data_5J6
#

_chem_comp.id                                   5J6
_chem_comp.name                                 "methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H18 Br F N4 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        NVR10-001E2
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-09-29
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       493.349
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    5J6
_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       5E0I
_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
5J6  F1   F1   F   0  1  N  N  N  153.513  -60.858  128.176  -5.799  -2.371  -0.104  F31   5J6   1  
5J6  C27  C1   C   0  1  Y  N  N  152.850  -60.302  127.167  -4.576  -1.827   0.080  C27   5J6   2  
5J6  C26  C2   C   0  1  Y  N  N  153.472  -59.360  126.395  -4.083  -0.912  -0.836  C26   5J6   3  
5J6  C25  C3   C   0  1  Y  N  N  152.773  -58.713  125.357  -2.834  -0.353  -0.652  C25   5J6   4  
5J6  BR1  BR1  BR  0  0  N  N  N  153.683  -57.414  124.369  -2.162   0.896  -1.902  BR30  5J6   5  
5J6  C28  C4   C   0  1  Y  N  N  151.504  -60.635  126.922  -3.822  -2.182   1.188  C28   5J6   6  
5J6  C29  C5   C   0  1  Y  N  N  150.812  -59.992  125.871  -2.573  -1.630   1.381  C29   5J6   7  
5J6  C24  C6   C   0  1  Y  N  N  151.453  -59.049  125.061  -2.069  -0.712   0.459  C24   5J6   8  
5J6  C6   C7   C   0  1  Y  N  N  150.673  -58.370  123.977  -0.729  -0.116   0.662  C6    5J6   9  
5J6  N5   N1   N   0  1  Y  N  N  149.665  -57.659  124.730  -0.571   1.203   0.677  N5    5J6  10  
5J6  C4   C8   C   0  1  Y  N  N  148.304  -58.061  124.620   0.628   1.740   0.859  C4    5J6  11  
5J6  C15  C9   C   0  1  Y  N  N  147.260  -57.449  125.473   0.760   3.211   0.870  C15   5J6  12  
5J6  S19  S1   S   0  1  Y  N  N  147.630  -56.523  126.888  -0.560   4.358   0.659  S19   5J6  13  
5J6  C18  C10  C   0  1  Y  N  N  145.968  -56.381  127.244   0.535   5.662   0.820  C18   5J6  14  
5J6  C17  C11  C   0  1  Y  N  N  145.194  -57.039  126.285   1.769   5.178   1.014  C17   5J6  15  
5J6  N16  N2   N   0  1  Y  N  N  145.922  -57.635  125.310   1.871   3.872   1.043  N16   5J6  16  
5J6  N3   N3   N   0  1  Y  N  N  147.889  -59.059  123.802   1.716   0.995   1.032  N3    5J6  17  
5J6  C7   C12  C   0  1  Y  N  N  150.128  -59.390  123.036   0.404  -0.940   0.848  C7    5J6  18  
5J6  C20  C13  C   0  1  N  N  N  151.072  -60.038  122.128   0.282  -2.407   0.839  C20   5J6  19  
5J6  O22  O1   O   0  1  N  N  N  152.433  -59.775  122.379   0.043  -3.071   1.988  O22   5J6  20  
5J6  C23  C14  C   0  1  N  N  N  153.368  -59.995  121.324  -0.065  -4.516   1.904  C23   5J6  21  
5J6  O21  O2   O   0  1  N  N  N  150.748  -60.704  121.154   0.397  -3.020  -0.204  O21   5J6  22  
