data_L80
#

_chem_comp.id                                   L80
_chem_comp.name                                 "(3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H23 Cl2 F3 N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-02-28
_chem_comp.pdbx_modified_date                   2022-03-04
_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                       543.369
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    L80
_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       7SUI
_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
L80  F2   F1   F   0  1  N  N  N   5.173   -7.855  17.258  -3.984  -1.128   2.290  F2   L80   1  
L80  C15  C1   C   0  1  N  N  S   4.869   -7.187  16.056  -4.263  -0.384   1.138  C15  L80   2  
L80  C16  C2   C   0  1  N  N  N   5.020   -8.177  14.929  -5.738   0.024   1.137  C16  L80   3  
L80  N5   N1   N   0  1  N  N  N   4.685   -7.578  13.628  -6.035   0.787  -0.082  N5   L80   4  
L80  C17  C3   C   0  1  N  N  R   4.669   -8.650  12.605  -7.406   1.314  -0.051  C17  L80   5  
L80  C20  C4   C   0  1  N  N  R   3.432   -9.547  12.664  -7.520   2.469   0.968  C20  L80   6  
L80  O1   O1   O   0  1  N  N  N   2.232   -8.806  12.900  -6.260   2.705   1.600  O1   L80   7  
L80  C19  C5   C   0  1  N  N  N   3.443  -10.161  11.284  -7.933   3.687   0.112  C19  L80   8  
L80  O    O2   O   0  1  N  N  N   3.886   -9.127  10.412  -8.567   3.119  -1.055  O    L80   9  
L80  C18  C6   C   0  1  N  N  N   4.586   -8.126  11.174  -7.764   1.970  -1.403  C18  L80  10  
L80  C21  C7   C   0  1  N  N  N   5.622   -6.474  13.363  -5.809  -0.024  -1.284  C21  L80  11  
L80  C22  C8   C   0  1  N  N  N   5.567   -5.415  14.454  -4.336  -0.433  -1.356  C22  L80  12  
L80  C14  C9   C   0  1  N  N  S   5.828   -6.017  15.841  -3.972  -1.233  -0.102  C14  L80  13  
L80  C13  C10  C   0  1  Y  N  N   5.857   -4.939  16.912  -2.507  -1.588  -0.139  C13  L80  14  
L80  C    C11  C   0  1  Y  N  N   6.957   -4.106  17.124  -2.126  -2.928  -0.127  C    L80  15  
L80  CL   CL1  CL  0  0  N  N  N   8.453   -4.441  16.313  -3.344  -4.164  -0.070  CL   L80  16  
L80  C12  C12  C   0  1  Y  N  N   4.830   -4.868  17.815  -1.578  -0.593  -0.190  C12  L80  17  
L80  C11  C13  C   0  1  Y  N  N   4.657   -3.691  18.577  -0.214  -0.919  -0.224  C11  L80  18  
L80  C2   C14  C   0  1  Y  N  N   5.742   -2.798  18.740   0.174  -2.284  -0.206  C2   L80  19  
L80  C1   C15  C   0  1  Y  N  N   6.919   -3.075  18.016  -0.809  -3.283  -0.160  C1   L80  20  
L80  N4   N2   N   0  1  Y  N  N   3.441   -3.477  19.165   0.738   0.020  -0.274  N4   L80  21  
L80  C4   C16  C   0  1  Y  N  N   3.341   -2.374  19.923   2.010  -0.326  -0.306  C4   L80  22  
L80  N    N3   N   0  1  Y  N  N   4.298   -1.460  20.150   2.410  -1.597  -0.291  N    L80  23  
L80  C3   C17  C   0  1  Y  N  N   5.455   -1.684  19.566   1.547  -2.590  -0.242  C3   L80  24  
L80  N1   N4   N   0  1  N  N  N   2.113   -2.176  20.517   2.968   0.671  -0.358  N1   L80  25  
L80  C5   C18  C   0  1  Y  N  N   0.968   -2.907  20.346   4.336   0.332  -0.393  C5   L80  26  
L80  C10  C19  C   0  1  Y  N  N   0.589   -3.914  19.453   4.865  -0.966  -0.386  C10  L80  27  
L80  N3   N5   N   0  1  Y  N  N  -0.597   -4.418  19.748   6.171  -0.879  -0.427  N3   L80  28  
