data_PJS
#

_chem_comp.id                                   PJS
_chem_comp.name                                 "N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpyrimidine-4-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H13 Cl F N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-12
_chem_comp.pdbx_modified_date                   2020-10-02
_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                       293.724
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PJS
_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       5QTJ
_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
PJS  C1    C1   C   0  1  N  N  N   4.853  17.395  -12.548   4.267   2.339  -0.974  C1    PJS   1  
PJS  C2    C2   C   0  1  Y  N  N   3.830  17.922  -13.551   3.902   0.929  -0.585  C2    PJS   2  
PJS  C11   C3   C   0  1  N  N  N  -2.125  19.116  -13.238  -1.226  -0.065   1.484  C11   PJS   3  
PJS  C12   C4   C   0  1  Y  N  N  -3.001  18.234  -14.142  -2.190  -0.255   0.341  C12   PJS   4  
PJS  C13   C5   C   0  1  Y  N  N  -3.574  17.070  -13.618  -2.399  -1.519  -0.185  C13   PJS   5  
PJS  C15   C6   C   0  1  Y  N  N  -4.390  16.256  -14.403  -3.284  -1.692  -1.235  C15   PJS   6  
PJS  C16   C7   C   0  1  Y  N  N  -4.648  16.595  -15.730  -3.959  -0.605  -1.758  C16   PJS   7  
PJS  C17   C8   C   0  1  Y  N  N  -4.087  17.758  -16.260  -3.750   0.656  -1.232  C17   PJS   8  
PJS  C18   C9   C   0  1  Y  N  N  -3.272  18.574  -15.471  -2.870   0.831  -0.179  C18   PJS   9  
PJS  C10   C10  C   0  1  N  N  N  -0.279  20.639  -14.097   0.536   1.579   0.691  C10   PJS  10  
PJS  C4    C11  C   0  1  Y  N  N   3.343  18.899  -15.617   4.527  -1.273  -0.378  C4    PJS  11  
PJS  C5    C12  C   0  1  Y  N  N   1.977  18.854  -15.324   3.259  -1.581   0.094  C5    PJS  12  
PJS  C6    C13  C   0  1  Y  N  N   1.566  18.321  -14.099   2.328  -0.548   0.211  C6    PJS  13  
PJS  C7    C14  C   0  1  N  N  N   0.102  18.242  -13.703   0.957  -0.821   0.710  C7    PJS  14  
PJS  F14   F1   F   0  1  N  N  N  -3.348  16.715  -12.357  -1.739  -2.582   0.325  F14   PJS  15  
PJS  N20   N1   N   0  1  Y  N  N   2.517  17.873  -13.251   2.687   0.684  -0.142  N20   PJS  16  
PJS  N3    N2   N   0  1  Y  N  N   4.241  18.432  -14.728   4.807  -0.023  -0.703  N3    PJS  17  
PJS  N9    N3   N   0  1  N  N  N  -0.739  19.313  -13.676   0.113   0.201   0.954  N9    PJS  18  
PJS  O8    O1   O   0  1  N  N  N  -0.276  17.140  -13.340   0.595  -1.965   0.898  O8    PJS  19  
PJS  CL19  CL1  CL  0  0  N  N  N  -2.602  20.020  -16.195  -2.608   2.415   0.480  CL19  PJS  20  
PJS  H1    H1   H   0  1  N  N  N   5.866  17.515  -12.959   4.669   2.863  -0.107  H1    PJS  21  
PJS  H2    H2   H   0  1  N  N  N   4.770  17.961  -11.608   5.019   2.314  -1.763  H2    PJS  22  
PJS  H3    H3   H   0  1  N  N  N   4.660  16.330  -12.353   3.379   2.858  -1.334  H3    PJS  23  
PJS  H4    H4   H   0  1  N  N  N  -2.600  20.106  -13.172  -1.549   0.778   2.095  H4    PJS  24  
PJS  H5    H5   H   0  1  N  N  N  -2.100  18.654  -12.240  -1.203  -0.968   2.094  H5    PJS  25  
