data_9UV
#

_chem_comp.id                                   9UV
_chem_comp.name                                 "(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H27 Cl N4 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-10-29
_chem_comp.pdbx_modified_date                   2022-03-11
_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                       538.979
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9UV
_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       7SNP
_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
9UV  C17   C1   C   0  1  N  N  N  470.249  -18.081  129.929  -7.473   4.017   1.587  C17   9UV   1  
9UV  C15   C2   C   0  1  N  N  N  469.463  -17.636  128.827  -6.561   3.363   0.697  C15   9UV   2  
9UV  C00   C3   C   0  1  Y  N  N  466.092  -18.541  119.817   1.712  -0.130   1.288  C00   9UV   3  
9UV  C01   C4   C   0  1  Y  N  N  467.084  -17.814  119.123   1.959   1.193   0.954  C01   9UV   4  
9UV  C02   C5   C   0  1  Y  N  N  468.293  -17.500  119.819   0.939   1.981   0.439  C02   9UV   5  
9UV  C03   C6   C   0  1  Y  N  N  468.480  -17.903  121.157  -0.323   1.449   0.257  C03   9UV   6  
9UV  C04   C7   C   0  1  Y  N  N  467.472  -18.624  121.840  -0.573   0.127   0.589  C04   9UV   7  
9UV  C05   C8   C   0  1  Y  N  N  466.259  -18.952  121.161   0.447  -0.665   1.106  C05   9UV   8  
9UV  O0A   O1   O   0  1  N  N  N  467.696  -19.007  123.140  -1.816  -0.396   0.409  O0A   9UV   9  
9UV  O0B   O2   O   0  1  N  N  N  465.174  -19.647  121.657   0.205  -1.964   1.428  O0B   9UV  10  
9UV  C0C   C9   C   0  1  Y  N  N  467.699  -18.166  124.231  -2.787   0.419  -0.081  C0C   9UV  11  
9UV  C0D   C10  C   0  1  Y  N  N  467.159  -16.859  124.274  -2.897   0.620  -1.451  C0D   9UV  12  
9UV  C0E   C11  C   0  1  Y  N  N  467.241  -16.115  125.463  -3.883   1.449  -1.958  C0E   9UV  13  
9UV  C0F   C12  C   0  1  Y  N  N  467.851  -16.653  126.615  -4.765   2.081  -1.104  C0F   9UV  14  
9UV  C0G   C13  C   0  1  Y  N  N  468.411  -17.956  126.614  -4.662   1.884   0.276  C0G   9UV  15  
9UV  C0H   C14  C   0  1  Y  N  N  468.310  -18.688  125.395  -3.669   1.043   0.785  C0H   9UV  16  
9UV  CL0J  CL1  CL  0  0  N  N  N  466.576  -14.536  125.484  -4.011   1.694  -3.671  CL0J  9UV  17  
9UV  C0M   C15  C   0  1  N  N  N  469.020  -18.444  127.836  -5.600   2.556   1.191  C0M   9UV  18  
9UV  C0O   C16  C   0  1  N  N  N  464.339  -20.468  120.855   1.300  -2.719   1.949  C0O   9UV  19  
9UV  C0P   C17  C   0  1  N  N  N  463.482  -21.367  121.764   0.839  -4.146   2.250  C0P   9UV  20  
9UV  N0S   N1   N   0  1  N  N  N  464.332  -22.208  122.637   0.468  -4.814   0.999  N0S   9UV  21  
