data_7YY
#

_chem_comp.id                                   7YY
_chem_comp.name                                 "6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H17 Cl F3 N9 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-11-04
_chem_comp.pdbx_modified_date                   2022-04-01
_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                       531.878
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7YY
_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       7VU6
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
7YY  C11  C1   C   0  1  N  N  N   9.067   9.148   -1.800   0.163   0.193  -0.363  C11   7YY   1  
7YY  C13  C2   C   0  1  Y  N  N   8.712   8.881   -4.147  -2.041   1.081  -0.667  C13   7YY   2  
7YY  C14  C3   C   0  1  Y  N  N   9.372   9.503   -5.168  -1.673   2.362  -0.384  C14   7YY   3  
7YY  C15  C4   C   0  1  Y  N  N   9.663   8.895   -6.389  -2.663   3.316  -0.068  C15   7YY   4  
7YY  C01  C5   C   0  1  N  N  N  14.586  11.187    2.035   7.369   1.395  -1.933  C01   7YY   5  
7YY  N02  N1   N   0  1  Y  N  N  13.685   9.985    2.297   6.366   1.549  -0.877  N02   7YY   6  
7YY  C03  C6   C   0  1  Y  N  N  13.607   9.264    3.448   5.976   2.699  -0.298  C03   7YY   7  
7YY  N04  N2   N   0  1  Y  N  N  12.739   8.286    3.325   5.063   2.414   0.595  N04   7YY   8  
7YY  C05  C7   C   0  1  Y  N  N  12.288   8.448    2.104   4.845   1.100   0.616  C05   7YY   9  
7YY  C06  C8   C   0  1  N  N  N  11.306   7.690    1.579   3.865   0.389   1.513  C06   7YY  10  
7YY  N07  N3   N   0  1  N  N  N  10.529   8.242    0.455   2.563   0.307   0.846  N07   7YY  11  
7YY  C08  C9   C   0  1  N  N  N  10.758   7.781   -0.839   1.657   1.290   1.012  C08   7YY  12  
7YY  O09  O1   O   0  1  N  N  N  11.541   6.948   -1.020   1.925   2.246   1.719  O09   7YY  13  
7YY  N10  N4   N   0  1  N  N  N   9.965   8.254   -1.860   0.467   1.224   0.407  N10   7YY  14  
7YY  N12  N5   N   0  1  N  N  N   8.436   9.470   -2.937  -1.054   0.139  -0.980  N12   7YY  15  
7YY  C16  C10  C   0  1  Y  N  N  10.292   9.272   -7.550  -2.650   4.659   0.260  C16   7YY  16  
7YY  N17  N6   N   0  1  Y  N  N  10.274   8.224   -8.399  -3.918   5.046   0.461  N17   7YY  17  
7YY  C18  C11  C   0  1  N  N  N  10.893   8.236   -9.771  -4.335   6.402   0.829  C18   7YY  18  
7YY  N19  N7   N   0  1  Y  N  N   9.709   7.191   -7.835  -4.784   3.964   0.269  N19   7YY  19  
7YY  C20  C12  C   0  1  Y  N  N   9.296   7.595   -6.626  -4.073   2.898  -0.052  C20   7YY  20  
7YY  C21  C13  C   0  1  Y  N  N   8.638   6.891   -5.567  -4.384   1.554  -0.355  C21   7YY  21  
7YY  C22  C14  C   0  1  Y  N  N   8.377   7.510   -4.414  -3.386   0.683  -0.646  C22   7YY  22  
7YY  CL2  CL1  CL  0  0  N  N  N   7.527   6.583   -3.121  -3.785  -0.966  -1.017  CL23  7YY  23  
7YY  N24  N8   N   0  1  N  N  N   8.815   9.792   -0.584   1.069  -0.817  -0.545  N24   7YY  24  