5J6  C2   C15  C   0  1  Y  N  N  148.680  -59.701  122.979   1.648  -0.322   1.031  C2    5J6  23  
5J6  C1   C16  C   0  1  N  N  N  148.103  -60.750  122.070   2.890  -1.151   1.233  C1    5J6  24  
5J6  N9   N4   N   0  1  N  N  N  146.862  -61.267  122.647   3.504  -1.440  -0.070  N9    5J6  25  
5J6  C14  C17  C   0  1  N  N  N  146.099  -62.012  121.648   4.010  -0.211  -0.697  C14   5J6  26  
5J6  C13  C18  C   0  1  N  N  N  144.755  -62.432  122.260   4.587  -0.547  -2.075  C13   5J6  27  
5J6  O12  O3   O   0  1  N  N  N  144.973  -63.189  123.472   5.605  -1.541  -1.930  O12   5J6  28  
5J6  C11  C19  C   0  1  N  N  N  145.811  -62.490  124.422   5.146  -2.752  -1.323  C11   5J6  29  
5J6  C10  C20  C   0  1  N  N  N  147.149  -62.095  123.833   4.576  -2.437   0.062  C10   5J6  30  
5J6  H1   H1   H   0  1  N  N  N  154.506  -59.110  126.582  -4.676  -0.636  -1.696  H1    5J6  31  
5J6  H2   H2   H   0  1  N  N  N  151.005  -61.374  127.531  -4.213  -2.893   1.901  H2    5J6  32  
5J6  H3   H3   H   0  1  N  N  N  149.775  -60.232  125.691  -1.987  -1.908   2.244  H3    5J6  33  
5J6  H4   H4   H   0  1  N  N  N  145.568  -55.853  128.097   0.274   6.709   0.773  H4    5J6  34  
5J6  H5   H5   H   0  1  N  N  N  144.115  -57.070  126.318   2.625   5.824   1.142  H5    5J6  35  
5J6  H6   H6   H   0  1  N  N  N  154.381  -59.746  121.673  -0.258  -4.924   2.896  H6    5J6  36  
5J6  H7   H7   H   0  1  N  N  N  153.335  -61.051  121.019  -0.885  -4.781   1.237  H7    5J6  37  
5J6  H8   H8   H   0  1  N  N  N  153.109  -59.357  120.466   0.867  -4.928   1.516  H8    5J6  38  
5J6  H9   H9   H   0  1  N  N  N  148.824  -61.572  121.955   3.597  -0.601   1.854  H9    5J6  39  
5J6  H10  H10  H   0  1  N  N  N  147.893  -60.307  121.086   2.625  -2.087   1.725  H10   5J6  40  
5J6  H12  H12  H   0  1  N  N  N  146.662  -62.907  121.345   3.195   0.504  -0.808  H12   5J6  41  
5J6  H13  H13  H   0  1  N  N  N  145.921  -61.375  120.769   4.791   0.222  -0.072  H13   5J6  42  
5J6  H14  H14  H   0  1  N  N  N  144.166  -61.533  122.494   3.794  -0.930  -2.717  H14   5J6  43  
5J6  H15  H15  H   0  1  N  N  N  144.205  -63.053  121.538   5.015   0.351  -2.520  H15   5J6  44  
5J6  H16  H16  H   0  1  N  N  N  145.288  -61.580  124.751   4.370  -3.198  -1.944  H16   5J6  45  
5J6  H17  H17  H   0  1  N  N  N  145.986  -63.146  125.288   5.979  -3.448  -1.225  H17   5J6  46  
5J6  H18  H18  H   0  1  N  N  N  147.714  -62.992  123.541   5.366  -2.040   0.700  H18   5J6  47  
5J6  H19  H19  H   0  1  N  N  N  147.731  -61.518  124.567   4.173  -3.348   0.505  H19   5J6  48  
#   #
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
5J6  O21  C20  DOUB  N  N   1  
5J6  C23  O22  SING  N  N   2  
5J6  C14  C13  SING  N  N   3  
5J6  C14  N9   SING  N  N   4  
5J6  C1   N9   SING  N  N   5  
5J6  C1   C2   SING  N  N   6  
