.044   3.513  -0.284  -1.238  HAG2  D8F  20  
D8F  HAG1  H4   H   0  0  N  N  N  -10.511  -21.654  -14.490   3.587  -1.258   0.250  HAG1  D8F  21  
D8F  HAH1  H5   H   0  0  N  N  N   -8.674  -23.279  -11.001   5.963  -1.845  -0.252  HAH1  D8F  22  
D8F  HAH2  H6   H   0  0  N  N  N   -8.158  -21.648  -11.550   5.889  -0.871  -1.740  HAH2  D8F  23  
D8F  HAI1  H7   H   0  0  N  N  N   -7.867  -20.439  -13.618   3.054   0.756   1.595  HAI1  D8F  24  
D8F  HAI2  H8   H   0  0  N  N  N   -8.938  -19.851  -14.935   2.980   1.730   0.107  HAI2  D8F  25  
D8F  HAJ2  H9   H   0  0  N  N  N   -9.595  -21.508   -9.549   7.733   0.557  -0.897  HAJ2  D8F  26  
D8F  HAJ3  H10  H   0  0  N  N  N  -10.390  -20.746  -10.969   7.807  -0.417   0.591  HAJ3  D8F  27  
D8F  HAJ1  H11  H   0  0  N  N  N  -10.905  -22.376  -10.419   8.231  -1.150  -0.974  HAJ1  D8F  28  
D8F  HAM1  H12  H   0  0  N  N  N   -8.743  -23.094  -17.312  -0.888  -0.951   1.930  HAM1  D8F  29  
D8F  HAN1  H13  H   0  0  N  N  N   -7.221  -19.400  -18.695  -1.156   2.271  -0.864  HAN1  D8F  30  
D8F  HAP1  H14  H   0  0  N  N  N   -9.968  -23.420  -19.419  -3.194  -1.614   1.380  HAP1  D8F  31  
D8F  HAQ1  H15  H   0  0  N  N  N   -8.450  -19.694  -20.799  -3.461   1.602  -1.409  HAQ1  D8F  32  
#   #
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
D8F  OAD  NAE   DOUB  N  N   1  
D8F  OAC  NAE   SING  N  N   2  
D8F  NAE  CAO   SING  N  N   3  
D8F  CAO  CAQ   DOUB  Y  N   4  
D8F  CAO  CAP   SING  Y  N   5  
D8F  CAQ  CAN   SING  Y  N   6  
D8F  CAP  CAM   DOUB  Y  N   7  
D8F  CAN  CAL   DOUB  Y  N   8  
D8F  CAM  CAL   SING  Y  N   9  
D8F  CAL  OAA   SING  N  N  10  
D8F  OAA  CAK   SING  N  N  11  
D8F  CAK  OAB   DOUB  N  N  12  
D8F  CAK  CAI   SING  N  N  13  
D8F  CAI  CAG   SING  N  N  14  
D8F  CAG  CAF   SING  N  N  15  
D8F  CAF  CAH   SING  N  N  16  
D8F  CAH  CAJ   SING  N  N  17  
D8F  CAF  HAF1  SING  N  N  18  
D8F  CAF  HAF2  SING  N  N  19  
D8F  CAG  HAG2  SING  N  N  20  
D8F  CAG  HAG1  SING  N  N  21  
D8F  CAH  HAH1  SING  N  N  22  
D8F  CAH  HAH2  SING  N  N  23  
D8F  CAI  HAI1  SING  N  N  24  
D8F  CAI  HAI2  SING  N  N  25  
D8F  CAJ  HAJ2  SING  N  N  26  
D8F  CAJ  HAJ3  SING  N  N  27  
D8F  CAJ  HAJ1  SING  N  N  28  
D8F  CAM  HAM1  SING  N  N  29  
D8F  CAN  HAN1  SING  N  N  30  
D8F  CAP  HAP1  SING  N  N  31  
D8F  CAQ  HAQ1  SING  N  N  32  
#   #
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
D8F  InChI             InChI                 1.03   "InChI=1S/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3"  
D8F  InChIKey          InChI                 1.03   OLRXUEYZKCCEKK-UHFFFAOYSA-N  
D8F  SMILES_CANONICAL  CACTVS                3.385  "CCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O"  
D8F  SMILES            CACTVS                3.385  "CCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O"  
D8F  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]"  
D8F  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]"  
#
_pdbx_chem_comp_identifier.comp_id          D8F
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(4-nitrophenyl) hexanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
D8F  "Create component"  2019-07-17  PDBJ  
D8F  "Initial release"   2020-07-08  RCSB  
##
