data_CKO
#

_chem_comp.id                                   CKO
_chem_comp.name                                 "E-4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H31 N5 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-08
_chem_comp.pdbx_modified_date                   2019-11-29
_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                       533.620
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CKO
_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       6JZ0
_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
CKO  C5   C1   C  0  1  Y  N  N  -21.805  -52.378   0.415   1.977  -1.756   1.119  C5   CKO   1  
CKO  C6   C2   C  0  1  Y  N  N  -21.135  -53.256   1.175   1.999  -2.942   1.872  C6   CKO   2  
CKO  N1   N1   N  0  1  Y  N  N  -21.736  -54.299   1.760   2.858  -3.033   2.884  N1   CKO   3  
CKO  C2   C3   C  0  1  Y  N  N  -23.099  -54.509   1.588   3.666  -2.035   3.174  C2   CKO   4  
CKO  N3   N2   N  0  1  Y  N  N  -23.783  -53.597   0.796   3.678  -0.905   2.493  N3   CKO   5  
CKO  C4   C4   C  0  1  Y  N  N  -23.129  -52.569   0.234   2.856  -0.720   1.463  C4   CKO   6  
CKO  CAG  C5   C  0  1  Y  N  N  -20.884  -51.481  -0.009   0.944  -1.950   0.095  CAG  CKO   7  
CKO  CAH  C6   C  0  1  Y  N  N  -19.697  -51.833   0.521   0.441  -3.205   0.309  CAH  CKO   8  
CKO  CAJ  C7   C  0  1  Y  N  N  -18.472  -51.289   0.433  -0.628  -3.841  -0.483  CAJ  CKO   9  
CKO  CAK  C8   C  0  1  Y  N  N  -21.116  -50.410  -0.790   0.530  -0.989  -0.952  CAK  CKO  10  
CKO  CAM  C9   C  0  1  N  N  S  -25.210  -51.833  -0.945   3.794   1.537   1.125  CAM  CKO  11  
CKO  CAN  C10  C  0  1  Y  N  N  -26.166  -51.974   0.087   4.069   2.406  -0.075  CAN  CKO  12  
CKO  CAO  C11  C  0  1  N  N  N  -25.571  -50.579  -1.745   3.171   2.383   2.236  CAO  CKO  13  
CKO  CAQ  C12  C  0  1  Y  N  N  -18.096  -50.293  -0.466  -0.577  -3.815  -1.879  CAQ  CKO  14  
CKO  CAR  C13  C  0  1  Y  N  N  -16.790  -49.808  -0.468  -1.580  -4.411  -2.614  CAR  CKO  15  
CKO  CAS  C14  C  0  1  Y  N  N  -15.843  -50.305   0.421  -2.636  -5.034  -1.972  CAS  CKO  16  
CKO  CAT  C15  C  0  1  Y  N  N  -16.206  -51.298   1.319  -2.694  -5.063  -0.589  CAT  CKO  17  
CKO  CAU  C16  C  0  1  Y  N  N  -17.511  -51.780   1.317  -1.694  -4.476   0.159  CAU  CKO  18  
CKO  CAV  C17  C  0  1  Y  N  N  -21.618  -49.268  -0.181   1.414  -0.646  -1.977  CAV  CKO  19  
CKO  CAW  C18  C  0  1  Y  N  N  -21.868  -48.126  -0.926   1.026   0.250  -2.951  CAW  CKO  20  
CKO  CAX  C19  C  0  1  Y  N  N  -21.613  -48.125  -2.289  -0.236   0.812  -2.918  CAX  CKO  21  
CKO  CAY  C20  C  0  1  Y  N  N  -21.114  -49.255  -2.926  -1.123   0.478  -1.901  CAY  CKO  22  
CKO  CAZ  C21  C  0  1  Y  N  N  -20.852  -50.405  -2.171  -0.745  -0.427  -0.921  CAZ  CKO  23  
