data_UF4
#

_chem_comp.id                                   UF4
_chem_comp.name                                 "4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H25 N5 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-14
_chem_comp.pdbx_modified_date                   2021-02-05
_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                       455.508
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UF4
_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       6WXJ
_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
UF4  CBD  C1   C  0  1  N  N  N  11.328  34.854  -11.062   8.536   3.099  -1.364  CBD  UF4   1  
UF4  CBC  C2   C  0  1  N  N  N  10.497  34.586   -9.767   7.899   2.992   0.023  CBC  UF4   2  
UF4  CBF  C3   C  0  1  N  N  N   9.239  33.798  -10.144   8.975   2.636   1.051  CBF  UF4   3  
UF4  NBE  N1   N  0  1  N  N  N  10.131  35.842   -9.095   7.286   4.279   0.380  NBE  UF4   4  
UF4  CBB  C4   C  0  1  N  N  N  11.363  33.702   -8.808   6.867   1.944   0.010  CBB  UF4   5  
UF4  CAZ  C5   C  0  1  N  N  N  12.093  32.864   -8.071   6.043   1.107  -0.001  CAZ  UF4   6  
UF4  CAW  C6   C  0  1  Y  N  N  12.814  31.855   -7.423   5.038   0.087  -0.013  CAW  UF4   7  
UF4  CAV  C7   C  0  1  Y  N  N  12.818  30.602   -8.049   4.780  -0.634  -1.179  CAV  UF4   8  
UF4  CAX  C8   C  0  1  Y  N  N  13.502  32.033   -6.228   4.309  -0.202   1.145  CAX  UF4   9  
UF4  NAY  N2   N  0  1  Y  N  N  14.167  30.906   -5.720   3.383  -1.136   1.151  NAY  UF4  10  
UF4  CAU  C9   C  0  1  Y  N  N  14.147  29.727   -6.385   3.099  -1.843   0.068  CAU  UF4  11  
UF4  CAT  C10  C  0  1  Y  N  N  13.477  29.568   -7.538   3.790  -1.618  -1.137  CAT  UF4  12  
UF4  NAS  N3   N  0  1  Y  N  N  13.618  28.293   -7.964   3.290  -2.486  -2.053  NAS  UF4  13  
UF4  CAR  C11  C  0  1  Y  N  N  14.381  27.658   -7.057   2.360  -3.210  -1.503  CAR  UF4  14  
UF4  NAH  N4   N  0  1  Y  N  N  14.694  28.541   -6.084   2.201  -2.854  -0.199  NAH  UF4  15  
UF4  CAG  C12  C  0  1  N  N  N  15.519  28.543   -4.910   1.254  -3.444   0.751  CAG  UF4  16  
UF4  CAA  C13  C  0  1  Y  N  N  15.313  27.571   -3.928  -0.001  -2.610   0.793  CAA  UF4  17  
UF4  CAF  C14  C  0  1  Y  N  N  16.372  26.762   -3.523  -1.045  -2.891  -0.068  CAF  UF4  18  
UF4  CAB  C15  C  0  1  Y  N  N  14.092  27.469   -3.257  -0.107  -1.569   1.697  CAB  UF4  19  
UF4  CAC  C16  C  0  1  Y  N  N  13.883  26.541   -2.244  -1.255  -0.801   1.737  CAC  UF4  20  
UF4  CAD  C17  C  0  1  Y  N  N  14.927  25.729   -1.879  -2.305  -1.074   0.872  CAD  UF4  21  
UF4  OAI  O1   O  0  1  N  N  N  14.703  24.829   -0.914  -3.428  -0.306   0.922  OAI  UF4  22  
UF4  CAE  C18  C  0  1  Y  N  N  16.188  25.836   -2.505  -2.200  -2.124  -0.032  CAE  UF4  23  
UF4  OBG  O2   O  0  1  N  N  N  17.220  25.011   -2.115  -3.222  -2.415  -0.883  OBG  UF4  24  
UF4  CBH  C19  C  0  1  N  N  N  16.586  23.757   -1.882  -4.210  -1.397  -1.074  CBH  UF4  25  
UF4  CAJ  C20  C  0  1  N  N  S  15.803  23.984   -0.635  -4.601  -0.842   0.300  CAJ  UF4  26  
UF4  CAK  C21  C  0  1  Y  N  N  15.325  22.848   -0.010  -5.632   0.244   0.139  CAK  UF4  27  
UF4  CAL  C22  C  0  1  Y  N  N  15.497  22.800    1.361  -5.252   1.517  -0.239  CAL  UF4  28  
