data_YTV
#

_chem_comp.id                                   YTV
_chem_comp.name                                 "5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H23 Cl N4 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-31
_chem_comp.pdbx_modified_date                   2021-06-25
_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                       494.927
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YTV
_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       7M8Z
_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
YTV  C1   C1   C   0  1  N  N  N   8.080  -0.858  21.512  -1.074   1.492   0.331  C1   YTV   1  
YTV  C2   C2   C   0  1  N  N  N   8.166  -0.180  22.719  -0.679   0.135   0.246  C2   YTV   2  
YTV  C3   C3   C   0  1  Y  N  N   7.433  -0.649  23.995   0.728  -0.253   0.503  C3   YTV   3  
YTV  C4   C4   C   0  1  Y  N  N   6.729   0.290  24.740   1.042  -1.063   1.595  C4   YTV   4  
YTV  C5   C5   C   0  1  Y  N  N   6.053  -0.096  25.892   2.354  -1.423   1.831  C5   YTV   5  
YTV  C6   C6   C   0  1  Y  N  N   6.080  -1.412  26.319   3.359  -0.982   0.988  C6   YTV   6  
YTV  O1   O1   O   0  1  N  N  N   7.320  -2.007  21.407  -0.253   2.347   0.616  O1   YTV   7  
YTV  O2   O2   O   0  1  N  N  N   6.743  -3.676  26.076   4.045   0.253  -0.925  O2   YTV   8  
YTV  N3   N1   N   0  1  N  N  N   8.728  -0.414  20.427  -2.351   1.842   0.093  N3   YTV   9  
YTV  C7   C7   C   0  1  Y  N  N   6.770  -2.362  25.589   3.055  -0.177  -0.100  C7   YTV  10  
YTV  C8   C8   C   0  1  N  N  N   7.088  -4.684  25.180   5.376  -0.162  -0.613  C8   YTV  11  
YTV  C9   C9   C   0  1  N  N  N   6.942  -6.040  25.868   6.346   0.415  -1.645  C9   YTV  12  
YTV  O4   O3   O   0  1  N  N  N   9.964   3.367  19.378  -3.734  -2.629   1.323  O4   YTV  13  
YTV  O5   O4   O   0  1  N  N  N  13.046   5.908  21.848  -6.733  -4.112  -1.594  O5   YTV  14  
YTV  C10  C10  C   0  1  N  N  N   5.482  -6.348  26.232   7.771  -0.030  -1.311  C10  YTV  15  
YTV  C11  C11  C   0  1  N  N  N   4.503  -5.799  25.202   8.755   0.647  -2.267  C11  YTV  16  
YTV  C12  C12  C   0  1  N  N  N   5.144  -5.752  27.600   8.105   0.366   0.129  C12  YTV  17  
YTV  C13  C13  C   0  1  Y  N  N   7.440  -1.981  24.416   1.740   0.185  -0.349  C13  YTV  18  
YTV  C14  C14  C   0  1  N  N  N   8.964   0.962  22.767  -1.622  -0.824  -0.079  C14  YTV  19  
YTV  C15  C15  C   0  1  N  N  N   9.629   1.406  21.629  -2.951  -0.422  -0.316  C15  YTV  20  
YTV  C16  C16  C   0  1  N  N  N  10.531   2.650  21.665  -3.984  -1.429  -0.667  C16  YTV  21  
YTV  C17  C17  C   0  1  N  N  N  10.669   3.524  20.576  -4.308  -2.526   0.254  C17  YTV  22  
YTV  C18  C18  C   0  1  N  N  N  11.297   2.901  22.802  -4.658  -1.355  -1.848  C18  YTV  23  
YTV  C19  C19  C   0  1  N  N  N  12.200   4.795  21.793  -5.884  -3.296  -1.290  C19  YTV  24  
YTV  C20  C20  C   0  1  N  N  N   9.494   0.681  20.449  -3.285   0.910  -0.232  C20  YTV  25  
YTV  C21  C21  C   0  1  Y  N  N   8.571  -1.139  19.188  -2.724   3.188   0.182  C21  YTV  26  
YTV  C22  C22  C   0  1  Y  N  N   9.595  -1.867  18.602  -2.658   4.015  -0.938  C22  YTV  27  