CKO  CBB  C22  C  0  1  N  N  N  -19.983  -49.817  -4.929  -2.976   1.348  -0.690  CBB  CKO  24  
CKO  CBC  C23  C  0  1  N  N  N  -19.876  -49.368  -6.391  -4.272   2.043  -0.659  CBC  CKO  25  
CKO  CBE  C24  C  0  1  N  N  N  -18.922  -50.091  -7.364  -4.841   2.338   0.506  CBE  CKO  26  
CKO  CBF  C25  C  0  1  N  N  N  -18.855  -49.536  -8.810  -6.169   3.050   0.538  CBF  CKO  27  
CKO  CBH  C26  C  0  1  N  N  N  -17.662  -47.581  -7.863  -6.720   2.221   2.744  CBH  CKO  28  
CKO  CBI  C27  C  0  1  N  N  N  -19.863  -47.254  -8.779  -8.486   2.802   1.193  CBI  CKO  29  
CKO  CBJ  C28  C  0  1  Y  N  N  -27.434  -52.442  -0.248   3.042   2.735  -0.940  CBJ  CKO  30  
CKO  CBK  C29  C  0  1  Y  N  N  -28.426  -52.595   0.715   3.294   3.532  -2.041  CBK  CKO  31  
CKO  CBL  C30  C  0  1  Y  N  N  -28.161  -52.272   2.039   4.573   4.002  -2.276  CBL  CKO  32  
CKO  CBM  C31  C  0  1  Y  N  N  -26.901  -51.799   2.387   5.599   3.675  -1.410  CBM  CKO  33  
CKO  CBN  C32  C  0  1  Y  N  N  -25.911  -51.644   1.418   5.346   2.881  -0.307  CBN  CKO  34  
CKO  NAL  N3   N  0  1  N  N  N  -23.797  -51.688  -0.513   2.868   0.465   0.749  NAL  CKO  35  
CKO  NBA  N4   N  0  1  N  N  N  -20.895  -49.105  -4.240  -2.400   1.049  -1.871  NBA  CKO  36  
CKO  NBG  N5   N  0  1  N  N  N  -18.631  -48.061  -8.859  -7.125   2.268   1.333  NBG  CKO  37  
CKO  OAI  O1   O  0  1  Y  N  N  -19.871  -52.902   1.222   1.077  -3.772   1.354  OAI  CKO  38  
CKO  OAP  O2   O  0  1  N  N  N  -26.228  -50.942  -2.960   2.009   3.046   1.735  OAP  CKO  39  
CKO  OBD  O3   O  0  1  N  N  N  -19.308  -50.742  -4.484  -2.425   1.043   0.350  OBD  CKO  40  
CKO  H1   H1   H  0  1  N  N  N  -23.604  -55.345   2.050   4.349  -2.147   4.003  H1   CKO  41  
CKO  H2   H2   H  0  1  N  N  N  -25.278  -52.696  -1.624   4.728   1.102   1.480  H2   CKO  42  
CKO  H3   H3   H  0  1  N  N  N  -24.653  -50.021  -1.981   2.891   1.739   3.070  H3   CKO  43  
CKO  H4   H4   H  0  1  N  N  N  -26.241  -49.945  -1.145   3.894   3.124   2.577  H4   CKO  44  
CKO  H5   H5   H  0  1  N  N  N  -18.819  -49.896  -1.163   0.246  -3.329  -2.382  H5   CKO  45  
CKO  H6   H6   H  0  1  N  N  N  -16.509  -49.036  -1.169  -1.542  -4.392  -3.693  H6   CKO  46  
CKO  H7   H7   H  0  1  N  N  N  -14.834  -49.921   0.412  -3.419  -5.500  -2.552  H7   CKO  47  
CKO  H8   H8   H  0  1  N  N  N  -15.481  -51.694   2.015  -3.521  -5.551  -0.095  H8   CKO  48  
CKO  H9   H9   H  0  1  N  N  N  -17.787  -52.554   2.018  -1.738  -4.504   1.237  H9   CKO  49  
CKO  H10  H10  H  0  1  N  N  N  -21.815  -49.269   0.881   2.401  -1.083  -2.006  H10  CKO  50  
CKO  H11  H11  H  0  1  N  N  N  -22.260  -47.241  -0.447   1.712   0.514  -3.743  H11  CKO  51  
