data_FW6
#

_chem_comp.id                                   FW6
_chem_comp.name                                 "(3-ethylphenyl) dihydrogen phosphate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H11 O4 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-24
_chem_comp.pdbx_modified_date                   2021-03-12
_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                       202.144
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FW6
_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       7CCF
_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
FW6  C06  C1   C  0  1  Y  N  N  -23.803  -4.648  -18.093   0.090   0.682   0.591  C06  FW6   1  
FW6  C07  C2   C  0  1  Y  N  N  -24.022  -5.567  -17.079   0.393   1.898  -0.005  C07  FW6   2  
FW6  C08  C3   C  0  1  Y  N  N  -24.863  -6.649  -17.291   1.680   2.151  -0.439  C08  FW6   3  
FW6  C09  C4   C  0  1  Y  N  N  -25.478  -6.822  -18.518   2.665   1.195  -0.279  C09  FW6   4  
FW6  C10  C5   C  0  1  Y  N  N  -25.256  -5.908  -19.532   2.366  -0.018   0.315  C10  FW6   5  
FW6  C11  C6   C  0  1  N  N  N  -25.934  -6.103  -20.869   3.444  -1.055   0.494  C11  FW6   6  
FW6  C12  C7   C  0  1  N  N  N  -25.682  -7.484  -21.438   3.480  -1.970  -0.732  C12  FW6   7  
FW6  C13  C8   C  0  1  Y  N  N  -24.418  -4.822  -19.324   1.082  -0.273   0.756  C13  FW6   8  
FW6  O01  O1   O  0  1  N  N  N  -24.616  -2.672  -16.097  -2.127   0.581  -1.314  O01  FW6   9  
FW6  O03  O2   O  0  1  N  N  N  -22.100  -2.845  -15.548  -3.617  -0.383   0.481  O03  FW6  10  
FW6  O04  O3   O  0  1  N  N  N  -22.944  -1.066  -17.207  -1.551  -1.719  -0.448  O04  FW6  11  
FW6  O05  O4   O  0  1  N  N  N  -22.946  -3.552  -17.887  -1.175   0.431   1.019  O05  FW6  12  
FW6  P02  P1   P  0  1  N  N  N  -23.158  -2.542  -16.684  -2.118  -0.254  -0.093  P02  FW6  13  
FW6  H1   H1   H  0  1  N  N  N  -23.537  -5.440  -16.122  -0.377   2.645  -0.131  H1   FW6  14  
FW6  H2   H2   H  0  1  N  N  N  -25.038  -7.359  -16.496   1.916   3.097  -0.904  H2   FW6  15  
FW6  H3   H3   H  0  1  N  N  N  -26.129  -7.668  -18.684   3.671   1.395  -0.619  H3   FW6  16  
FW6  H4   H4   H  0  1  N  N  N  -25.549  -5.352  -21.575   4.409  -0.561   0.606  H4   FW6  17  
FW6  H5   H5   H  0  1  N  N  N  -27.018  -5.964  -20.741   3.234  -1.648   1.384  H5   FW6  18  
FW6  H6   H6   H  0  1  N  N  N  -26.192  -7.580  -22.408   3.690  -1.378  -1.622  H6   FW6  19  
FW6  H7   H7   H  0  1  N  N  N  -24.601  -7.632  -21.577   4.260  -2.721  -0.602  H7   FW6  20  
FW6  H8   H8   H  0  1  N  N  N  -26.069  -8.243  -20.743   2.515  -2.465  -0.844  H8   FW6  21  
FW6  H9   H9   H  0  1  N  N  N  -24.245  -4.113  -20.120   0.849  -1.220   1.220  H9   FW6  22  
FW6  H11  H11  H  0  1  N  N  N  -22.553  -3.045  -14.738  -4.241  -0.788  -0.137  H11  FW6  23  
FW6  H10  H10  H  0  1  N  N  N  -23.735  -0.560  -17.061  -1.517  -2.321   0.308  H10  FW6  24  
#   #
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
FW6  C12  C11  SING  N  N   1  
FW6  C11  C10  SING  N  N   2  
FW6  C10  C13  DOUB  Y  N   3  
FW6  C10  C09  SING  Y  N   4  
FW6  C13  C06  SING  Y  N   5  
FW6  C09  C08  DOUB  Y  N   6  
FW6  C06  O05  SING  N  N   7  
FW6  C06  C07  DOUB  Y  N   8  
FW6  O05  P02  SING  N  N   9  
FW6  C08  C07  SING  Y  N  10  
FW6  O04  P02  SING  N  N  11  
FW6  P02  O01  DOUB  N  N  12  
FW6  P02  O03  SING  N  N  13  
FW6  C07  H1   SING  N  N  14  
FW6  C08  H2   SING  N  N  15  
FW6  C09  H3   SING  N  N  16  
FW6  C11  H4   SING  N  N  17  
FW6  C11  H5   SING  N  N  18  
FW6  C12  H6   SING  N  N  19  
FW6  C12  H7   SING  N  N  20  
FW6  C12  H8   SING  N  N  21  
FW6  C13  H9   SING  N  N  22  
FW6  O03  H11  SING  N  N  23  
FW6  O04  H10  SING  N  N  24  
#   #
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
FW6  InChI             InChI                 1.03   "InChI=1S/C8H11O4P/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)"  
FW6  InChIKey          InChI                 1.03   IEFUTYQGHXXRLJ-UHFFFAOYSA-N  
FW6  SMILES_CANONICAL  CACTVS                3.385  "CCc1cccc(O[P](O)(O)=O)c1"  
FW6  SMILES            CACTVS                3.385  "CCc1cccc(O[P](O)(O)=O)c1"  
FW6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1cccc(c1)OP(=O)(O)O"  
FW6  SMILES            "OpenEye OEToolkits"  2.0.7  "CCc1cccc(c1)OP(=O)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          FW6
_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       "(3-ethylphenyl) dihydrogen phosphate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FW6  "Create component"  2020-06-24  PDBJ  
FW6  "Initial release"   2021-03-17  RCSB  
##