UF4  NAM  N5   N  0  1  Y  N  N  15.073  21.774    2.095  -6.147   2.476  -0.384  NAM  UF4  29  
UF4  CAP  C23  C  0  1  Y  N  N  14.690  21.846   -0.683  -6.975  -0.024   0.363  CAP  UF4  30  
UF4  CAO  C24  C  0  1  Y  N  N  14.257  20.814    0.095  -7.890   1.003   0.203  CAO  UF4  31  
UF4  CAN  C25  C  0  1  Y  N  N  14.440  20.800    1.475  -7.435   2.260  -0.174  CAN  UF4  32  
UF4  OAQ  O3   O  0  1  N  N  N  13.990  19.709    2.191  -8.321   3.275  -0.333  OAQ  UF4  33  
UF4  CBA  C26  C  0  1  N  N  N  13.663  19.759    3.608  -7.791   4.544  -0.722  CBA  UF4  34  
UF4  H1   H1   H  0  1  N  N  N  12.236  35.420  -10.805   9.301   3.875  -1.355  H1   UF4  35  
UF4  H2   H2   H  0  1  N  N  N  11.611  33.895  -11.521   8.991   2.144  -1.630  H2   UF4  36  
UF4  H3   H3   H  0  1  N  N  N  10.722  35.435  -11.773   7.770   3.352  -2.097  H3   UF4  37  
UF4  H4   H4   H  0  1  N  N  N   8.644  33.602   -9.240   9.740   3.413   1.061  H4   UF4  38  
UF4  H5   H5   H  0  1  N  N  N   8.640  34.383  -10.858   8.521   2.560   2.040  H5   UF4  39  
UF4  H6   H6   H  0  1  N  N  N   9.529  32.843  -10.606   9.429   1.682   0.786  H6   UF4  40  
UF4  H7   H7   H  0  1  N  N  N   9.601  35.638   -8.272   6.859   4.234   1.293  H7   UF4  41  
UF4  H8   H8   H  0  1  N  N  N  10.961  36.339   -8.842   7.962   5.027   0.334  H8   UF4  42  
UF4  H10  H10  H  0  1  N  N  N  12.271  30.473   -8.971   5.329  -0.437  -2.088  H10  UF4  43  
UF4  H11  H11  H  0  1  N  N  N  13.524  32.985   -5.719   4.510   0.351   2.050  H11  UF4  44  
UF4  H12  H12  H  0  1  N  N  N  14.689  26.624   -7.099   1.795  -3.980  -2.007  H12  UF4  45  
UF4  H13  H13  H  0  1  N  N  N  16.560  28.441   -5.249   1.006  -4.457   0.435  H13  UF4  46  
UF4  H14  H14  H  0  1  N  N  N  15.386  29.522   -4.426   1.704  -3.473   1.743  H14  UF4  47  
UF4  H15  H15  H  0  1  N  N  N  17.336  26.855   -4.001  -0.961  -3.707  -0.770  H15  UF4  48  
UF4  H16  H16  H  0  1  N  N  N  13.286  28.132   -3.534   0.708  -1.356   2.372  H16  UF4  49  
UF4  H17  H17  H  0  1  N  N  N  12.923  26.461   -1.756  -1.336   0.012   2.444  H17  UF4  50  
UF4  H18  H18  H  0  1  N  N  N  15.923  23.491   -2.719  -3.799  -0.596  -1.688  H18  UF4  51  
UF4  H19  H19  H  0  1  N  N  N  17.332  22.961   -1.738  -5.087  -1.822  -1.561  H19  UF4  52  
UF4  H20  H20  H  0  1  N  N  N  16.465  24.512    0.067  -5.007  -1.647   0.913  H20  UF4  53  
UF4  H21  H21  H  0  1  N  N  N  15.993  23.624    1.853  -4.208   1.730  -0.419  H21  UF4  54  
UF4  H22  H22  H  0  1  N  N  N  14.541  21.869   -1.752  -7.300  -1.012   0.655  H22  UF4  55  
UF4  H23  H23  H  0  1  N  N  N  13.756  19.980   -0.374  -8.943   0.829   0.369  H23  UF4  56  
UF4  H24  H24  H  0  1  N  N  N  13.329  18.766    3.943  -7.281   4.446  -1.681  H24  UF4  57  
UF4  H25  H25  H  0  1  N  N  N  14.554  20.058    4.179  -8.603   5.264  -0.813  H25  UF4  58  
UF4  H26  H26  H  0  1  N  N  N  12.859  20.491    3.773  -7.083   4.888   0.032  H26  UF4  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
UF4  CBD  CBC  SING  N  N   1  
UF4  CBF  CBC  SING  N  N   2  
UF4  CBC  NBE  SING  N  N   3  
UF4  CBC  CBB  SING  N  N   4  
