data_YTS
#

_chem_comp.id                                   YTS
_chem_comp.name                                 "5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]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                              "C26 H23 Cl N6 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                       534.951
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YTS
_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       7M90
_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
YTS  C1   C1   C   0  1  N  N  N   7.753   -1.810  21.638   1.766   1.655   0.240  C1   YTS   1  
YTS  C2   C2   C   0  1  Y  N  N   8.309   -2.109  19.275   3.525   2.907  -0.743  C2   YTS   2  
YTS  C3   C3   C   0  1  Y  N  N   7.126   -2.065  18.536   3.302   3.364  -2.035  C3   YTS   3  
YTS  C4   C4   C   0  1  Y  N  N   8.049   -3.408  16.879   4.531   5.272  -1.639  C4   YTS   4  
YTS  C5   C5   C   0  1  Y  N  N   9.258   -3.477  17.563   4.791   4.887  -0.336  C5   YTS   5  
YTS  C6   C6   C   0  1  Y  N  N   9.394   -2.812  18.773   4.283   3.685   0.128  C6   YTS   6  
YTS  C7   C7   C   0  1  N  N  N   9.114   -0.260  20.538   3.714   0.546  -0.481  C7   YTS   7  
YTS  C8   C8   C   0  1  N  N  N   9.225    0.492  21.700   3.215  -0.670  -0.076  C8   YTS   8  
YTS  C9   C9   C   0  1  N  N  N  10.099    1.819  21.706   4.018  -1.904  -0.259  C9   YTS   9  
YTS  C11  C10  C   0  1  N  N  N  10.763    2.130  22.883   5.241  -2.035   0.327  C11  YTS  10  
YTS  C12  C11  C   0  1  N  N  N  11.657    4.016  21.877   5.481  -4.190  -0.613  C12  YTS  11  
YTS  C13  C12  C   0  1  N  N  N   8.572    0.080  22.857   1.938  -0.738   0.515  C13  YTS  12  
YTS  C14  C13  C   0  1  N  N  N   7.822   -1.088  22.831   1.209   0.428   0.674  C14  YTS  13  
YTS  C15  C14  C   0  1  Y  N  N   7.090   -1.553  24.118  -0.137   0.392   1.292  C15  YTS  14  
YTS  C16  C15  C   0  1  Y  N  N   6.114   -0.719  24.661  -0.284   0.016   2.626  C16  YTS  15  
YTS  C17  C16  C   0  1  Y  N  N   5.434   -1.091  25.814  -1.541  -0.016   3.200  C17  YTS  16  
YTS  C22  C17  C   0  1  N  N  N   6.498   -8.623  26.845  -6.537  -0.903  -0.495  C22  YTS  17  
YTS  C23  C18  C   0  1  N  N  N   5.249   -6.714  26.540  -6.953   0.869  -2.077  C23  YTS  18  
YTS  C24  C19  C   0  1  N  N  N   4.206   -7.508  25.665  -6.766  -0.029  -3.297  C24  YTS  19  
YTS  C25  C20  C   0  1  N  N  N   5.169   -9.365  26.841  -6.764  -1.847  -1.643  C25  YTS  20  
YTS  C10  C21  C   0  1  N  N  N  10.266    2.650  20.590   3.513  -3.018  -1.073  C10  YTS  21  
YTS  C18  C22  C   0  1  Y  N  N   5.723   -2.295  26.439  -2.655   0.324   2.453  C18  YTS  22  
YTS  C19  C23  C   0  1  Y  N  N   6.694   -3.124  25.910  -2.516   0.700   1.123  C19  YTS  23  
YTS  C20  C24  C   0  1  N  N  N   7.787   -5.330  26.142  -4.876   0.975   1.058  C20  YTS  24  
YTS  C21  C25  C   0  1  N  N  N   7.386   -6.617  26.944  -5.984   1.382   0.084  C21  YTS  25  
YTS  C26  C26  C   0  1  Y  N  N   7.386   -2.771  24.748  -1.259   0.741   0.542  C26  YTS  26  
YTS  N1   N1   N   0  1  N  N  N   8.390   -1.382  20.529   2.990   1.684  -0.320  N1   YTS  27  
YTS  N2   N2   N   0  1  Y  N  N   7.019   -2.711  17.367   3.805   4.514  -2.437  N2   YTS  28  
YTS  N3   N3   N   0  1  N  N  N  11.040    3.738  20.720   4.279  -4.120  -1.211  N3   YTS  29  