YTV  C23  C23  C   0  1  Y  N  N   9.339  -2.524  17.406  -3.038   5.340  -0.800  C23  YTV  28  
YTV  C24  C24  C   0  1  Y  N  N   8.074  -2.435  16.825  -3.467   5.795   0.433  C24  YTV  29  
YTV  C25  C25  C   0  1  Y  N  N   7.340  -1.088  18.555  -3.171   3.718   1.385  C25  YTV  30  
YTV  N1   N2   N   0  1  N  N  N  11.489   4.577  20.678  -5.254  -3.417  -0.108  N1   YTV  31  
YTV  N2   N3   N   0  1  N  N  N  12.107   3.971  22.846  -5.604  -2.297  -2.143  N2   YTV  32  
YTV  N4   N4   N   0  1  Y  N  N   7.103  -1.721  17.405  -3.518   4.986   1.474  N4   YTV  33  
YTV  O3   O5   O   0  1  N  N  N   5.317  -7.737  26.295   7.872  -1.449  -1.450  O3   YTV  34  
YTV  CL1  CL1  CL  0  0  N  N  N   5.166   1.099  26.879   2.744  -2.431   3.190  CL1  YTV  35  
YTV  H1   H1   H   0  1  N  N  N   6.707   1.322  24.423   0.260  -1.408   2.254  H1   YTV  36  
YTV  H2   H2   H   0  1  N  N  N   5.562  -1.697  27.223   4.384  -1.266   1.178  H2   YTV  37  
YTV  H3   H3   H   0  1  N  N  N   8.130  -4.547  24.855   5.645   0.197   0.380  H3   YTV  38  
YTV  H4   H4   H   0  1  N  N  N   6.423  -4.642  24.305   5.431  -1.251  -0.632  H4   YTV  39  
YTV  H5   H5   H   0  1  N  N  N   7.312  -6.823  25.190   6.077   0.055  -2.638  H5   YTV  40  
YTV  H6   H6   H   0  1  N  N  N   7.544  -6.038  26.788   6.292   1.504  -1.626  H6   YTV  41  
YTV  H8   H7   H   0  1  N  N  N   3.475  -6.044  25.506   8.678   1.729  -2.161  H8   YTV  42  
YTV  H9   H8   H   0  1  N  N  N   4.615  -4.707  25.135   9.770   0.330  -2.029  H9   YTV  43  
YTV  H7   H9   H   0  1  N  N  N   4.713  -6.250  24.221   8.517   0.365  -3.293  H7   YTV  44  
YTV  H12  H10  H   0  1  N  N  N   5.845  -6.141  28.353   7.404  -0.116   0.810  H12  YTV  45  
YTV  H13  H11  H   0  1  N  N  N   5.228  -4.656  27.553   9.120   0.049   0.367  H13  YTV  46  
YTV  H11  H12  H   0  1  N  N  N   4.116  -6.030  27.877   8.028   1.449   0.235  H11  YTV  47  
YTV  H14  H13  H   0  1  N  N  N   7.965  -2.724  23.834   1.502   0.808  -1.198  H14  YTV  48  
YTV  H15  H14  H   0  1  N  N  N   9.067   1.506  23.694  -1.343  -1.865  -0.149  H15  YTV  49  
YTV  H17  H15  H   0  1  N  N  N  11.239   2.234  23.649  -4.447  -0.559  -2.546  H17  YTV  50  
YTV  H19  H16  H   0  1  N  N  N  10.006   1.002  19.554  -4.304   1.217  -0.418  H19  YTV  51  
YTV  H20  H17  H   0  1  N  N  N  10.569  -1.922  19.065  -2.319   3.633  -1.889  H20  YTV  52  
YTV  H21  H18  H   0  1  N  N  N  10.116  -3.102  16.927  -3.000   6.010  -1.646  H21  YTV  53  
YTV  H22  H19  H   0  1  N  N  N   7.876  -2.949  15.896  -3.760   6.828   0.547  H22  YTV  54  
YTV  H23  H20  H   0  1  N  N  N   6.544  -0.516  19.008  -3.230   3.085   2.258  H23  YTV  55  
YTV  H16  H21  H   0  1  N  N  N  11.573   5.211  19.910  -5.482  -4.148   0.488  H16  YTV  56  
YTV  H18  H22  H   0  1  N  N  N  12.644   4.154  23.669  -6.082  -2.243  -2.984  H18  YTV  57  
YTV  H10  H23  H   0  1  N  N  N   5.920  -8.099  26.933   8.750  -1.802  -1.253  H10  YTV  58  
#   #
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
YTV  C24  N4   DOUB  Y  N   1  
YTV  C24  C23  SING  Y  N   2  
YTV  N4   C25  SING  Y  N   3  
YTV  C23  C22  DOUB  Y  N   4  
YTV  C25  C21  DOUB  Y  N   5  