7YY  C25  C15  C   0  1  N  N  N   7.846  10.748   -0.487   0.736  -1.961  -1.398  C25   7YY  25  
7YY  C26  C16  C   0  1  Y  N  N   6.507  10.218   -0.067  -0.100  -2.943  -0.618  C26   7YY  26  
7YY  C27  C17  C   0  1  Y  N  N   5.523  11.091    0.231   0.495  -3.755   0.333  C27   7YY  27  
7YY  F28  F1   F   0  1  N  N  N   5.709  12.322    0.187   1.824  -3.668   0.559  F28   7YY  28  
7YY  C29  C18  C   0  1  Y  N  N   4.257  10.594    0.653  -0.272  -4.657   1.051  C29   7YY  29  
7YY  C30  C19  C   0  1  Y  N  N   3.992   9.231    0.731  -1.634  -4.746   0.818  C30   7YY  30  
7YY  F31  F2   F   0  1  N  N  N   2.936   8.810    1.058  -2.383  -5.625   1.519  F31   7YY  31  
7YY  C32  C20  C   0  1  Y  N  N   5.049   8.315    0.425  -2.228  -3.931  -0.134  C32   7YY  32  
7YY  F33  F3   F   0  1  N  N  N   4.894   7.139    0.474  -3.557  -4.017  -0.362  F33   7YY  33  
7YY  C34  C21  C   0  1  Y  N  N   6.249   8.901   -0.005  -1.460  -3.027  -0.847  C34   7YY  34  
7YY  C35  C22  C   0  1  N  N  N   9.577   9.294    0.620   2.271  -0.752   0.064  C35   7YY  35  
7YY  O36  O2   O   0  1  N  N  N   9.406   9.773    1.670   3.084  -1.642  -0.090  O36   7YY  36  
7YY  N37  N9   N   0  1  Y  N  N  12.841   9.502    1.486   5.616   0.528  -0.272  N37   7YY  37  
7YY  H1   H1   H   0  1  N  N  N   9.687  10.526   -5.021  -0.630   2.644  -0.402  H1    7YY  38  
7YY  H2   H2   H   0  1  N  N  N  14.392  11.578    1.025   8.351   1.246  -1.482  H2    7YY  39  
7YY  H3   H3   H   0  1  N  N  N  14.377  11.971    2.778   7.118   0.531  -2.549  H3    7YY  40  
7YY  H4   H4   H   0  1  N  N  N  15.639  10.880    2.113   7.386   2.291  -2.553  H4    7YY  41  
7YY  H5   H5   H   0  1  N  N  N  14.180   9.468    4.340   6.351   3.685  -0.530  H5    7YY  42  
7YY  H6   H6   H   0  1  N  N  N  10.596   7.468    2.389   4.229  -0.617   1.724  H6    7YY  43  
7YY  H7   H7   H   0  1  N  N  N  11.767   6.755    1.229   3.761   0.941   2.447  H7    7YY  44  
7YY  H8   H8   H   0  1  N  N  N   7.728  10.175   -2.903  -1.234  -0.553  -1.636  H8    7YY  45  
7YY  H9   H9   H   0  1  N  N  N  10.726  10.241   -7.749  -1.774   5.285   0.341  H9    7YY  46  
7YY  H10  H10  H   0  1  N  N  N  10.796   7.239  -10.226  -4.355   6.494   1.915  H10   7YY  47  
7YY  H11  H11  H   0  1  N  N  N  10.378   8.978  -10.399  -3.631   7.123   0.415  H11   7YY  48  
7YY  H12  H12  H   0  1  N  N  N  11.958   8.500   -9.690  -5.331   6.596   0.429  H12   7YY  49  
7YY  H13  H13  H   0  1  N  N  N   8.353   5.858   -5.701  -5.411   1.221  -0.351  H13   7YY  50  
7YY  H14  H14  H   0  1  N  N  N   8.170  11.495    0.252   0.174  -1.615  -2.266  H14   7YY  51  
7YY  H15  H15  H   0  1  N  N  N   7.735  11.229   -1.470   1.653  -2.447  -1.729  H15   7YY  52  
7YY  H16  H16  H   0  1  N  N  N   3.481  11.296    0.920   0.192  -5.291   1.792  H16   7YY  53  
7YY  H17  H17  H   0  1  N  N  N   7.038   8.232   -0.315  -1.924  -2.389  -1.585  H17   7YY  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
