data_JWY
#

_chem_comp.id                                   JWY
_chem_comp.name                                 "N-{4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-N'-phenylurea"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H21 Cl F N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-10-05
_chem_comp.pdbx_modified_date                   2019-07-26
_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                       465.907
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JWY
_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       6MOB
_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
JWY  C1   C1   C   0  1  Y  N  N  16.171  -17.146   4.758  -1.245  -1.141   0.397  C1   JWY   1  
JWY  C2   C2   C   0  1  Y  N  N  15.868  -18.501   4.521   0.032  -1.680   0.259  C2   JWY   2  
JWY  C3   C3   C   0  1  Y  N  N  14.757  -19.069   5.134   0.199  -3.065   0.191  C3   JWY   3  
JWY  C4   C4   C   0  1  Y  N  N  13.921  -18.367   5.991  -0.902  -3.897   0.261  C4   JWY   4  
JWY  C5   C5   C   0  1  Y  N  N  15.338  -16.438   5.632  -2.344  -1.983   0.466  C5   JWY   5  
JWY  C6   C6   C   0  1  Y  N  N  14.203  -17.035   6.221  -2.171  -3.361   0.398  C6   JWY   6  
JWY  C8   C7   C   0  1  N  N  N  16.732  -19.316   3.629   1.211  -0.786   0.183  C8   JWY   7  
JWY  C11  C8   C   0  1  N  N  N  16.291  -19.642   2.357   1.684  -0.174   1.312  C11  JWY   8  
JWY  C12  C9   C   0  1  Y  N  N  17.138  -20.435   1.538   2.815   0.671   1.214  C12  JWY   9  
JWY  C13  C10  C   0  1  Y  N  N  18.395  -20.842   1.960   3.439   0.872  -0.037  C13  JWY  10  
JWY  C15  C11  C   0  1  N  N  N  18.072  -19.754   4.047   1.882  -0.557  -1.099  C15  JWY  11  
JWY  C16  C12  C   0  1  Y  N  N  19.198  -21.632   1.087   4.548   1.707  -0.095  C16  JWY  12  
JWY  C17  C13  C   0  1  Y  N  N  18.693  -21.966  -0.187   4.995   2.309   1.073  C17  JWY  13  
JWY  C19  C14  C   0  1  Y  N  N  16.674  -20.783   0.234   3.333   1.318   2.343  C19  JWY  14  
JWY  C21  C15  C   0  1  N  N  N  20.218  -20.874   3.655   3.619   0.473  -2.456  C21  JWY  15  
JWY  O20  O1   O   0  1  N  N  N  18.495  -19.448   5.209   1.468  -1.103  -2.106  O20  JWY  16  
JWY  N14  N1   N   0  1  N  N  N  18.857  -20.498   3.206   2.957   0.252  -1.167  N14  JWY  17  
JWY  C22  C16  C   0  1  N  N  N  20.451  -22.284   4.162   4.713  -0.577  -2.654  C22  JWY  18  
JWY  N18  N2   N   0  1  Y  N  N  17.486  -21.534  -0.568   4.386   2.099   2.235  N18  JWY  19  
JWY  N32  N3   N   0  1  N  N  N  19.402  -22.701  -1.085   6.101   3.145   1.027  N32  JWY  20  
JWY  C33  C17  C   0  1  N  N  N  20.607  -23.463  -0.718   6.785   3.386  -0.247  C33  JWY  21  
JWY  CL9  CL1  CL  0  0  N  N  N  14.316  -20.750   4.843   1.788  -3.740   0.019  CL9  JWY  22  
JWY  F10  F1   F   0  1  N  N  N  13.387  -16.276   7.026  -3.243  -4.180   0.465  F10  JWY  23  
JWY  N7   N4   N   0  1  N  N  N  15.464  -15.064   5.846  -3.630  -1.445   0.610  N7   JWY  24  
JWY  C23  C18  C   0  1  N  N  N  16.066  -14.154   5.029  -3.867  -0.163   0.269  C23  JWY  25  