L80  N2   N6   N   0  1  Y  N  N  -1.010   -3.740  20.866   6.522   0.477  -0.461  N2   L80  29  
L80  C6   C20  C   0  1  Y  N  N  -0.082   -2.823  21.227   5.375   1.206  -0.444  C6   L80  30  
L80  CL1  CL2  CL  0  0  N  N  N  -0.230   -1.806  22.585   5.259   2.937  -0.478  CL1  L80  31  
L80  C7   C21  C   0  1  N  N  R  -2.269   -4.161  21.510   7.884   1.014  -0.511  C7   L80  32  
L80  C9   C22  C   0  1  N  N  N  -3.422   -4.250  20.558   9.027   0.021  -0.732  C9   L80  33  
L80  C8   C23  C   0  1  N  N  N  -3.485   -3.224  21.586   8.825   0.661   0.643  C8   L80  34  
L80  F    F2   F   0  1  N  N  N  -3.337   -1.901  21.264   8.319  -0.149   1.664  F    L80  35  
L80  F1   F3   F   0  1  N  N  N  -4.368   -3.340  22.624   9.748   1.633   1.044  F1   L80  36  
L80  H3   H1   H   0  1  N  N  N   3.837   -6.807  16.071  -3.638   0.509   1.122  H3   L80  37  
L80  H13  H2   H   0  1  N  N  N   4.350   -9.030  15.112  -6.361  -0.869   1.168  H13  L80  38  
L80  H12  H3   H   0  1  N  N  N   6.062   -8.529  14.901  -5.944   0.641   2.012  H12  L80  39  
L80  H4   H5   H   0  1  N  N  N   5.569   -9.273  12.708  -8.114   0.521   0.189  H4   L80  40  
L80  H5   H6   H   0  1  N  N  N   3.574  -10.328  13.425  -8.284   2.247   1.713  H5   L80  41  
L80  H18  H7   H   0  1  N  N  N   2.256   -8.434  13.774  -6.274   3.421   2.250  H18  L80  42  
L80  H17  H8   H   0  1  N  N  N   2.433  -10.494  11.003  -8.637   4.314   0.659  H17  L80  43  
L80  H16  H9   H   0  1  N  N  N   4.134  -11.016  11.249  -7.054   4.265  -0.175  H16  L80  44  
L80  H15  H10  H   0  1  N  N  N   5.596   -7.975  10.765  -6.859   2.284  -1.924  H15  L80  45  
L80  H14  H11  H   0  1  N  N  N   4.034   -7.175  11.149  -8.337   1.279  -2.021  H14  L80  46  
L80  H20  H12  H   0  1  N  N  N   6.644   -6.878  13.310  -6.433  -0.917  -1.243  H20  L80  47  
L80  H19  H13  H   0  1  N  N  N   5.362   -6.009  12.401  -6.068   0.558  -2.169  H19  L80  48  
L80  H22  H14  H   0  1  N  N  N   6.330   -4.650  14.248  -4.172  -1.049  -2.241  H22  L80  49  
L80  H21  H15  H   0  1  N  N  N   4.571   -4.949  14.449  -3.713   0.459  -1.412  H21  L80  50  
L80  H2   H16  H   0  1  N  N  N   6.839   -6.448  15.805  -4.567  -2.145  -0.066  H2   L80  51  
L80  H11  H17  H   0  1  N  N  N   4.158   -5.704  17.943  -1.889   0.441  -0.203  H11  L80  52  
L80  H6   H18  H   0  1  N  N  N   7.798   -2.466  18.169  -0.526  -4.325  -0.151  H6   L80  53  
L80  H7   H19  H   0  1  N  N  N   6.245   -0.965  19.728   1.886  -3.615  -0.229  H7   L80  54  
L80  H1   H20  H   0  1  N  N  N   2.051   -1.404  21.150   2.699   1.602  -0.370  H1   L80  55  
L80  H10  H21  H   0  1  N  N  N   1.194   -4.241  18.620   4.294  -1.882  -0.353  H10  L80  56  
L80  H    H22  H   0  1  N  N  N  -2.204   -4.936  22.288   7.983   2.003  -0.957  H    L80  57  
L80  H8   H23  H   0  1  N  N  N  -3.281   -3.957  19.507   8.765  -1.032  -0.841  H8   L80  58  
L80  H9   H24  H   0  1  N  N  N  -4.103   -5.112  20.610   9.878   0.357  -1.324  H9   L80  59  
#   #
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
L80  O    C18  SING  N  N   1  
L80  O    C19  SING  N  N   2  
L80  C18  C17  SING  N  N   3  
L80  C19  C20  SING  N  N   4  
L80  C17  C20  SING  N  N   5  
L80  C17  N5   SING  N  N   6  
L80  C20  O1   SING  N  N   7  
L80  C21  N5   SING  N  N   8  
L80  C21  C22  SING  N  N   9  
