data_RWP
#

_chem_comp.id                                   RWP
_chem_comp.name                                 "methyl 4-[(trifluoroacetyl)amino]benzoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H8 F3 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-28
_chem_comp.pdbx_modified_date                   2020-05-08
_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                       247.171
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RWP
_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       5R4W
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
RWP  C4  C1   C  0  1  Y  N  N  28.366  45.626  -13.153  -0.691  -1.477   0.072  C4  RWP   1  
RWP  C5  C2   C  0  1  Y  N  N  28.908  46.720  -12.425   0.182  -0.417   0.294  C5  RWP   2  
RWP  C6  C3   C  0  1  Y  N  N  28.264  47.163  -11.193  -0.310   0.879   0.416  C6  RWP   3  
RWP  C7  C4   C  0  1  Y  N  N  27.082  46.524  -10.764  -1.662   1.116   0.319  C7  RWP   4  
RWP  C8  C5   C  0  1  N  N  N  30.895  48.313  -12.536   2.428   0.252  -0.086  C8  RWP   5  
RWP  O2  O1   O  0  1  N  N  N  24.676  43.945  -11.901  -4.423   1.433   0.098  O2  RWP   6  
RWP  C1  C6   C  0  1  N  N  N  25.213  44.799  -11.178  -3.992   0.302  -0.008  C1  RWP   7  
RWP  O   O2   O  0  1  N  N  N  24.644  45.123   -9.893  -4.838  -0.724  -0.222  O   RWP   8  
RWP  C   C7   C  0  1  N  N  N  23.380  44.664   -9.498  -6.252  -0.404  -0.315  C   RWP   9  
RWP  C2  C8   C  0  1  Y  N  N  26.543  45.463  -11.550  -2.542   0.053   0.097  C2  RWP  10  
RWP  C3  C9   C  0  1  Y  N  N  27.222  45.047  -12.723  -2.045  -1.248  -0.026  C3  RWP  11  
RWP  N   N1   N  0  1  N  N  N  30.035  47.364  -13.083   1.552  -0.653   0.393  N   RWP  12  
RWP  O1  O3   O  0  1  N  N  N  30.857  48.765  -11.391   2.029   1.308  -0.529  O1  RWP  13  
RWP  C9  C10  C  0  1  N  N  N  32.042  48.809  -13.586   3.905  -0.048  -0.073  C9  RWP  14  
RWP  F   F1   F  0  1  N  N  N  31.593  49.011  -14.849   4.155  -1.196  -0.833  F   RWP  15  
RWP  F1  F2   F  0  1  N  N  N  32.647  49.966  -13.219   4.606   1.033  -0.618  F1  RWP  16  
RWP  F2  F3   F  0  1  N  N  N  33.033  47.902  -13.768   4.326  -0.261   1.244  F2  RWP  17  
RWP  H1  H1   H  0  1  N  N  N  28.862  45.261  -14.040  -0.305  -2.481  -0.027  H1  RWP  18  
RWP  H2  H2   H  0  1  N  N  N  28.688  47.971  -10.616   0.370   1.700   0.588  H2  RWP  19  
RWP  H3  H3   H  0  1  N  N  N  26.592  46.834   -9.853  -2.043   2.122   0.415  H3  RWP  20  
RWP  H4  H4   H  0  1  N  N  N  23.155  45.033   -8.487  -6.820  -1.318  -0.488  H4  RWP  21  
RWP  H5  H5   H  0  1  N  N  N  22.619  45.034  -10.201  -6.581   0.058   0.616  H5  RWP  22  
RWP  H6  H6   H  0  1  N  N  N  23.373  43.564   -9.497  -6.415   0.287  -1.142  H6  RWP  23  
RWP  H7  H7   H  0  1  N  N  N  26.808  44.232  -13.298  -2.721  -2.072  -0.198  H7  RWP  24  
RWP  H8  H8   H  0  1  N  N  N  30.211  47.096  -14.030   1.875  -1.468   0.807  H8  RWP  25  
#   #
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
RWP  F   C9  SING  N  N   1  
RWP  F2  C9  SING  N  N   2  
RWP  C9  F1  SING  N  N   3  
RWP  C9  C8  SING  N  N   4  
RWP  C4  C3  DOUB  Y  N   5  
RWP  C4  C5  SING  Y  N   6  
RWP  N   C8  SING  N  N   7  
RWP  N   C5  SING  N  N   8  
RWP  C3  C2  SING  Y  N   9  
RWP  C8  O1  DOUB  N  N  10  
RWP  C5  C6  DOUB  Y  N  11  
RWP  O2  C1  DOUB  N  N  12  
RWP  C2  C1  SING  N  N  13  
RWP  C2  C7  DOUB  Y  N  14  
RWP  C6  C7  SING  Y  N  15  
RWP  C1  O   SING  N  N  16  
RWP  O   C   SING  N  N  17  
RWP  C4  H1  SING  N  N  18  
RWP  C6  H2  SING  N  N  19  
RWP  C7  H3  SING  N  N  20  
RWP  C   H4  SING  N  N  21  
RWP  C   H5  SING  N  N  22  
RWP  C   H6  SING  N  N  23  
RWP  C3  H7  SING  N  N  24  
RWP  N   H8  SING  N  N  25  
#   #
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
RWP  SMILES            ACDLabs               12.01  "c1cc(ccc1NC(=O)C(F)(F)F)C(=O)OC"  
RWP  InChI             InChI                 1.03   "InChI=1S/C10H8F3NO3/c1-17-8(15)6-2-4-7(5-3-6)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)"  
RWP  InChIKey          InChI                 1.03   MDDVOSSRTNAXHJ-UHFFFAOYSA-N  
RWP  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1"  
RWP  SMILES            CACTVS                3.385  "COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1"  
RWP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COC(=O)c1ccc(cc1)NC(=O)C(F)(F)F"  
RWP  SMILES            "OpenEye OEToolkits"  2.0.6  "COC(=O)c1ccc(cc1)NC(=O)C(F)(F)F"  
#   #
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
RWP  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl 4-[(trifluoroacetyl)amino]benzoate"  
RWP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "methyl 4-[2,2,2-tris(fluoranyl)ethanoylamino]benzoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RWP  "Create component"  2020-02-28  RCSB  
RWP  "Initial release"   2020-05-13  RCSB  
##