7YY  C18  N17  SING  N  N   1  
7YY  N17  N19  SING  Y  N   2  
7YY  N17  C16  SING  Y  N   3  
7YY  N19  C20  DOUB  Y  N   4  
7YY  C16  C15  DOUB  Y  N   5  
7YY  C20  C15  SING  Y  N   6  
7YY  C20  C21  SING  Y  N   7  
7YY  C15  C14  SING  Y  N   8  
7YY  C21  C22  DOUB  Y  N   9  
7YY  C14  C13  DOUB  Y  N  10  
7YY  C22  C13  SING  Y  N  11  
7YY  C22  CL2  SING  N  N  12  
7YY  C13  N12  SING  N  N  13  
7YY  N12  C11  SING  N  N  14  
7YY  N10  C11  DOUB  N  N  15  
7YY  N10  C08  SING  N  N  16  
7YY  C11  N24  SING  N  N  17  
7YY  O09  C08  DOUB  N  N  18  
7YY  C08  N07  SING  N  N  19  
7YY  N24  C25  SING  N  N  20  
7YY  N24  C35  SING  N  N  21  
7YY  C25  C26  SING  N  N  22  
7YY  C26  C34  DOUB  Y  N  23  
7YY  C26  C27  SING  Y  N  24  
7YY  C34  C32  SING  Y  N  25  
7YY  F28  C27  SING  N  N  26  
7YY  C27  C29  DOUB  Y  N  27  
7YY  C32  F33  SING  N  N  28  
7YY  C32  C30  DOUB  Y  N  29  
7YY  N07  C35  SING  N  N  30  
7YY  N07  C06  SING  N  N  31  
7YY  C35  O36  DOUB  N  N  32  
7YY  C29  C30  SING  Y  N  33  
7YY  C30  F31  SING  N  N  34  
7YY  N37  C05  DOUB  Y  N  35  
7YY  N37  N02  SING  Y  N  36  
7YY  C06  C05  SING  N  N  37  
7YY  C01  N02  SING  N  N  38  
7YY  C05  N04  SING  Y  N  39  
7YY  N02  C03  SING  Y  N  40  
7YY  N04  C03  DOUB  Y  N  41  
7YY  C14  H1   SING  N  N  42  
7YY  C01  H2   SING  N  N  43  
7YY  C01  H3   SING  N  N  44  
7YY  C01  H4   SING  N  N  45  
7YY  C03  H5   SING  N  N  46  
7YY  C06  H6   SING  N  N  47  
7YY  C06  H7   SING  N  N  48  
7YY  N12  H8   SING  N  N  49  
7YY  C16  H9   SING  N  N  50  
7YY  C18  H10  SING  N  N  51  
7YY  C18  H11  SING  N  N  52  
7YY  C18  H12  SING  N  N  53  
7YY  C21  H13  SING  N  N  54  
7YY  C25  H14  SING  N  N  55  
7YY  C25  H15  SING  N  N  56  
7YY  C29  H16  SING  N  N  57  
7YY  C34  H17  SING  N  N  58  
#   #
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
7YY  InChI             InChI                 1.03   "InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)"  
7YY  InChIKey          InChI                 1.03   QMPBBNUOBOFBFS-UHFFFAOYSA-N  
7YY  SMILES_CANONICAL  CACTVS                3.385  "Cn1cnc(CN2C(=O)N=C(Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(F)c(F)cc5F)C2=O)n1"  
7YY  SMILES            CACTVS                3.385  "Cn1cnc(CN2C(=O)N=C(Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(F)c(F)cc5F)C2=O)n1"  
7YY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cn1cc2cc(c(cc2n1)Cl)NC3=NC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C"  
7YY  SMILES            "OpenEye OEToolkits"  2.0.7  "Cn1cc2cc(c(cc2n1)Cl)NC3=NC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C"  
#
_pdbx_chem_comp_identifier.comp_id          7YY
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-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
7YY  "Create component"  2021-11-04  PDBJ  
7YY  "Initial release"   2022-04-06  RCSB  
##