L80  N5   C16  SING  N  N  10  
L80  C22  C14  SING  N  N  11  
L80  C16  C15  SING  N  N  12  
L80  C14  C15  SING  N  N  13  
L80  C14  C13  SING  N  N  14  
L80  C15  F2   SING  N  N  15  
L80  CL   C    SING  N  N  16  
L80  C13  C    DOUB  Y  N  17  
L80  C13  C12  SING  Y  N  18  
L80  C    C1   SING  Y  N  19  
L80  C12  C11  DOUB  Y  N  20  
L80  C1   C2   DOUB  Y  N  21  
L80  C11  C2   SING  Y  N  22  
L80  C11  N4   SING  Y  N  23  
L80  C2   C3   SING  Y  N  24  
L80  N4   C4   DOUB  Y  N  25  
L80  C10  N3   DOUB  Y  N  26  
L80  C10  C5   SING  Y  N  27  
L80  C3   N    DOUB  Y  N  28  
L80  N3   N2   SING  Y  N  29  
L80  C4   N    SING  Y  N  30  
L80  C4   N1   SING  N  N  31  
L80  C5   N1   SING  N  N  32  
L80  C5   C6   DOUB  Y  N  33  
L80  C9   C7   SING  N  N  34  
L80  C9   C8   SING  N  N  35  
L80  N2   C6   SING  Y  N  36  
L80  N2   C7   SING  N  N  37  
L80  C6   CL1  SING  N  N  38  
L80  F    C8   SING  N  N  39  
L80  C7   C8   SING  N  N  40  
L80  C8   F1   SING  N  N  41  
L80  C15  H3   SING  N  N  42  
L80  C16  H13  SING  N  N  43  
L80  C16  H12  SING  N  N  44  
L80  C17  H4   SING  N  N  45  
L80  C20  H5   SING  N  N  46  
L80  O1   H18  SING  N  N  47  
L80  C19  H17  SING  N  N  48  
L80  C19  H16  SING  N  N  49  
L80  C18  H15  SING  N  N  50  
L80  C18  H14  SING  N  N  51  
L80  C21  H20  SING  N  N  52  
L80  C21  H19  SING  N  N  53  
L80  C22  H22  SING  N  N  54  
L80  C22  H21  SING  N  N  55  
L80  C14  H2   SING  N  N  56  
L80  C12  H11  SING  N  N  57  
L80  C1   H6   SING  N  N  58  
L80  C3   H7   SING  N  N  59  
L80  N1   H1   SING  N  N  60  
L80  C10  H10  SING  N  N  61  
L80  C7   H    SING  N  N  62  
L80  C9   H8   SING  N  N  63  
L80  C9   H9   SING  N  N  64  
#   #
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
L80  SMILES            ACDLabs               12.01  "OC1COCC1N1CC(F)C(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl"  
L80  InChI             InChI                 1.03   "InChI=1S/C23H23Cl2F3N6O2/c24-14-3-11-6-29-22(32-17-7-30-34(21(17)25)20-5-23(20,27)28)31-16(11)4-13(14)12-1-2-33(8-15(12)26)18-9-36-10-19(18)35/h3-4,6-7,12,15,18-20,35H,1-2,5,8-10H2,(H,29,31,32)/t12-,15+,18+,19-,20+/m0/s1"  
L80  InChIKey          InChI                 1.03   JCYBYWFFRFKLHB-FYTJDIJESA-N  
L80  SMILES_CANONICAL  CACTVS                3.385  "O[C@H]1COC[C@H]1N2CC[C@H]([C@H](F)C2)c3cc4nc(Nc5cnn([C@@H]6CC6(F)F)c5Cl)ncc4cc3Cl"  
L80  SMILES            CACTVS                3.385  "O[CH]1COC[CH]1N2CC[CH]([CH](F)C2)c3cc4nc(Nc5cnn([CH]6CC6(F)F)c5Cl)ncc4cc3Cl"  
L80  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c2cnc(nc2cc(c1Cl)[C@@H]3CCN(C[C@H]3F)[C@@H]4COC[C@@H]4O)Nc5cnn(c5Cl)[C@@H]6CC6(F)F"  
L80  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c2cnc(nc2cc(c1Cl)C3CCN(CC3F)C4COCC4O)Nc5cnn(c5Cl)C6CC6(F)F"  
#   #
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
L80  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol"  
L80  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{R},4~{R})-4-[(3~{S},4~{S})-4-[2-[[1-[(1~{R})-2,2-bis(fluoranyl)cyclopropyl]-5-chloranyl-pyrazol-4-yl]amino]-6-chloranyl-quinazolin-7-yl]-3-fluoranyl-piperidin-1-yl]oxolan-3-ol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
L80  "Create component"  2022-02-28  RCSB  
L80  "Initial release"   2022-03-09  RCSB  
##
