data_WU1
#

_chem_comp.id                                   WU1
_chem_comp.name                                 "2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H31 Cl N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-13
_chem_comp.pdbx_modified_date                   2021-05-14
_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                       479.014
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WU1
_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       7KPY
_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
WU1  C10   C1   C   0  1  N  N  N  12.647  21.982  -3.546   2.444   0.954  -0.590  C10   WU1   1  
WU1  C13   C2   C   0  1  Y  N  N  15.365  20.426  -1.413   6.111   0.141  -0.210  C13   WU1   2  
WU1  C15   C3   C   0  1  Y  N  N  15.577  21.417  -0.476   6.659   1.406  -0.048  C15   WU1   3  
WU1  C17   C4   C   0  1  N  N  N  16.512  22.163   1.576   8.494   2.882   0.281  C17   WU1   4  
WU1  C20   C5   C   0  1  Y  N  N  10.615  19.656  -1.503  -0.373  -0.548   0.405  C20   WU1   5  
WU1  C22   C6   C   0  1  N  N  N  10.620  20.492   0.886  -0.831  -2.868   0.353  C22   WU1   6  
WU1  C24   C7   C   0  1  N  N  N  10.466  21.687   3.129  -1.332  -5.254   0.899  C24   WU1   7  
WU1  C26   C8   C   0  1  N  N  N  12.718  21.026   2.182  -2.368  -4.188  -1.109  C26   WU1   8  
WU1  C01   C9   C   0  1  N  N  N  10.495  14.190  -4.970  -5.654   1.891  -2.611  C01   WU1   9  
WU1  C02   C10  C   0  1  Y  N  N  11.046  13.539  -3.698  -6.185   1.941  -1.202  C02   WU1  10  
WU1  C03   C11  C   0  1  Y  N  N  11.323  14.142  -2.487  -5.547   1.515  -0.069  C03   WU1  11  
WU1  C04   C12  C   0  1  Y  N  N  11.102  15.625  -2.155  -4.198   0.912   0.051  C04   WU1  12  
WU1  C05   C13  C   0  1  Y  N  N  11.502  16.608  -3.048  -3.092   1.714   0.257  C05   WU1  13  
WU1  C06   C14  C   0  1  Y  N  N  11.271  17.972  -2.725  -1.823   1.115   0.360  C06   WU1  14  
WU1  C08   C15  C   0  1  Y  N  N  11.148  20.149  -2.660   0.281   0.627   0.578  C08   WU1  15  
WU1  C09   C16  C   0  1  N  N  N  11.260  21.630  -3.021   1.768   0.786   0.772  C09   WU1  16  
WU1  C11   C17  C   0  1  Y  N  N  13.690  21.769  -2.467   3.930   1.113  -0.397  C11   WU1  17  
WU1  C12   C18  C   0  1  Y  N  N  14.408  20.588  -2.410   4.747  -0.002  -0.387  C12   WU1  18  
WU1  C18   C19  C   0  1  Y  N  N  14.844  22.595  -0.549   5.836   2.523  -0.058  C18   WU1  19  
WU1  C19   C20  C   0  1  Y  N  N  13.907  22.769  -1.544   4.473   2.373  -0.230  C19   WU1  20  
WU1  C23   C21  C   0  1  N  N  N   9.800  21.433   1.775  -0.255  -4.167   0.921  C23   WU1  21  
WU1  C25   C22  C   0  1  N  N  N  11.951  22.023   3.039  -1.792  -5.487  -0.541  C25   WU1  22  
WU1  C27   C23  C   0  1  N  N  N  12.078  20.909   0.792  -1.291  -3.101  -1.087  C27   WU1  23  
WU1  C29   C24  C   0  1  Y  N  N  10.289  17.334  -0.659  -2.809  -1.038   0.075  C29   WU1  24  
WU1  C30   C25  C   0  1  Y  N  N  10.501  15.992  -0.957  -4.033  -0.492  -0.035  C30   WU1  25  
WU1  C31   C26  C   0  1  Y  N  N  11.821  13.137  -1.632  -6.484   1.790   0.967  C31   WU1  26  
WU1  C32   C27  C   0  1  N  N  N  12.277  13.254  -0.177  -6.307   1.523   2.440  C32   WU1  27  
WU1  N07   N1   N   0  1  Y  N  N  11.554  19.136  -3.410  -0.613   1.622   0.548  N07   WU1  28  
WU1  N21   N2   N   0  1  N  N  N  10.048  20.476  -0.448   0.203  -1.824   0.374  N21   WU1  29  
WU1  N28   N3   N   0  1  Y  N  N  10.696  18.297  -1.557  -1.704  -0.253   0.271  N28   WU1  30  