JWY  O31  O2   O   0  1  N  N  N  16.748  -14.512   4.048  -2.991   0.498  -0.257  O31  JWY  26  
JWY  N24  N5   N   0  1  N  N  N  15.897  -12.862   5.395  -5.074   0.387   0.509  N24  JWY  27  
JWY  C25  C19  C   0  1  Y  N  N  16.499  -11.713   4.843  -5.357   1.679   0.053  C25  JWY  28  
JWY  C26  C20  C   0  1  Y  N  N  16.541  -10.574   5.663  -4.806   2.134  -1.138  C26  JWY  29  
JWY  C27  C21  C   0  1  Y  N  N  17.153   -9.379   5.202  -5.088   3.410  -1.585  C27  JWY  30  
JWY  C28  C22  C   0  1  Y  N  N  17.743   -9.314   3.922  -5.917   4.235  -0.847  C28  JWY  31  
JWY  C29  C23  C   0  1  Y  N  N  17.695  -10.464   3.107  -6.467   3.786   0.339  C29  JWY  32  
JWY  C30  C24  C   0  1  Y  N  N  17.098  -11.658   3.551  -6.194   2.509   0.789  C30  JWY  33  
JWY  H1   H1   H   0  1  N  N  N  17.016  -16.670   4.282  -1.378  -0.071   0.454  H1   JWY  34  
JWY  H2   H2   H   0  1  N  N  N  13.077  -18.847   6.463  -0.771  -4.967   0.209  H2   JWY  35  
JWY  H3   H3   H   0  1  N  N  N  15.330  -19.303   1.998   1.200  -0.332   2.264  H3   JWY  36  
JWY  H4   H4   H   0  1  N  N  N  20.176  -21.969   1.396   5.053   1.886  -1.033  H4   JWY  37  
JWY  H5   H5   H   0  1  N  N  N  15.703  -20.460  -0.111   2.867   1.174   3.306  H5   JWY  38  
JWY  H6   H6   H   0  1  N  N  N  20.895  -20.720   2.802   2.886   0.391  -3.259  H6   JWY  39  
JWY  H7   H7   H   0  1  N  N  N  20.492  -20.187   4.469   4.063   1.469  -2.469  H7   JWY  40  
JWY  H8   H8   H   0  1  N  N  N  21.505  -22.400   4.454   5.446  -0.495  -1.851  H8   JWY  41  
JWY  H9   H9   H   0  1  N  N  N  19.807  -22.471   5.034   4.269  -1.572  -2.641  H9   JWY  42  
JWY  H10  H10  H   0  1  N  N  N  20.210  -23.004   3.366   5.206  -0.412  -3.613  H10  JWY  43  
JWY  H11  H11  H   0  1  N  N  N  19.686  -22.063  -1.801   6.422   3.570   1.837  H11  JWY  44  
JWY  H12  H12  H   0  1  N  N  N  21.004  -23.974  -1.608   6.087   3.833  -0.955  H12  JWY  45  
JWY  H13  H13  H   0  1  N  N  N  21.368  -22.776  -0.320   7.623   4.064  -0.086  H13  JWY  46  
JWY  H14  H14  H   0  1  N  N  N  20.350  -24.209   0.049   7.152   2.441  -0.646  H14  JWY  47  
JWY  H15  H15  H   0  1  N  N  N  15.069  -14.708   6.693  -4.350  -1.995   0.957  H15  JWY  48  
JWY  H16  H16  H   0  1  N  N  N  15.265  -12.702   6.153  -5.746  -0.113   0.997  H16  JWY  49  
JWY  H17  H17  H   0  1  N  N  N  16.105  -10.607   6.651  -4.158   1.490  -1.714  H17  JWY  50  
JWY  H18  H18  H   0  1  N  N  N  17.167   -8.508   5.840  -4.660   3.764  -2.511  H18  JWY  51  
JWY  H19  H19  H   0  1  N  N  N  18.218   -8.408   3.576  -6.136   5.233  -1.199  H19  JWY  52  
JWY  H20  H20  H   0  1  N  N  N  18.127  -10.427   2.118  -7.117   4.431   0.911  H20  JWY  53  
JWY  H21  H21  H   0  1  N  N  N  17.094  -12.531   2.915  -6.623   2.158   1.715  H21  JWY  54  
#   #
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
JWY  N32  C33  SING  N  N   1  
JWY  N32  C17  SING  N  N   2  
JWY  N18  C17  DOUB  Y  N   3  