9UV  C0V   C18  C   0  1  N  N  N  464.807  -23.420  122.211  -0.798  -4.732   0.550  C0V   9UV  22  
9UV  N0W   N2   N   0  1  N  N  N  465.574  -24.104  123.094  -1.166  -5.335  -0.595  N0W   9UV  23  
9UV  C0X   C19  C   0  1  N  N  N  465.930  -23.732  124.347  -0.265  -6.035  -1.314  C0X   9UV  24  
9UV  C0Y   C20  C   0  1  N  N  N  465.412  -22.426  124.781   1.070  -6.130  -0.853  C0Y   9UV  25  
9UV  C0Z   C21  C   0  1  N  N  N  464.636  -21.707  123.932   1.413  -5.510   0.296  C0Z   9UV  26  
9UV  O10   O3   O   0  1  N  N  N  464.565  -23.885  121.101  -1.620  -4.104   1.188  O10   9UV  27  
9UV  O12   O4   O   0  1  N  N  N  466.638  -24.461  125.040  -0.598  -6.582  -2.351  O12   9UV  28  
9UV  N19   N3   N   0  1  N  N  N  470.898  -18.437  130.818  -8.197   4.535   2.292  N19   9UV  29  
9UV  O07   O5   O   0  1  N  N  N  466.776  -17.473  117.814   3.200   1.719   1.132  O07   9UV  30  
9UV  C1A   C22  C   0  1  N  N  N  465.452  -17.589  117.289   3.383   3.088   0.767  C1A   9UV  31  
9UV  C1B   C23  C   0  1  N  N  N  465.306  -16.593  116.125   4.832   3.498   1.037  C1B   9UV  32  
9UV  N1E   N4   N   0  1  N  N  N  464.366  -17.001  115.059   5.730   2.720   0.174  N1E   9UV  33  
9UV  C1H   C24  C   0  1  N  N  N  464.676  -16.330  113.776   5.689   3.214  -1.210  C1H   9UV  34  
9UV  C1I   C25  C   0  1  N  N  N  464.279  -18.472  114.892   7.105   2.737   0.693  C1I   9UV  35  
9UV  C1J   C26  C   0  1  N  N  N  463.732  -16.803  112.641   6.591   2.339  -2.085  C1J   9UV  36  
9UV  C1N   C27  C   0  1  N  N  N  463.382  -18.889  113.703   7.993   1.867  -0.201  C1N   9UV  37  
9UV  O1Q   O6   O   0  1  N  N  N  463.823  -18.222  112.517   7.917   2.343  -1.548  O1Q   9UV  38  
9UV  H1    H1   H   0  1  N  N  N  469.205  -16.588  128.780  -6.645   3.513  -0.369  H1    9UV  39  
9UV  H2    H2   H   0  1  N  N  N  465.175  -18.792  119.305   2.507  -0.745   1.685  H2    9UV  40  
9UV  H3    H3   H   0  1  N  N  N  469.072  -16.948  119.314   1.133   3.011   0.180  H3    9UV  41  
9UV  H4    H4   H   0  1  N  N  N  469.401  -17.659  121.665  -1.115   2.064  -0.144  H4    9UV  42  
9UV  H5    H5   H   0  1  N  N  N  466.687  -16.436  123.399  -2.209   0.128  -2.124  H5    9UV  43  
9UV  H6    H6   H   0  1  N  N  N  467.893  -16.060  127.517  -5.533   2.727  -1.503  H6    9UV  44  
9UV  H7    H7   H   0  1  N  N  N  468.719  -19.687  125.359  -3.586   0.883   1.849  H7    9UV  45  
9UV  H8    H8   H   0  1  N  N  N  469.126  -19.511  127.962  -5.519   2.403   2.257  H8    9UV  46  
9UV  H9    H9   H   0  1  N  N  N  463.682  -19.835  120.241   2.105  -2.745   1.214  H9    9UV  47  
9UV  H10   H10  H   0  1  N  N  N  464.961  -21.095  120.200   1.660  -2.252   2.866  H10   9UV  48  