YTV  C22  C21  SING  Y  N   6  
YTV  C21  N3   SING  N  N   7  
YTV  O4   C17  DOUB  N  N   8  
YTV  N3   C20  SING  N  N   9  
YTV  N3   C1   SING  N  N  10  
YTV  C20  C15  DOUB  N  N  11  
YTV  C17  N1   SING  N  N  12  
YTV  C17  C16  SING  N  N  13  
YTV  N1   C19  SING  N  N  14  
YTV  O1   C1   DOUB  N  N  15  
YTV  C1   C2   SING  N  N  16  
YTV  C15  C16  SING  N  N  17  
YTV  C15  C14  SING  N  N  18  
YTV  C16  C18  DOUB  N  N  19  
YTV  C19  O5   DOUB  N  N  20  
YTV  C19  N2   SING  N  N  21  
YTV  C2   C14  DOUB  N  N  22  
YTV  C2   C3   SING  N  N  23  
YTV  C18  N2   SING  N  N  24  
YTV  C3   C13  DOUB  Y  N  25  
YTV  C3   C4   SING  Y  N  26  
YTV  C13  C7   SING  Y  N  27  
YTV  C4   C5   DOUB  Y  N  28  
YTV  C8   C9   SING  N  N  29  
YTV  C8   O2   SING  N  N  30  
YTV  C11  C10  SING  N  N  31  
YTV  C7   O2   SING  N  N  32  
YTV  C7   C6   DOUB  Y  N  33  
YTV  C9   C10  SING  N  N  34  
YTV  C5   C6   SING  Y  N  35  
YTV  C5   CL1  SING  N  N  36  
YTV  C10  O3   SING  N  N  37  
YTV  C10  C12  SING  N  N  38  
YTV  C4   H1   SING  N  N  39  
YTV  C6   H2   SING  N  N  40  
YTV  C8   H3   SING  N  N  41  
YTV  C8   H4   SING  N  N  42  
YTV  C9   H5   SING  N  N  43  
YTV  C9   H6   SING  N  N  44  
YTV  C11  H8   SING  N  N  45  
YTV  C11  H9   SING  N  N  46  
YTV  C11  H7   SING  N  N  47  
YTV  C12  H12  SING  N  N  48  
YTV  C12  H13  SING  N  N  49  
YTV  C12  H11  SING  N  N  50  
YTV  C13  H14  SING  N  N  51  
YTV  C14  H15  SING  N  N  52  
YTV  C18  H17  SING  N  N  53  
YTV  C20  H19  SING  N  N  54  
YTV  C22  H20  SING  N  N  55  
YTV  C23  H21  SING  N  N  56  
YTV  C24  H22  SING  N  N  57  
YTV  C25  H23  SING  N  N  58  
YTV  N1   H16  SING  N  N  59  
YTV  N2   H18  SING  N  N  60  
YTV  O3   H10  SING  N  N  61  
#   #
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
YTV  SMILES            ACDLabs               12.01  "CC(C)(O)CCOc1cc(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O"  
YTV  InChI             InChI                 1.03   "InChI=1S/C25H23ClN4O5/c1-25(2,34)5-7-35-19-9-15(8-17(26)11-19)20-10-16(21-13-28-24(33)29-22(21)31)14-30(23(20)32)18-4-3-6-27-12-18/h3-4,6,8-14,34H,5,7H2,1-2H3,(H2,28,29,31,33)"  
YTV  InChIKey          InChI                 1.03   JKRQOBZCXCNDAL-UHFFFAOYSA-N  
YTV  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(O)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O"  
YTV  SMILES            CACTVS                3.385  "CC(C)(O)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O"  
YTV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(CCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O)O"  
YTV  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(CCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O)O"  
#   #
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
YTV  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione"  
YTV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-[5-[3-chloranyl-5-(3-methyl-3-oxidanyl-butoxy)phenyl]-6-oxidanylidene-1-pyridin-3-yl-pyridin-3-yl]-1~{H}-pyrimidine-2,4-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YTV  "Create component"  2021-03-31  RCSB  
YTV  "Initial release"   2021-06-30  RCSB  
##