JWY  N18  C19  SING  Y  N   4  
JWY  C17  C16  SING  Y  N   5  
JWY  C19  C12  DOUB  Y  N   6  
JWY  C16  C13  DOUB  Y  N   7  
JWY  C12  C13  SING  Y  N   8  
JWY  C12  C11  SING  N  N   9  
JWY  C13  N14  SING  N  N  10  
JWY  C11  C8   DOUB  N  N  11  
JWY  C29  C30  DOUB  Y  N  12  
JWY  C29  C28  SING  Y  N  13  
JWY  N14  C21  SING  N  N  14  
JWY  N14  C15  SING  N  N  15  
JWY  C30  C25  SING  Y  N  16  
JWY  C8   C15  SING  N  N  17  
JWY  C8   C2   SING  N  N  18  
JWY  C21  C22  SING  N  N  19  
JWY  C28  C27  DOUB  Y  N  20  
JWY  C15  O20  DOUB  N  N  21  
JWY  O31  C23  DOUB  N  N  22  
JWY  C2   C1   DOUB  Y  N  23  
JWY  C2   C3   SING  Y  N  24  
JWY  C1   C5   SING  Y  N  25  
JWY  CL9  C3   SING  N  N  26  
JWY  C25  N24  SING  N  N  27  
JWY  C25  C26  DOUB  Y  N  28  
JWY  C23  N24  SING  N  N  29  
JWY  C23  N7   SING  N  N  30  
JWY  C3   C4   DOUB  Y  N  31  
JWY  C27  C26  SING  Y  N  32  
JWY  C5   N7   SING  N  N  33  
JWY  C5   C6   DOUB  Y  N  34  
JWY  C4   C6   SING  Y  N  35  
JWY  C6   F10  SING  N  N  36  
JWY  C1   H1   SING  N  N  37  
JWY  C4   H2   SING  N  N  38  
JWY  C11  H3   SING  N  N  39  
JWY  C16  H4   SING  N  N  40  
JWY  C19  H5   SING  N  N  41  
JWY  C21  H6   SING  N  N  42  
JWY  C21  H7   SING  N  N  43  
JWY  C22  H8   SING  N  N  44  
JWY  C22  H9   SING  N  N  45  
JWY  C22  H10  SING  N  N  46  
JWY  N32  H11  SING  N  N  47  
JWY  C33  H12  SING  N  N  48  
JWY  C33  H13  SING  N  N  49  
JWY  C33  H14  SING  N  N  50  
JWY  N7   H15  SING  N  N  51  
JWY  N24  H16  SING  N  N  52  
JWY  C26  H17  SING  N  N  53  
JWY  C27  H18  SING  N  N  54  
JWY  C28  H19  SING  N  N  55  
JWY  C29  H20  SING  N  N  56  
JWY  C30  H21  SING  N  N  57  
#   #
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
JWY  SMILES            ACDLabs               12.01  "c2c(NC(Nc1ccccc1)=O)c(cc(c2C=3C(=O)N(c4c(C=3)cnc(c4)NC)CC)Cl)F"  
JWY  InChI             InChI                 1.03   "InChI=1S/C24H21ClFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33)"  
JWY  InChIKey          InChI                 1.03   VWSRPILDGFSBIY-UHFFFAOYSA-N  
JWY  SMILES_CANONICAL  CACTVS                3.385  "CCN1C(=O)C(=Cc2cnc(NC)cc12)c3cc(NC(=O)Nc4ccccc4)c(F)cc3Cl"  
JWY  SMILES            CACTVS                3.385  "CCN1C(=O)C(=Cc2cnc(NC)cc12)c3cc(NC(=O)Nc4ccccc4)c(F)cc3Cl"  
JWY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCN1c2cc(ncc2C=C(C1=O)c3cc(c(cc3Cl)F)NC(=O)Nc4ccccc4)NC"  
JWY  SMILES            "OpenEye OEToolkits"  2.0.6  "CCN1c2cc(ncc2C=C(C1=O)c3cc(c(cc3Cl)F)NC(=O)Nc4ccccc4)NC"  
#   #
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
JWY  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-N'-phenylurea"  
JWY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "1-[4-chloranyl-5-[1-ethyl-7-(methylamino)-2-oxidanylidene-1,6-naphthyridin-3-yl]-2-fluoranyl-phenyl]-3-phenyl-urea"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JWY  "Create component"  2018-10-05  RCSB  
JWY  "Initial release"   2019-07-31  RCSB  
##
