data_UMY
#

_chem_comp.id                                   UMY
_chem_comp.name                                 "7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-5-fluoro-8-methylnaphthalene-2-carbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H18 F N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-25
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       431.416
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UMY
_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       6X4B
_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
UMY  CAH  C1   C  0  1  Y  N  N  457.387   5.497  121.651   2.842   1.625  -0.854  CAH  UMY   1  
UMY  CAI  C2   C  0  1  Y  N  N  458.076   5.125  122.840   3.585   0.452  -0.624  CAI  UMY   2  
UMY  CAJ  C3   C  0  1  Y  N  N  458.822   3.959  122.845   3.144  -0.470   0.359  CAJ  UMY   3  
UMY  CAK  C4   C  0  1  Y  N  N  458.886   3.165  121.676   1.973  -0.198   1.086  CAK  UMY   4  
UMY  CAL  C5   C  0  1  Y  N  N  458.204   3.537  120.509   1.270   0.959   0.835  CAL  UMY   5  
UMY  CAM  C6   C  0  1  Y  N  N  457.449   4.707  120.492   1.710   1.864  -0.135  CAM  UMY   6  
UMY  CAY  C7   C  0  1  Y  N  N  458.015   5.939  124.043   4.756   0.184  -1.355  CAY  UMY   7  
UMY  CAZ  C8   C  0  1  Y  N  N  458.695   5.544  125.159   5.459  -0.953  -1.119  CAZ  UMY   8  
UMY  CBA  C9   C  0  1  Y  N  N  459.468   4.332  125.161   5.033  -1.877  -0.147  CBA  UMY   9  
UMY  CBB  C10  C  0  1  Y  N  N  459.538   3.544  124.023   3.883  -1.641   0.590  CBB  UMY  10  
UMY  CBC  C11  C  0  1  N  N  N  460.214   3.917  126.415   5.792  -3.069   0.082  CBC  UMY  11  
UMY  NBD  N1   N  0  1  N  N  N  460.784   3.595  127.371   6.394  -4.015   0.264  NBD  UMY  12  
UMY  C0P  C12  C  0  1  N  N  N  455.166   0.555  120.514  -2.401  -1.955  -0.283  C0P  UMY  13  
UMY  C00  C13  C  0  1  Y  N  N  457.018   3.748  115.997  -2.273   3.351  -0.180  C00  UMY  14  
UMY  C0D  C14  C  0  1  N  N  N  454.765   2.121  117.403  -2.731   1.035  -1.500  C0D  UMY  15  
UMY  C0E  C15  C  0  1  N  N  N  454.000   1.344  118.509  -2.818  -0.368  -2.103  C0E  UMY  16  
UMY  C0K  C16  C  0  1  N  N  N  455.164  -0.906  118.546  -4.620  -1.526  -0.953  C0K  UMY  17  
UMY  C0N  C17  C  0  1  N  N  N  456.300  -1.606  120.582  -4.236  -3.046   0.780  C0N  UMY  18  
UMY  C0O  C18  C  0  1  N  N  N  455.897  -0.347  121.220  -2.844  -2.821   0.653  C0O  UMY  19  
UMY  N0H  N2   N  0  1  N  N  N  454.795   0.276  119.166  -3.299  -1.308  -1.087  N0H  UMY  20  
UMY  N0M  N3   N  0  1  N  N  N  455.892  -1.766  119.300  -5.089  -2.383  -0.028  N0M  UMY  21  
UMY  O0A  O1   O  0  1  N  N  N  458.277   2.715  119.321   0.138   1.223   1.538  O0A  UMY  22  
UMY  O0B  O2   O  0  1  N  N  N  456.052   2.427  117.931  -1.739   1.051  -0.471  O0B  UMY  23  