WU1  N33   N4   N   0  1  Y  N  N  11.835  11.991  -2.325  -7.522   2.318   0.389  N33   WU1  31  
WU1  O16   O1   O   0  1  N  N  N  16.546  21.232   0.534   8.000   1.551   0.121  O16   WU1  32  
WU1  O34   O2   O   0  1  Y  N  N  11.363  12.274  -3.579  -7.374   2.414  -0.806  O34   WU1  33  
WU1  CL14  CL1  CL  0  0  N  N  N  16.310  18.911  -1.331   7.138  -1.258  -0.198  CL14  WU1  34  
WU1  H1    H1   H   0  1  N  N  N  12.882  21.341  -4.408   2.249   0.074  -1.204  H1    WU1  35  
WU1  H2    H2   H   0  1  N  N  N  12.659  23.036  -3.859   2.046   1.839  -1.087  H2    WU1  36  
WU1  H3    H3   H   0  1  N  N  N  17.303  21.929   2.304   8.245   3.471  -0.601  H3    WU1  37  
WU1  H4    H4   H   0  1  N  N  N  16.674  23.173   1.171   8.038   3.335   1.161  H4    WU1  38  
WU1  H5    H5   H   0  1  N  N  N  15.532  22.120   2.074   9.577   2.856   0.407  H5    WU1  39  
WU1  H6    H6   H   0  1  N  N  N  10.573  19.481   1.316  -1.680  -2.551   0.959  H6    WU1  40  
WU1  H7    H7   H   0  1  N  N  N   9.950  22.528   3.615  -0.922  -6.179   1.304  H7    WU1  41  
WU1  H8    H8   H   0  1  N  N  N  10.353  20.782   3.745  -2.181  -4.937   1.505  H8    WU1  42  
WU1  H9    H9   H   0  1  N  N  N  12.703  20.041   2.672  -2.696  -4.354  -2.135  H9    WU1  43  
WU1  H10   H10  H   0  1  N  N  N  13.758  21.366   2.074  -3.217  -3.871  -0.503  H10   WU1  44  
WU1  H11   H11  H   0  1  N  N  N  10.408  13.432  -5.762  -6.395   2.309  -3.293  H11   WU1  45  
WU1  H12   H12  H   0  1  N  N  N   9.503  14.618  -4.762  -4.734   2.473  -2.674  H12   WU1  46  
WU1  H13   H13  H   0  1  N  N  N  11.178  14.988  -5.299  -5.449   0.857  -2.886  H13   WU1  47  
WU1  H14   H14  H   0  1  N  N  N  11.983  16.340  -3.977  -3.198   2.786   0.326  H14   WU1  48  
WU1  H15   H15  H   0  1  N  N  N  11.056  22.232  -2.123   2.166  -0.099   1.268  H15   WU1  49  
WU1  H16   H16  H   0  1  N  N  N  10.516  21.865  -3.796   1.962   1.666   1.385  H16   WU1  50  
WU1  H17   H17  H   0  1  N  N  N  14.228  19.803  -3.129   4.321  -0.985  -0.518  H17   WU1  51  
WU1  H18   H18  H   0  1  N  N  N  15.009  23.377   0.177   6.260   3.508   0.068  H18   WU1  52  
WU1  H19   H19  H   0  1  N  N  N  13.343  23.688  -1.601   3.832   3.243  -0.238  H19   WU1  53  
WU1  H20   H20  H   0  1  N  N  N   9.680  22.395   1.255   0.593  -4.484   0.315  H20   WU1  54  
WU1  H21   H21  H   0  1  N  N  N   8.811  20.983   1.947   0.072  -4.001   1.947  H21   WU1  55  
WU1  H22   H22  H   0  1  N  N  N  12.377  22.019   4.053  -0.944  -5.804  -1.147  H22   WU1  56  
WU1  H23   H23  H   0  1  N  N  N  12.061  23.025   2.599  -2.559  -6.261  -0.557  H23   WU1  57  
WU1  H24   H24  H   0  1  N  N  N  12.628  20.157   0.207  -1.701  -2.176  -1.492  H24   WU1  58  
WU1  H25   H25  H   0  1  N  N  N  12.139  21.884   0.287  -0.442  -3.418  -1.693  H25   WU1  59  
WU1  H26   H26  H   0  1  N  N  N   9.810  17.618   0.266  -2.696  -2.110   0.007  H26   WU1  60  
WU1  H27   H27  H   0  1  N  N  N  10.197  15.231  -0.253  -4.892  -1.126  -0.196  H27   WU1  61  
WU1  H28   H28  H   0  1  N  N  N  12.606  12.269   0.185  -5.857   2.393   2.916  H28   WU1  62  
WU1  H29   H29  H   0  1  N  N  N  13.113  13.966  -0.111  -7.279   1.323   2.892  H29   WU1  63  
WU1  H30   H30  H   0  1  N  N  N  11.441  13.612   0.442  -5.659   0.657   2.577  H30   WU1  64  
WU1  H31   H31  H   0  1  N  N  N  10.074  21.420  -0.778   0.829  -1.920  -0.412  H31   WU1  65  