YTS  N4   N4   N   0  1  N  N  N  11.519    3.225  22.949   5.958  -3.184   0.139  N4   YTS  30  
YTS  N5   N5   N   0  1  N  N  N   6.487   -7.320  26.387  -6.069   0.394  -1.000  N5   YTS  31  
YTS  N6   N6   N   0  1  N  N  N   4.062   -8.795  26.265  -6.882  -1.431  -2.908  N6   YTS  32  
YTS  O1   O1   O   0  1  N  N  N   6.998   -3.006  21.605   1.133   2.689   0.370  O1   YTS  33  
YTS  O2   O2   O   0  1  N  N  N   9.660    2.409  19.373   2.423  -2.948  -1.611  O2   YTS  34  
YTS  O3   O3   O   0  1  N  N  N  12.452    5.162  21.965   6.153  -5.194  -0.752  O3   YTS  35  
YTS  O4   O4   O   0  1  N  N  N   6.928   -4.320  26.644  -3.612   1.034   0.394  O4   YTS  36  
YTS  O5   O5   O   0  1  N  N  N   5.070  -10.441  27.337  -6.843  -3.034  -1.411  O5   YTS  37  
YTS  CL1  CL1  CL  0  0  N  N  N   4.176   -0.041  26.523  -1.723  -0.486   4.861  CL1  YTS  38  
YTS  H1   H1   H   0  1  N  N  N   6.284   -1.502  18.912   2.712   2.770  -2.717  H1   YTS  39  
YTS  H2   H2   H   0  1  N  N  N   7.941   -3.926  15.938   4.925   6.208  -2.006  H2   YTS  40  
YTS  H3   H3   H   0  1  N  N  N  10.083   -4.043  17.156   5.387   5.514   0.310  H3   YTS  41  
YTS  H4   H4   H   0  1  N  N  N  10.328   -2.841  19.314   4.470   3.360   1.141  H4   YTS  42  
YTS  H5   H5   H   0  1  N  N  N   9.615    0.064  19.638   4.693   0.596  -0.934  H5   YTS  43  
YTS  H7   H6   H   0  1  N  N  N  10.667    1.486  23.745   5.641  -1.237   0.935  H7   YTS  44  
YTS  H9   H7   H   0  1  N  N  N   8.647    0.661  23.764   1.533  -1.686   0.838  H9   YTS  45  
YTS  H10  H8   H   0  1  N  N  N   5.885    0.222  24.183   0.583  -0.251   3.212  H10  YTS  46  
YTS  H16  H9   H   0  1  N  N  N   7.198   -9.191  26.214  -7.471  -0.764   0.049  H16  YTS  47  
YTS  H17  H10  H   0  1  N  N  N   6.867   -8.608  27.881  -5.786  -1.323   0.175  H17  YTS  48  
YTS  H18  H11  H   0  1  N  N  N   5.301   -5.669  26.202  -6.693   1.895  -2.335  H18  YTS  49  
YTS  H19  H12  H   0  1  N  N  N   4.948   -6.743  27.598  -7.991   0.826  -1.748  H19  YTS  50  
YTS  H20  H13  H   0  1  N  N  N   4.576   -7.610  24.634  -7.530   0.205  -4.038  H20  YTS  51  
YTS  H21  H14  H   0  1  N  N  N   3.239   -6.983  25.658  -5.780   0.146  -3.729  H21  YTS  52  
YTS  H11  H15  H   0  1  N  N  N   5.192   -2.583  27.334  -3.635   0.298   2.905  H11  YTS  53  
YTS  H12  H16  H   0  1  N  N  N   7.626   -5.477  25.064  -4.872   1.657   1.908  H12  YTS  54  
YTS  H13  H17  H   0  1  N  N  N   8.840   -5.071  26.324  -5.056  -0.041   1.409  H13  YTS  55  
YTS  H14  H18  H   0  1  N  N  N   8.284   -7.240  27.067  -6.936   1.423   0.613  H14  YTS  56  
YTS  H15  H19  H   0  1  N  N  N   7.017   -6.306  27.933  -5.758   2.362  -0.334  H15  YTS  57  
YTS  H23  H20  H   0  1  N  N  N   8.140   -3.428  24.340  -1.150   1.038  -0.490  H23  YTS  58  
YTS  H6   H21  H   0  1  N  N  N  11.159    4.352  19.940   3.961  -4.865  -1.744  H6   YTS  59  
YTS  H8   H22  H   0  1  N  N  N  11.985    3.457  23.803   6.828  -3.275   0.558  H8   YTS  60  
YTS  H22  H24  H   0  1  N  N  N   3.180   -9.267  26.266  -7.051  -2.091  -3.599  H22  YTS  61  
#   #
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
YTS  C4   N2   DOUB  Y  N   1  
YTS  C4   C5   SING  Y  N   2  
YTS  N2   C3   SING  Y  N   3  
YTS  C5   C6   DOUB  Y  N   4  