9UV  H11   H11  H   0  1  N  N  N  462.838  -20.733  122.392   1.649  -4.697   2.729  H11   9UV  49  
9UV  H12   H12  H   0  1  N  N  N  462.856  -22.019  121.137  -0.023  -4.117   2.915  H12   9UV  50  
9UV  H13   H13  H   0  1  N  N  N  465.919  -24.990  122.783  -2.082  -5.266  -0.905  H13   9UV  51  
9UV  H14   H14  H   0  1  N  N  N  465.646  -22.044  125.764   1.805  -6.686  -1.416  H14   9UV  52  
9UV  H15   H15  H   0  1  N  N  N  464.247  -20.748  124.242   2.428  -5.567   0.661  H15   9UV  53  
9UV  H16   H16  H   0  1  N  N  N  464.718  -17.354  118.074   3.160   3.215  -0.292  H16   9UV  54  
9UV  H17   H17  H   0  1  N  N  N  465.284  -18.614  116.925   2.712   3.714   1.357  H17   9UV  55  
9UV  H18   H18  H   0  1  N  N  N  466.298  -16.455  115.669   4.954   4.561   0.825  H18   9UV  56  
9UV  H19   H19  H   0  1  N  N  N  464.956  -15.636  116.539   5.076   3.306   2.082  H19   9UV  57  
9UV  H21   H21  H   0  1  N  N  N  465.715  -16.559  113.495   4.666   3.168  -1.583  H21   9UV  58  
9UV  H22   H22  H   0  1  N  N  N  464.562  -15.244  113.905   6.042   4.245  -1.240  H22   9UV  59  
9UV  H23   H23  H   0  1  N  N  N  463.865  -18.906  115.814   7.481   3.760   0.694  H23   9UV  60  
9UV  H24   H24  H   0  1  N  N  N  465.292  -18.867  114.723   7.116   2.344   1.709  H24   9UV  61  
9UV  H25   H25  H   0  1  N  N  N  464.030  -16.331  111.693   6.207   1.319  -2.099  H25   9UV  62  
9UV  H26   H26  H   0  1  N  N  N  462.697  -16.520  112.882   6.608   2.735  -3.101  H26   9UV  63  
9UV  H27   H27  H   0  1  N  N  N  462.339  -18.610  113.915   9.025   1.922   0.146  H27   9UV  64  
9UV  H28   H28  H   0  1  N  N  N  463.448  -19.977  113.558   7.650   0.833  -0.160  H28   9UV  65  
#   #
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
9UV  O1Q  C1J   SING  N  N   1  
9UV  O1Q  C1N   SING  N  N   2  
9UV  C1J  C1H   SING  N  N   3  
9UV  C1N  C1I   SING  N  N   4  
9UV  C1H  N1E   SING  N  N   5  
9UV  C1I  N1E   SING  N  N   6  
9UV  N1E  C1B   SING  N  N   7  
9UV  C1B  C1A   SING  N  N   8  
9UV  C1A  O07   SING  N  N   9  
9UV  O07  C01   SING  N  N  10  
9UV  C01  C00   DOUB  Y  N  11  
9UV  C01  C02   SING  Y  N  12  
9UV  C00  C05   SING  Y  N  13  
9UV  C02  C03   DOUB  Y  N  14  
9UV  C0O  O0B   SING  N  N  15  
9UV  C0O  C0P   SING  N  N  16  
9UV  O10  C0V   DOUB  N  N  17  
9UV  C03  C04   SING  Y  N  18  
9UV  C05  O0B   SING  N  N  19  
9UV  C05  C04   DOUB  Y  N  20  
9UV  C0P  N0S   SING  N  N  21  
9UV  C04  O0A   SING  N  N  22  
9UV  C0V  N0S   SING  N  N  23  
9UV  C0V  N0W   SING  N  N  24  
9UV  N0S  C0Z   SING  N  N  25  
9UV  N0W  C0X   SING  N  N  26  
9UV  O0A  C0C   SING  N  N  27  
9UV  C0Z  C0Y   DOUB  N  N  28  