UF4  CBB  CAZ  TRIP  N  N   5  
UF4  CAZ  CAW  SING  N  N   6  
UF4  CAV  CAT  DOUB  Y  N   7  
UF4  CAV  CAW  SING  Y  N   8  
UF4  NAS  CAT  SING  Y  N   9  
UF4  NAS  CAR  DOUB  Y  N  10  
UF4  CAT  CAU  SING  Y  N  11  
UF4  CAW  CAX  DOUB  Y  N  12  
UF4  CAR  NAH  SING  Y  N  13  
UF4  CAU  NAH  SING  Y  N  14  
UF4  CAU  NAY  DOUB  Y  N  15  
UF4  CAX  NAY  SING  Y  N  16  
UF4  NAH  CAG  SING  N  N  17  
UF4  CAG  CAA  SING  N  N  18  
UF4  CAA  CAF  DOUB  Y  N  19  
UF4  CAA  CAB  SING  Y  N  20  
UF4  CAF  CAE  SING  Y  N  21  
UF4  CAB  CAC  DOUB  Y  N  22  
UF4  CAE  OBG  SING  N  N  23  
UF4  CAE  CAD  DOUB  Y  N  24  
UF4  CAC  CAD  SING  Y  N  25  
UF4  OBG  CBH  SING  N  N  26  
UF4  CBH  CAJ  SING  N  N  27  
UF4  CAD  OAI  SING  N  N  28  
UF4  OAI  CAJ  SING  N  N  29  
UF4  CAP  CAK  DOUB  Y  N  30  
UF4  CAP  CAO  SING  Y  N  31  
UF4  CAJ  CAK  SING  N  N  32  
UF4  CAK  CAL  SING  Y  N  33  
UF4  CAO  CAN  DOUB  Y  N  34  
UF4  CAL  NAM  DOUB  Y  N  35  
UF4  CAN  NAM  SING  Y  N  36  
UF4  CAN  OAQ  SING  N  N  37  
UF4  OAQ  CBA  SING  N  N  38  
UF4  CBD  H1   SING  N  N  39  
UF4  CBD  H2   SING  N  N  40  
UF4  CBD  H3   SING  N  N  41  
UF4  CBF  H4   SING  N  N  42  
UF4  CBF  H5   SING  N  N  43  
UF4  CBF  H6   SING  N  N  44  
UF4  NBE  H7   SING  N  N  45  
UF4  NBE  H8   SING  N  N  46  
UF4  CAV  H10  SING  N  N  47  
UF4  CAX  H11  SING  N  N  48  
UF4  CAR  H12  SING  N  N  49  
UF4  CAG  H13  SING  N  N  50  
UF4  CAG  H14  SING  N  N  51  
UF4  CAF  H15  SING  N  N  52  
UF4  CAB  H16  SING  N  N  53  
UF4  CAC  H17  SING  N  N  54  
UF4  CBH  H18  SING  N  N  55  
UF4  CBH  H19  SING  N  N  56  
UF4  CAJ  H20  SING  N  N  57  
UF4  CAL  H21  SING  N  N  58  
UF4  CAP  H22  SING  N  N  59  
UF4  CAO  H23  SING  N  N  60  
UF4  CBA  H24  SING  N  N  61  
UF4  CBA  H25  SING  N  N  62  
UF4  CBA  H26  SING  N  N  63  
#   #
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
UF4  SMILES            ACDLabs               12.01  "CC(N)(C#Cc1cnc2n(cnc2c1)Cc3cc4c(cc3)OC(CO4)c5cnc(cc5)OC)C"  
UF4  InChI             InChI                 1.03   "InChI=1S/C26H25N5O3/c1-26(2,27)9-8-17-10-20-25(29-12-17)31(16-30-20)14-18-4-6-21-22(11-18)33-15-23(34-21)19-5-7-24(32-3)28-13-19/h4-7,10-13,16,23H,14-15,27H2,1-3H3/t23-/m1/s1"  
UF4  InChIKey          InChI                 1.03   DRBFONOVLOXKJM-HSZRJFAPSA-N  
UF4  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cn1)[C@H]2COc3cc(Cn4cnc5cc(cnc45)C#CC(C)(C)N)ccc3O2"  
UF4  SMILES            CACTVS                3.385  "COc1ccc(cn1)[CH]2COc3cc(Cn4cnc5cc(cnc45)C#CC(C)(C)N)ccc3O2"  
UF4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C#Cc1cc2c(nc1)n(cn2)Cc3ccc4c(c3)OC[C@@H](O4)c5ccc(nc5)OC)N"  
UF4  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C#Cc1cc2c(nc1)n(cn2)Cc3ccc4c(c3)OCC(O4)c5ccc(nc5)OC)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
UF4  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine"  
UF4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[3-[[(2~{S})-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methyl-but-3-yn-2-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UF4  "Create component"  2020-05-14  RCSB  
UF4  "Initial release"   2021-02-10  RCSB  
##