#   #
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
WU1  C01  C02   SING  N  N   1  
WU1  C02  O34   SING  Y  N   2  
WU1  C02  C03   DOUB  Y  N   3  
WU1  O34  N33   SING  Y  N   4  
WU1  C10  C09   SING  N  N   5  
WU1  C10  C11   SING  N  N   6  
WU1  N07  C06   DOUB  Y  N   7  
WU1  N07  C08   SING  Y  N   8  
WU1  C05  C06   SING  Y  N   9  
WU1  C05  C04   DOUB  Y  N  10  
WU1  C09  C08   SING  N  N  11  
WU1  C06  N28   SING  Y  N  12  
WU1  C08  C20   DOUB  Y  N  13  
WU1  C03  C04   SING  N  N  14  
WU1  C03  C31   SING  Y  N  15  
WU1  C11  C12   DOUB  Y  N  16  
WU1  C11  C19   SING  Y  N  17  
WU1  C12  C13   SING  Y  N  18  
WU1  N33  C31   DOUB  Y  N  19  
WU1  C04  C30   SING  Y  N  20  
WU1  C31  C32   SING  N  N  21  
WU1  N28  C20   SING  Y  N  22  
WU1  N28  C29   SING  Y  N  23  
WU1  C19  C18   DOUB  Y  N  24  
WU1  C20  N21   SING  N  N  25  
WU1  C13  CL14  SING  N  N  26  
WU1  C13  C15   DOUB  Y  N  27  
WU1  C30  C29   DOUB  Y  N  28  
WU1  C18  C15   SING  Y  N  29  
WU1  C15  O16   SING  N  N  30  
WU1  N21  C22   SING  N  N  31  
WU1  O16  C17   SING  N  N  32  
WU1  C27  C22   SING  N  N  33  
WU1  C27  C26   SING  N  N  34  
WU1  C22  C23   SING  N  N  35  
WU1  C23  C24   SING  N  N  36  
WU1  C26  C25   SING  N  N  37  
WU1  C25  C24   SING  N  N  38  
WU1  C10  H1    SING  N  N  39  
WU1  C10  H2    SING  N  N  40  
WU1  C17  H3    SING  N  N  41  
WU1  C17  H4    SING  N  N  42  
WU1  C17  H5    SING  N  N  43  
WU1  C22  H6    SING  N  N  44  
WU1  C24  H7    SING  N  N  45  
WU1  C24  H8    SING  N  N  46  
WU1  C26  H9    SING  N  N  47  
WU1  C26  H10   SING  N  N  48  
WU1  C01  H11   SING  N  N  49  
WU1  C01  H12   SING  N  N  50  
WU1  C01  H13   SING  N  N  51  
WU1  C05  H14   SING  N  N  52  
WU1  C09  H15   SING  N  N  53  
WU1  C09  H16   SING  N  N  54  
WU1  C12  H17   SING  N  N  55  
WU1  C18  H18   SING  N  N  56  
WU1  C19  H19   SING  N  N  57  
WU1  C23  H20   SING  N  N  58  
WU1  C23  H21   SING  N  N  59  
WU1  C25  H22   SING  N  N  60  
WU1  C25  H23   SING  N  N  61  
WU1  C27  H24   SING  N  N  62  
WU1  C27  H25   SING  N  N  63  
WU1  C29  H26   SING  N  N  64  
WU1  C30  H27   SING  N  N  65  
WU1  C32  H28   SING  N  N  66  
WU1  C32  H29   SING  N  N  67  
WU1  C32  H30   SING  N  N  68  
WU1  N21  H31   SING  N  N  69  
#   #
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
WU1  InChI             InChI                 1.03   "InChI=1S/C27H31ClN4O2/c1-17-26(18(2)34-31-17)20-13-14-32-25(16-20)30-23(27(32)29-21-7-5-4-6-8-21)11-9-19-10-12-24(33-3)22(28)15-19/h10,12-16,21,29H,4-9,11H2,1-3H3"  
WU1  InChIKey          InChI                 1.03   NZXSWCLCRDCHGN-UHFFFAOYSA-N  
WU1  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(CCc2nc3cc(ccn3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl"  
WU1  SMILES            CACTVS                3.385  "COc1ccc(CCc2nc3cc(ccn3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl"  
WU1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(c(on1)C)c2ccn3c(c2)nc(c3NC4CCCCC4)CCc5ccc(c(c5)Cl)OC"  
WU1  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(c(on1)C)c2ccn3c(c2)nc(c3NC4CCCCC4)CCc5ccc(c(c5)Cl)OC"  
#
_pdbx_chem_comp_identifier.comp_id          WU1
_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       "2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-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
WU1  "Create component"  2020-11-13  RCSB  
WU1  "Initial release"   2021-05-19  RCSB  
##