UMY  O0Q  O3   O  0  1  N  N  N  454.879  -1.208  117.387  -5.400  -0.939  -1.677  O0Q  UMY  24  
UMY  O0S  O4   O  0  1  N  N  N  456.959  -2.479  121.139  -4.660  -3.822   1.616  O0S  UMY  25  
UMY  C01  C19  C  0  1  Y  N  N  458.146   4.453  115.513  -2.068   4.549   0.477  C01  UMY  26  
UMY  C02  C20  C  0  1  Y  N  N  459.312   4.581  116.296  -1.128   4.635   1.487  C02  UMY  27  
UMY  C03  C21  C  0  1  Y  N  N  459.359   3.995  117.579  -0.388   3.523   1.844  C03  UMY  28  
UMY  C04  C22  C  0  1  Y  N  N  458.234   3.283  118.075  -0.589   2.318   1.188  C04  UMY  29  
UMY  C05  C23  C  0  1  Y  N  N  457.053   3.149  117.298  -1.535   2.232   0.172  C05  UMY  30  
UMY  C31  C24  C  0  1  N  N  N  459.708   1.902  121.713   1.488  -1.167   2.134  C31  UMY  31  
UMY  F32  F1   F  0  1  N  N  N  456.663   6.619  121.627   3.254   2.515  -1.783  F32  UMY  32  
UMY  H1   H1   H  0  1  N  N  N  456.918   5.003  119.599   1.145   2.766  -0.316  H1   UMY  33  
UMY  H2   H2   H  0  1  N  N  N  457.436   6.850  124.054   5.096   0.883  -2.105  H2   UMY  34  
UMY  H3   H3   H  0  1  N  N  N  458.652   6.150  126.052   6.357  -1.152  -1.686  H3   UMY  35  
UMY  H4   H4   H  0  1  N  N  N  460.120   2.634  124.020   3.559  -2.352   1.335  H4   UMY  36  
UMY  H5   H5   H  0  1  N  N  N  454.866   1.485  120.975  -1.342  -1.771  -0.394  H5   UMY  37  
UMY  H6   H6   H  0  1  N  N  N  456.132   3.662  115.386  -3.011   3.285  -0.966  H6   UMY  38  
UMY  H7   H7   H  0  1  N  N  N  454.229   3.048  117.151  -2.459   1.749  -2.278  H7   UMY  39  
UMY  H8   H8   H  0  1  N  N  N  454.864   1.498  116.502  -3.697   1.309  -1.077  H8   UMY  40  
UMY  H9   H9   H  0  1  N  N  N  453.685   2.063  119.280  -3.509  -0.359  -2.946  H9   UMY  41  
UMY  H10  H10  H  0  1  N  N  N  453.112   0.882  118.054  -1.831  -0.678  -2.446  H10  UMY  42  
UMY  H11  H11  H  0  1  N  N  N  456.179  -0.139  122.242  -2.146  -3.336   1.297  H11  UMY  43  
UMY  H12  H12  H  0  1  N  N  N  456.160  -2.621  118.857  -6.044  -2.529   0.056  H12  UMY  44  
UMY  H13  H13  H  0  1  N  N  N  458.113   4.899  114.530  -2.644   5.420   0.202  H13  UMY  45  
UMY  H14  H14  H  0  1  N  N  N  460.164   5.125  115.916  -0.970   5.573   1.999  H14  UMY  46  
UMY  H15  H15  H  0  1  N  N  N  460.249   4.088  118.183   0.346   3.593   2.632  H15  UMY  47  
UMY  H16  H16  H  0  1  N  N  N  460.740   2.127  121.406   1.928  -0.909   3.098  H16  UMY  48  
UMY  H17  H17  H  0  1  N  N  N  459.710   1.496  122.735   0.402  -1.114   2.204  H17  UMY  49  
UMY  H18  H18  H  0  1  N  N  N  459.274   1.162  121.025   1.786  -2.179   1.859  H18  UMY  50  
#   #
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
UMY  C01  C00  DOUB  Y  N   1  
UMY  C01  C02  SING  Y  N   2  
UMY  C00  C05  SING  Y  N   3  
UMY  C02  C03  DOUB  Y  N   4  
UMY  C05  O0B  SING  N  N   5  
UMY  C05  C04  DOUB  Y  N   6  