5J6  C20  O22  SING  N  N   7  
5J6  C20  C7   SING  N  N   8  
5J6  C13  O12  SING  N  N   9  
5J6  N9   C10  SING  N  N  10  
5J6  C2   C7   DOUB  Y  N  11  
5J6  C2   N3   SING  Y  N  12  
5J6  C7   C6   SING  Y  N  13  
5J6  O12  C11  SING  N  N  14  
5J6  N3   C4   DOUB  Y  N  15  
5J6  C10  C11  SING  N  N  16  
5J6  C6   N5   DOUB  Y  N  17  
5J6  C6   C24  SING  N  N  18  
5J6  BR1  C25  SING  N  N  19  
5J6  C4   N5   SING  Y  N  20  
5J6  C4   C15  SING  N  N  21  
5J6  C24  C25  DOUB  Y  N  22  
5J6  C24  C29  SING  Y  N  23  
5J6  N16  C15  DOUB  Y  N  24  
5J6  N16  C17  SING  Y  N  25  
5J6  C25  C26  SING  Y  N  26  
5J6  C15  S19  SING  Y  N  27  
5J6  C29  C28  DOUB  Y  N  28  
5J6  C17  C18  DOUB  Y  N  29  
5J6  C26  C27  DOUB  Y  N  30  
5J6  S19  C18  SING  Y  N  31  
5J6  C28  C27  SING  Y  N  32  
5J6  C27  F1   SING  N  N  33  
5J6  C26  H1   SING  N  N  34  
5J6  C28  H2   SING  N  N  35  
5J6  C29  H3   SING  N  N  36  
5J6  C18  H4   SING  N  N  37  
5J6  C17  H5   SING  N  N  38  
5J6  C23  H6   SING  N  N  39  
5J6  C23  H7   SING  N  N  40  
5J6  C23  H8   SING  N  N  41  
5J6  C1   H9   SING  N  N  42  
5J6  C1   H10  SING  N  N  43  
5J6  C14  H12  SING  N  N  44  
5J6  C14  H13  SING  N  N  45  
5J6  C13  H14  SING  N  N  46  
5J6  C13  H15  SING  N  N  47  
5J6  C11  H16  SING  N  N  48  
5J6  C11  H17  SING  N  N  49  
5J6  C10  H18  SING  N  N  50  
5J6  C10  H19  SING  N  N  51  
#   #
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
5J6  SMILES            ACDLabs               12.01  "Fc1cc(Br)c(cc1)c3nc(c2sccn2)nc(c3C(OC)=O)CN4CCOCC4"  
5J6  InChI             InChI                 1.03   "InChI=1S/C20H18BrFN4O3S/c1-28-20(27)16-15(11-26-5-7-29-8-6-26)24-18(19-23-4-9-30-19)25-17(16)13-3-2-12(22)10-14(13)21/h2-4,9-10H,5-8,11H2,1H3"  
5J6  InChIKey          InChI                 1.03   RVCJKGYMRDZTJU-UHFFFAOYSA-N  
5J6  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)c1c(CN2CCOCC2)nc(nc1c3ccc(F)cc3Br)c4sccn4"  
5J6  SMILES            CACTVS                3.385  "COC(=O)c1c(CN2CCOCC2)nc(nc1c3ccc(F)cc3Br)c4sccn4"  
5J6  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "COC(=O)c1c(nc(nc1c2ccc(cc2Br)F)c3nccs3)CN4CCOCC4"  
5J6  SMILES            "OpenEye OEToolkits"  1.9.2  "COC(=O)c1c(nc(nc1c2ccc(cc2Br)F)c3nccs3)CN4CCOCC4"  
#   #
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
5J6  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate"  
5J6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "methyl 4-(2-bromanyl-4-fluoranyl-phenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
5J6  "Create component"  2015-09-29  RCSB  
5J6  "Initial release"   2015-12-09  RCSB  
5J6  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     5J6
_pdbx_chem_comp_synonyms.name        NVR10-001E2
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