9UV  C0C  C0D   DOUB  Y  N  29  
9UV  C0C  C0H   SING  Y  N  30  
9UV  C0D  C0E   SING  Y  N  31  
9UV  C0X  C0Y   SING  N  N  32  
9UV  C0X  O12   DOUB  N  N  33  
9UV  C0H  C0G   DOUB  Y  N  34  
9UV  C0E  CL0J  SING  N  N  35  
9UV  C0E  C0F   DOUB  Y  N  36  
9UV  C0G  C0F   SING  Y  N  37  
9UV  C0G  C0M   SING  N  N  38  
9UV  C0M  C15   DOUB  N  E  39  
9UV  C15  C17   SING  N  N  40  
9UV  C17  N19   TRIP  N  N  41  
9UV  C15  H1    SING  N  N  42  
9UV  C00  H2    SING  N  N  43  
9UV  C02  H3    SING  N  N  44  
9UV  C03  H4    SING  N  N  45  
9UV  C0D  H5    SING  N  N  46  
9UV  C0F  H6    SING  N  N  47  
9UV  C0H  H7    SING  N  N  48  
9UV  C0M  H8    SING  N  N  49  
9UV  C0O  H9    SING  N  N  50  
9UV  C0O  H10   SING  N  N  51  
9UV  C0P  H11   SING  N  N  52  
9UV  C0P  H12   SING  N  N  53  
9UV  N0W  H13   SING  N  N  54  
9UV  C0Y  H14   SING  N  N  55  
9UV  C0Z  H15   SING  N  N  56  
9UV  C1A  H16   SING  N  N  57  
9UV  C1A  H17   SING  N  N  58  
9UV  C1B  H18   SING  N  N  59  
9UV  C1B  H19   SING  N  N  60  
9UV  C1H  H21   SING  N  N  61  
9UV  C1H  H22   SING  N  N  62  
9UV  C1I  H23   SING  N  N  63  
9UV  C1I  H24   SING  N  N  64  
9UV  C1J  H25   SING  N  N  65  
9UV  C1J  H26   SING  N  N  66  
9UV  C1N  H27   SING  N  N  67  
9UV  C1N  H28   SING  N  N  68  
#   #
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
9UV  SMILES            ACDLabs               12.01  "N#C\C=C\c1cc(cc(Cl)c1)Oc1ccc(OCCN2CCOCC2)cc1OCCN1C=CC(=O)NC1=O"  
9UV  InChI             InChI                 1.03   "InChI=1S/C27H27ClN4O6/c28-21-16-20(2-1-6-29)17-23(18-21)38-24-4-3-22(36-14-10-31-8-12-35-13-9-31)19-25(24)37-15-11-32-7-5-26(33)30-27(32)34/h1-5,7,16-19H,8-15H2,(H,30,33,34)/b2-1+"  
9UV  InChIKey          InChI                 1.03   DTELLJHPYARPQX-OWOJBTEDSA-N  
9UV  SMILES_CANONICAL  CACTVS                3.385  "Clc1cc(Oc2ccc(OCCN3CCOCC3)cc2OCCN4C=CC(=O)NC4=O)cc(\C=C\C#N)c1"  
9UV  SMILES            CACTVS                3.385  "Clc1cc(Oc2ccc(OCCN3CCOCC3)cc2OCCN4C=CC(=O)NC4=O)cc(C=CC#N)c1"  
9UV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1OCCN2CCOCC2)OCCN3C=CC(=O)NC3=O)Oc4cc(cc(c4)Cl)/C=C/C#N"  
9UV  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1OCCN2CCOCC2)OCCN3C=CC(=O)NC3=O)Oc4cc(cc(c4)Cl)C=CC#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
9UV  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile"  
9UV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(~{E})-3-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-(2-morpholin-4-ylethoxy)phenoxy]-5-chloranyl-phenyl]prop-2-enenitrile"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9UV  "Create component"  2021-10-29  RCSB  
9UV  "Initial release"   2022-03-16  RCSB  
##