YTS  C3   C2   DOUB  Y  N   5  
YTS  C6   C2   SING  Y  N   6  
YTS  C2   N1   SING  N  N   7  
YTS  O2   C10  DOUB  N  N   8  
YTS  N1   C7   SING  N  N   9  
YTS  N1   C1   SING  N  N  10  
YTS  C7   C8   DOUB  N  N  11  
YTS  C10  N3   SING  N  N  12  
YTS  C10  C9   SING  N  N  13  
YTS  N3   C12  SING  N  N  14  
YTS  O1   C1   DOUB  N  N  15  
YTS  C1   C14  SING  N  N  16  
YTS  C8   C9   SING  N  N  17  
YTS  C8   C13  SING  N  N  18  
YTS  C9   C11  DOUB  N  N  19  
YTS  C12  O3   DOUB  N  N  20  
YTS  C12  N4   SING  N  N  21  
YTS  C14  C13  DOUB  N  N  22  
YTS  C14  C15  SING  N  N  23  
YTS  C11  N4   SING  N  N  24  
YTS  C15  C16  DOUB  Y  N  25  
YTS  C15  C26  SING  Y  N  26  
YTS  C16  C17  SING  Y  N  27  
YTS  C26  C19  DOUB  Y  N  28  
YTS  C24  N6   SING  N  N  29  
YTS  C24  C23  SING  N  N  30  
YTS  C17  C18  DOUB  Y  N  31  
YTS  C17  CL1  SING  N  N  32  
YTS  C19  C18  SING  Y  N  33  
YTS  C19  O4   SING  N  N  34  
YTS  C20  O4   SING  N  N  35  
YTS  C20  C21  SING  N  N  36  
YTS  N6   C25  SING  N  N  37  
YTS  N5   C23  SING  N  N  38  
YTS  N5   C22  SING  N  N  39  
YTS  N5   C21  SING  N  N  40  
YTS  C25  C22  SING  N  N  41  
YTS  C25  O5   DOUB  N  N  42  
YTS  C3   H1   SING  N  N  43  
YTS  C4   H2   SING  N  N  44  
YTS  C5   H3   SING  N  N  45  
YTS  C6   H4   SING  N  N  46  
YTS  C7   H5   SING  N  N  47  
YTS  C11  H7   SING  N  N  48  
YTS  C13  H9   SING  N  N  49  
YTS  C16  H10  SING  N  N  50  
YTS  C22  H16  SING  N  N  51  
YTS  C22  H17  SING  N  N  52  
YTS  C23  H18  SING  N  N  53  
YTS  C23  H19  SING  N  N  54  
YTS  C24  H20  SING  N  N  55  
YTS  C24  H21  SING  N  N  56  
YTS  C18  H11  SING  N  N  57  
YTS  C20  H12  SING  N  N  58  
YTS  C20  H13  SING  N  N  59  
YTS  C21  H14  SING  N  N  60  
YTS  C21  H15  SING  N  N  61  
YTS  C26  H23  SING  N  N  62  
YTS  N3   H6   SING  N  N  63  
YTS  N4   H8   SING  N  N  64  
YTS  N6   H22  SING  N  N  65  
#   #
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
YTS  SMILES            ACDLabs               12.01  "O=C1NC=C(C(=O)N1)C=1C=C(C(=O)N(C=1)c1cccnc1)c1cc(OCCN2CC(=O)NCC2)cc(Cl)c1"  
YTS  InChI             InChI                 1.03   "InChI=1S/C26H23ClN6O5/c27-18-8-16(9-20(11-18)38-7-6-32-5-4-29-23(34)15-32)21-10-17(22-13-30-26(37)31-24(22)35)14-33(25(21)36)19-2-1-3-28-12-19/h1-3,8-14H,4-7,15H2,(H,29,34)(H2,30,31,35,37)"  
YTS  InChIKey          InChI                 1.03   ROLIIXCVQCAWPI-UHFFFAOYSA-N  
YTS  SMILES_CANONICAL  CACTVS                3.385  "Clc1cc(OCCN2CCNC(=O)C2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O"  
YTS  SMILES            CACTVS                3.385  "Clc1cc(OCCN2CCNC(=O)C2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O"  
YTS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cnc1)N2C=C(C=C(C2=O)c3cc(cc(c3)Cl)OCCN4CCNC(=O)C4)C5=CNC(=O)NC5=O"  
YTS  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cnc1)N2C=C(C=C(C2=O)c3cc(cc(c3)Cl)OCCN4CCNC(=O)C4)C5=CNC(=O)NC5=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
YTS  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione"  
YTS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-[5-[3-chloranyl-5-[2-(3-oxidanylidenepiperazin-1-yl)ethoxy]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
YTS  "Create component"  2021-03-31  RCSB  
YTS  "Initial release"   2021-06-30  RCSB  
##
