data_WNP
#

_chem_comp.id                                   WNP
_chem_comp.name                                 "N-(3-chlorophenyl)-2,2,2-trifluoroacetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H5 Cl F3 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-30
_chem_comp.pdbx_modified_date                   2020-11-06
_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                       223.580
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WNP
_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       5RXD
_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
WNP  C10  C1   C   0  1  Y  N  N  -35.001  21.748  -0.786   2.565   2.213   0.235  C10  WNP   1  
WNP  C02  C2   C   0  1  N  N  N  -29.172  22.911   0.330  -3.006  -0.201  -0.010  C02  WNP   2  
WNP  C05  C3   C   0  1  N  N  N  -30.649  22.522   0.255  -1.504  -0.184   0.101  C05  WNP   3  
WNP  C08  C4   C   0  1  Y  N  N  -32.736  22.392  -1.310   0.579   0.932  -0.176  C08  WNP   4  
WNP  C09  C5   C   0  1  Y  N  N  -33.691  21.972  -0.376   1.198   2.155   0.048  C09  WNP   5  
WNP  C11  C6   C   0  1  Y  N  N  -35.366  21.938  -2.115   3.320   1.055   0.194  C11  WNP   6  
WNP  C12  C7   C   0  1  Y  N  N  -34.421  22.369  -3.039   2.708  -0.165  -0.035  C12  WNP   7  
WNP  C14  C8   C   0  1  Y  N  N  -33.124  22.599  -2.632   1.340  -0.229  -0.222  C14  WNP   8  
WNP  F01  F1   F   0  1  N  N  N  -28.394  21.850   0.687  -3.501  -1.390   0.538  F01  WNP   9  
WNP  F03  F2   F   0  1  N  N  N  -28.729  23.388  -0.866  -3.538   0.890   0.686  F03  WNP  10  
WNP  F04  F3   F   0  1  N  N  N  -29.035  23.904   1.246  -3.376  -0.120  -1.357  F04  WNP  11  
WNP  N07  N1   N   0  1  N  N  N  -31.330  22.683  -1.020  -0.806   0.871  -0.365  N07  WNP  12  
WNP  O06  O1   O   0  1  N  N  N  -31.204  22.113   1.223  -0.922  -1.119   0.609  O06  WNP  13  
WNP  CL1  CL1  CL  0  0  N  N  N  -34.811  22.647  -4.758   3.660  -1.616  -0.093  CL1  WNP  14  
WNP  H1   H1   H   0  1  N  N  N  -35.740  21.424  -0.068   3.046   3.164   0.409  H1   WNP  15  
WNP  H2   H2   H   0  1  N  N  N  -33.412  21.823   0.657   0.610   3.060   0.076  H2   WNP  16  
WNP  H3   H3   H   0  1  N  N  N  -36.382  21.751  -2.429   4.389   1.103   0.340  H3   WNP  17  
WNP  H4   H4   H   0  1  N  N  N  -32.396  22.946  -3.351   0.863  -1.181  -0.401  H4   WNP  18  
WNP  H5   H5   H   0  1  N  N  N  -30.780  23.029  -1.780  -1.263   1.587  -0.832  H5   WNP  19  
#   #
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
WNP  CL1  C12  SING  N  N   1  
WNP  C12  C14  DOUB  Y  N   2  
WNP  C12  C11  SING  Y  N   3  
WNP  C14  C08  SING  Y  N   4  
WNP  C11  C10  DOUB  Y  N   5  
WNP  C08  N07  SING  N  N   6  
WNP  C08  C09  DOUB  Y  N   7  
WNP  N07  C05  SING  N  N   8  
WNP  F03  C02  SING  N  N   9  
WNP  C10  C09  SING  Y  N  10  
WNP  C05  C02  SING  N  N  11  
WNP  C05  O06  DOUB  N  N  12  
WNP  C02  F01  SING  N  N  13  
WNP  C02  F04  SING  N  N  14  
WNP  C10  H1   SING  N  N  15  
WNP  C09  H2   SING  N  N  16  
WNP  C11  H3   SING  N  N  17  
WNP  C14  H4   SING  N  N  18  
WNP  N07  H5   SING  N  N  19  
#   #
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
WNP  SMILES            ACDLabs               12.01  "c1cc(NC(C(F)(F)F)=O)cc(c1)Cl"  
WNP  InChI             InChI                 1.03   "InChI=1S/C8H5ClF3NO/c9-5-2-1-3-6(4-5)13-7(14)8(10,11)12/h1-4H,(H,13,14)"  
WNP  InChIKey          InChI                 1.03   VRKVCIVKSRGSLU-UHFFFAOYSA-N  
WNP  SMILES_CANONICAL  CACTVS                3.385  "FC(F)(F)C(=O)Nc1cccc(Cl)c1"  
WNP  SMILES            CACTVS                3.385  "FC(F)(F)C(=O)Nc1cccc(Cl)c1"  
WNP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)Cl)NC(=O)C(F)(F)F"  
WNP  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)Cl)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
WNP  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(3-chlorophenyl)-2,2,2-trifluoroacetamide"  
WNP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(3-chlorophenyl)-2,2,2-tris(fluoranyl)ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WNP  "Create component"  2020-10-30  RCSB  
WNP  "Initial release"   2020-11-11  RCSB  
##