PJS  H6    H6   H   0  1  N  N  N  -4.823  15.361  -13.982  -3.448  -2.678  -1.646  H6    PJS  26  
PJS  H7    H7   H   0  1  N  N  N  -5.276  15.964  -16.342  -4.649  -0.740  -2.577  H7    PJS  27  
PJS  H8    H8   H   0  1  N  N  N  -4.284  18.029  -17.287  -4.277   1.506  -1.642  H8    PJS  28  
PJS  H9    H9   H   0  1  N  N  N  -1.103  21.361  -14.001   0.373   1.814  -0.361  H9    PJS  29  
PJS  H10   H10  H   0  1  N  N  N   0.561  20.955  -13.461  -0.046   2.263   1.309  H10   PJS  30  
PJS  H11   H11  H   0  1  N  N  N   0.051  20.597  -15.145   1.595   1.686   0.927  H11   PJS  31  
PJS  H12   H12  H   0  1  N  N  N   3.679  19.309  -16.558   5.275  -2.046  -0.481  H12   PJS  32  
PJS  H13   H13  H   0  1  N  N  N   1.251  19.225  -16.032   3.000  -2.594   0.368  H13   PJS  33  
#   #
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
PJS  C17   C16  DOUB  Y  N   1  
PJS  C17   C18  SING  Y  N   2  
PJS  CL19  C18  SING  N  N   3  
PJS  C16   C15  SING  Y  N   4  
PJS  C4    C5   DOUB  Y  N   5  
PJS  C4    N3   SING  Y  N   6  
PJS  C18   C12  DOUB  Y  N   7  
PJS  C5    C6   SING  Y  N   8  
PJS  N3    C2   DOUB  Y  N   9  
PJS  C15   C13  DOUB  Y  N  10  
PJS  C12   C13  SING  Y  N  11  
PJS  C12   C11  SING  N  N  12  
PJS  C6    C7   SING  N  N  13  
PJS  C6    N20  DOUB  Y  N  14  
PJS  C10   N9   SING  N  N  15  
PJS  C7    N9   SING  N  N  16  
PJS  C7    O8   DOUB  N  N  17  
PJS  N9    C11  SING  N  N  18  
PJS  C13   F14  SING  N  N  19  
PJS  C2    N20  SING  Y  N  20  
PJS  C2    C1   SING  N  N  21  
PJS  C1    H1   SING  N  N  22  
PJS  C1    H2   SING  N  N  23  
PJS  C1    H3   SING  N  N  24  
PJS  C11   H4   SING  N  N  25  
PJS  C11   H5   SING  N  N  26  
PJS  C15   H6   SING  N  N  27  
PJS  C16   H7   SING  N  N  28  
PJS  C17   H8   SING  N  N  29  
PJS  C10   H9   SING  N  N  30  
PJS  C10   H10  SING  N  N  31  
PJS  C10   H11  SING  N  N  32  
PJS  C4    H12  SING  N  N  33  
PJS  C5    H13  SING  N  N  34  
#   #
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
PJS  SMILES            ACDLabs               12.01  "Cc1nc(ccn1)C(N(Cc2c(F)cccc2Cl)C)=O"  
PJS  InChI             InChI                 1.03   "InChI=1S/C14H13ClFN3O/c1-9-17-7-6-13(18-9)14(20)19(2)8-10-11(15)4-3-5-12(10)16/h3-7H,8H2,1-2H3"  
PJS  InChIKey          InChI                 1.03   MOTYBLMYPYOWBD-UHFFFAOYSA-N  
PJS  SMILES_CANONICAL  CACTVS                3.385  "CN(Cc1c(F)cccc1Cl)C(=O)c2ccnc(C)n2"  
PJS  SMILES            CACTVS                3.385  "CN(Cc1c(F)cccc1Cl)C(=O)c2ccnc(C)n2"  
PJS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1nccc(n1)C(=O)N(C)Cc2c(cccc2Cl)F"  
PJS  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1nccc(n1)C(=O)N(C)Cc2c(cccc2Cl)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
PJS  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpyrimidine-4-carboxamide"  
PJS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-~{N},2-dimethyl-pyrimidine-4-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
PJS  "Create component"  2019-08-12  RCSB  
PJS  "Initial release"   2020-10-07  RCSB  
##