CKO  H12  H12  H  0  1  N  N  N  -21.805  -47.232  -2.865  -0.534   1.514  -3.683  H12  CKO  52  
CKO  H13  H13  H  0  1  N  N  N  -20.448  -51.286  -2.648  -1.433  -0.688  -0.130  H13  CKO  53  
CKO  H14  H14  H  0  1  N  N  N  -20.473  -48.539  -6.742  -4.761   2.314  -1.583  H14  CKO  54  
CKO  H15  H15  H  0  1  N  N  N  -18.331  -50.940  -7.054  -4.352   2.067   1.430  H15  CKO  55  
CKO  H16  H16  H  0  1  N  N  N  -19.804  -49.763  -9.317  -6.042   4.035   0.987  H16  CKO  56  
CKO  H17  H17  H  0  1  N  N  N  -18.029  -50.034  -9.339  -6.546   3.160  -0.479  H17  CKO  57  
CKO  H18  H18  H  0  1  N  N  N  -17.548  -46.491  -7.957  -6.678   3.234   3.145  H18  CKO  58  
CKO  H19  H19  H  0  1  N  N  N  -18.023  -47.826  -6.853  -7.445   1.636   3.311  H19  CKO  59  
CKO  H20  H20  H  0  1  N  N  N  -16.690  -48.067  -8.033  -5.737   1.757   2.825  H20  CKO  60  
CKO  H21  H21  H  0  1  N  N  N  -19.605  -46.185  -8.822  -8.787   2.762   0.146  H21  CKO  61  
CKO  H22  H22  H  0  1  N  N  N  -20.522  -47.506  -9.623  -9.174   2.205   1.792  H22  CKO  62  
CKO  H23  H23  H  0  1  N  N  N  -20.381  -47.468  -7.832  -8.508   3.836   1.538  H23  CKO  63  
CKO  H24  H24  H  0  1  N  N  N  -27.652  -52.691  -1.276   2.043   2.367  -0.757  H24  CKO  64  
CKO  H25  H25  H  0  1  N  N  N  -29.401  -52.965   0.433   2.492   3.788  -2.717  H25  CKO  65  
CKO  H26  H26  H  0  1  N  N  N  -28.927  -52.387   2.792   4.770   4.625  -3.136  H26  CKO  66  
CKO  H27  H27  H  0  1  N  N  N  -26.688  -51.550   3.416   6.598   4.042  -1.593  H27  CKO  67  
CKO  H28  H28  H  0  1  N  N  N  -24.940  -51.266   1.700   6.148   2.628   0.372  H28  CKO  68  
CKO  H29  H29  H  0  1  N  N  N  -23.268  -51.600  -1.357   2.264   0.587   0.000  H29  CKO  69  
CKO  H30  H30  H  0  1  N  N  N  -21.438  -48.427  -4.736  -2.870   1.230  -2.700  H30  CKO  70  
CKO  H32  H32  H  0  1  N  N  N  -26.448  -50.157  -3.448   1.561   3.602   2.388  H32  CKO  71  
#   #
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
CKO  NBG  CBF  SING  N  N   1  
CKO  NBG  CBI  SING  N  N   2  
CKO  NBG  CBH  SING  N  N   3  
CKO  CBF  CBE  SING  N  N   4  
CKO  CBE  CBC  DOUB  N  E   5  
CKO  CBC  CBB  SING  N  N   6  
CKO  CBB  OBD  DOUB  N  N   7  
CKO  CBB  NBA  SING  N  N   8  
CKO  NBA  CAY  SING  N  N   9  
CKO  OAP  CAO  SING  N  N  10  
CKO  CAY  CAX  DOUB  Y  N  11  
CKO  CAY  CAZ  SING  Y  N  12  
CKO  CAX  CAW  SING  Y  N  13  
CKO  CAZ  CAK  DOUB  Y  N  14  
CKO  CAO  CAM  SING  N  N  15  
CKO  CAM  NAL  SING  N  N  16  
CKO  CAM  CAN  SING  N  N  17  
CKO  CAW  CAV  DOUB  Y  N  18  
CKO  CAK  CAV  SING  Y  N  19  
CKO  CAK  CAG  SING  N  N  20  
CKO  NAL  C4   SING  N  N  21  
CKO  CAR  CAQ  DOUB  Y  N  22  