UMY  O0Q  C0K  DOUB  N  N   7  
UMY  C0D  O0B  SING  N  N   8  
UMY  C0D  C0E  SING  N  N   9  
UMY  C03  C04  SING  Y  N  10  
UMY  C04  O0A  SING  N  N  11  
UMY  C0E  N0H  SING  N  N  12  
UMY  C0K  N0H  SING  N  N  13  
UMY  C0K  N0M  SING  N  N  14  
UMY  N0H  C0P  SING  N  N  15  
UMY  N0M  C0N  SING  N  N  16  
UMY  O0A  CAL  SING  N  N  17  
UMY  CAM  CAL  DOUB  Y  N  18  
UMY  CAM  CAH  SING  Y  N  19  
UMY  CAL  CAK  SING  Y  N  20  
UMY  C0P  C0O  DOUB  N  N  21  
UMY  C0N  O0S  DOUB  N  N  22  
UMY  C0N  C0O  SING  N  N  23  
UMY  F32  CAH  SING  N  N  24  
UMY  CAH  CAI  DOUB  Y  N  25  
UMY  CAK  C31  SING  N  N  26  
UMY  CAK  CAJ  DOUB  Y  N  27  
UMY  CAI  CAJ  SING  Y  N  28  
UMY  CAI  CAY  SING  Y  N  29  
UMY  CAJ  CBB  SING  Y  N  30  
UMY  CBB  CBA  DOUB  Y  N  31  
UMY  CAY  CAZ  DOUB  Y  N  32  
UMY  CAZ  CBA  SING  Y  N  33  
UMY  CBA  CBC  SING  N  N  34  
UMY  CBC  NBD  TRIP  N  N  35  
UMY  CAM  H1   SING  N  N  36  
UMY  CAY  H2   SING  N  N  37  
UMY  CAZ  H3   SING  N  N  38  
UMY  CBB  H4   SING  N  N  39  
UMY  C0P  H5   SING  N  N  40  
UMY  C00  H6   SING  N  N  41  
UMY  C0D  H7   SING  N  N  42  
UMY  C0D  H8   SING  N  N  43  
UMY  C0E  H9   SING  N  N  44  
UMY  C0E  H10  SING  N  N  45  
UMY  C0O  H11  SING  N  N  46  
UMY  N0M  H12  SING  N  N  47  
UMY  C01  H13  SING  N  N  48  
UMY  C02  H14  SING  N  N  49  
UMY  C03  H15  SING  N  N  50  
UMY  C31  H16  SING  N  N  51  
UMY  C31  H17  SING  N  N  52  
UMY  C31  H18  SING  N  N  53  
#   #
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
UMY  SMILES            ACDLabs               12.01  "c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)F"  
UMY  InChI             InChI                 1.03   "InChI=1S/C24H18FN3O4/c1-15-18-12-16(14-26)6-7-17(18)19(25)13-22(15)32-21-5-3-2-4-20(21)31-11-10-28-9-8-23(29)27-24(28)30/h2-9,12-13H,10-11H2,1H3,(H,27,29,30)"  
UMY  InChIKey          InChI                 1.03   OIPOKGOOHCBAPR-UHFFFAOYSA-N  
UMY  SMILES_CANONICAL  CACTVS                3.385  "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(F)c4ccc(cc14)C#N"  
UMY  SMILES            CACTVS                3.385  "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(F)c4ccc(cc14)C#N"  
UMY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)F)C#N"  
UMY  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)F)C#N"  
#   #
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
UMY  "SYSTEMATIC NAME"  ACDLabs               12.01  "7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-5-fluoro-8-methylnaphthalene-2-carbonitrile"  
UMY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "7-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]-5-fluoranyl-8-methyl-naphthalene-2-carbonitrile"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UMY  "Create component"  2020-05-25  RCSB  
UMY  "Initial release"   2020-07-22  RCSB  
##