CKO  CAR  CAS  SING  Y  N  23  
CKO  CAQ  CAJ  SING  Y  N  24  
CKO  CBJ  CAN  DOUB  Y  N  25  
CKO  CBJ  CBK  SING  Y  N  26  
CKO  CAG  C5   SING  Y  N  27  
CKO  CAG  CAH  DOUB  Y  N  28  
CKO  CAN  CBN  SING  Y  N  29  
CKO  C4   C5   DOUB  Y  N  30  
CKO  C4   N3   SING  Y  N  31  
CKO  C5   C6   SING  Y  N  32  
CKO  CAS  CAT  DOUB  Y  N  33  
CKO  CAJ  CAH  SING  N  N  34  
CKO  CAJ  CAU  DOUB  Y  N  35  
CKO  CAH  OAI  SING  Y  N  36  
CKO  CBK  CBL  DOUB  Y  N  37  
CKO  N3   C2   DOUB  Y  N  38  
CKO  C6   OAI  SING  Y  N  39  
CKO  C6   N1   DOUB  Y  N  40  
CKO  CAU  CAT  SING  Y  N  41  
CKO  CBN  CBM  DOUB  Y  N  42  
CKO  C2   N1   SING  Y  N  43  
CKO  CBL  CBM  SING  Y  N  44  
CKO  C2   H1   SING  N  N  45  
CKO  CAM  H2   SING  N  N  46  
CKO  CAO  H3   SING  N  N  47  
CKO  CAO  H4   SING  N  N  48  
CKO  CAQ  H5   SING  N  N  49  
CKO  CAR  H6   SING  N  N  50  
CKO  CAS  H7   SING  N  N  51  
CKO  CAT  H8   SING  N  N  52  
CKO  CAU  H9   SING  N  N  53  
CKO  CAV  H10  SING  N  N  54  
CKO  CAW  H11  SING  N  N  55  
CKO  CAX  H12  SING  N  N  56  
CKO  CAZ  H13  SING  N  N  57  
CKO  CBC  H14  SING  N  N  58  
CKO  CBE  H15  SING  N  N  59  
CKO  CBF  H16  SING  N  N  60  
CKO  CBF  H17  SING  N  N  61  
CKO  CBH  H18  SING  N  N  62  
CKO  CBH  H19  SING  N  N  63  
CKO  CBH  H20  SING  N  N  64  
CKO  CBI  H21  SING  N  N  65  
CKO  CBI  H22  SING  N  N  66  
CKO  CBI  H23  SING  N  N  67  
CKO  CBJ  H24  SING  N  N  68  
CKO  CBK  H25  SING  N  N  69  
CKO  CBL  H26  SING  N  N  70  
CKO  CBM  H27  SING  N  N  71  
CKO  CBN  H28  SING  N  N  72  
CKO  NAL  H29  SING  N  N  73  
CKO  NBA  H30  SING  N  N  74  
CKO  OAP  H32  SING  N  N  75  
#   #
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
CKO  InChI             InChI                 1.03   "InChI=1S/C32H31N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b17-10+/t26-/m1/s1"  
CKO  InChIKey          InChI                 1.03   NQAMTZUVRFRJCZ-VMMYIZNOSA-N  
CKO  SMILES_CANONICAL  CACTVS                3.385  "CN(C)C\C=C\C(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5"  
CKO  SMILES            CACTVS                3.385  "CN(C)CC=CC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5"  
CKO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)C/C=C/C(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5"  
CKO  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)CC=CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5"  
#
_pdbx_chem_comp_identifier.comp_id          CKO
_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       "(~{E})-4-(dimethylamino)-~{N}-[3-[4-[[(1~{S})-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CKO  "Create component"  2019-05-08  PDBJ  
CKO  "Initial release"   2019-12-04  RCSB  
##
