data_CJF
#

_chem_comp.id                                   CJF
_chem_comp.name                                 "N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H17 N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-24
_chem_comp.pdbx_modified_date                   2020-10-23
_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                       235.286
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CJF
_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       6JVQ
_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
CJF  N01  N1   N  0  1  N  N  N  26.711  10.537  -13.716   0.299   3.827  -0.314  N01  CJF   1  
CJF  C02  C1   C  0  1  Y  N  N  27.333   9.687  -14.717   0.426   2.461  -0.138  C02  CJF   2  
CJF  N03  N2   N  0  1  Y  N  N  28.661   9.588  -14.689  -0.663   1.728   0.035  N03  CJF   3  
CJF  C04  C2   C  0  1  Y  N  N  29.275   8.819  -15.582  -0.579   0.411   0.207  C04  CJF   4  
CJF  C05  C3   C  0  1  Y  N  N  28.540   8.119  -16.554   0.675  -0.194   0.205  C05  CJF   5  
CJF  C06  C4   C  0  1  Y  N  N  27.141   8.262  -16.542   1.797   0.609   0.021  C06  CJF   6  
CJF  N07  N3   N  0  1  N  N  N  26.311   7.568  -17.538   3.065   0.050   0.010  N07  CJF   7  
CJF  C08  C5   C  0  1  N  N  N  26.865   6.513  -18.423   3.232  -1.393   0.194  C08  CJF   8  
CJF  C09  C6   C  0  1  N  N  N  27.682   6.925  -19.662   4.570  -1.885   0.748  C09  CJF   9  
CJF  C10  C7   C  0  1  N  N  N  26.227   6.478  -19.815   4.221  -2.113  -0.725  C10  CJF  10  
CJF  N11  N4   N  0  1  Y  N  N  26.578   9.030  -15.610   1.635   1.919  -0.151  N11  CJF  11  
CJF  N12  N5   N  0  1  N  N  N  30.744   8.700  -15.530  -1.724  -0.349   0.387  N12  CJF  12  
CJF  C13  C8   C  0  1  N  N  N  31.463   7.715  -16.352  -1.811  -1.418  -0.618  C13  CJF  13  
CJF  C14  C9   C  0  1  N  N  N  32.982   7.958  -16.424  -3.056  -2.267  -0.346  C14  CJF  14  
CJF  O15  O1   O  0  1  N  N  N  33.580   8.289  -15.209  -4.212  -1.424  -0.351  O15  CJF  15  
CJF  C16  C10  C  0  1  N  N  N  32.903   9.298  -14.516  -4.161  -0.372   0.617  C16  CJF  16  
CJF  C17  C11  C  0  1  N  N  N  31.458   8.871  -14.260  -2.927   0.496   0.355  C17  CJF  17  
CJF  H1   H1   H  0  1  N  N  N  25.718  10.520  -13.834  -0.581   4.237  -0.310  H1   CJF  18  
CJF  H2   H2   H  0  1  N  N  N  26.944  10.202  -12.803   1.089   4.376  -0.437  H2   CJF  19  
CJF  H3   H3   H  0  1  N  N  N  29.032   7.494  -17.284   0.775  -1.260   0.347  H3   CJF  20  
CJF  H4   H4   H  0  1  N  N  N  25.946   8.277  -18.141   3.843   0.616  -0.119  H4   CJF  21  
CJF  H5   H5   H  0  1  N  N  N  27.115   5.543  -17.968   2.334  -1.936   0.490  H5   CJF  22  
CJF  H6   H6   H  0  1  N  N  N  28.497   6.280  -20.023   5.327  -1.135   0.976  H6   CJF  23  
CJF  H7   H7   H  0  1  N  N  N  27.953   7.980  -19.817   4.554  -2.752   1.409  H7   CJF  24  
CJF  H8   H8   H  0  1  N  N  N  25.453   7.212  -20.082   3.975  -3.129  -1.033  H8   CJF  25  
CJF  H9   H9   H  0  1  N  N  N  25.996   5.512  -20.289   4.749  -1.512  -1.466  H9   CJF  26  
CJF  H10  H10  H  0  1  N  N  N  31.057   7.753  -17.374  -1.881  -0.978  -1.612  H10  CJF  27  
CJF  H11  H11  H  0  1  N  N  N  31.291   6.716  -15.926  -0.922  -2.046  -0.559  H11  CJF  28  
CJF  H12  H12  H  0  1  N  N  N  33.458   7.040  -16.801  -3.156  -3.025  -1.122  H12  CJF  29  
CJF  H13  H13  H  0  1  N  N  N  33.164   8.782  -17.130  -2.962  -2.750   0.627  H13  CJF  30  
CJF  H14  H14  H  0  1  N  N  N  33.405   9.481  -13.555  -5.060   0.240   0.537  H14  CJF  31  
CJF  H15  H15  H  0  1  N  N  N  32.910  10.221  -15.115  -4.099  -0.800   1.617  H15  CJF  32  
CJF  H16  H16  H  0  1  N  N  N  30.953   9.643  -13.661  -2.853   1.265   1.124  H16  CJF  33  
CJF  H17  H17  H  0  1  N  N  N  31.453   7.918  -13.710  -3.015   0.967  -0.624  H17  CJF  34  
#   #
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
CJF  C10  C09  SING  N  N   1  
CJF  C10  C08  SING  N  N   2  
CJF  C09  C08  SING  N  N   3  
CJF  C08  N07  SING  N  N   4  
CJF  N07  C06  SING  N  N   5  
CJF  C05  C06  DOUB  Y  N   6  
CJF  C05  C04  SING  Y  N   7  
CJF  C06  N11  SING  Y  N   8  
CJF  C14  C13  SING  N  N   9  
CJF  C14  O15  SING  N  N  10  
CJF  C13  N12  SING  N  N  11  
CJF  N11  C02  DOUB  Y  N  12  
CJF  C04  N12  SING  N  N  13  
CJF  C04  N03  DOUB  Y  N  14  
CJF  N12  C17  SING  N  N  15  
CJF  O15  C16  SING  N  N  16  
CJF  C02  N03  SING  Y  N  17  
CJF  C02  N01  SING  N  N  18  
CJF  C16  C17  SING  N  N  19  
CJF  N01  H1   SING  N  N  20  
CJF  N01  H2   SING  N  N  21  
CJF  C05  H3   SING  N  N  22  
CJF  N07  H4   SING  N  N  23  
CJF  C08  H5   SING  N  N  24  
CJF  C09  H6   SING  N  N  25  
CJF  C09  H7   SING  N  N  26  
CJF  C10  H8   SING  N  N  27  
CJF  C10  H9   SING  N  N  28  
CJF  C13  H10  SING  N  N  29  
CJF  C13  H11  SING  N  N  30  
CJF  C14  H12  SING  N  N  31  
CJF  C14  H13  SING  N  N  32  
CJF  C16  H14  SING  N  N  33  
CJF  C16  H15  SING  N  N  34  
CJF  C17  H16  SING  N  N  35  
CJF  C17  H17  SING  N  N  36  
#   #
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
CJF  InChI             InChI                 1.03   "InChI=1S/C11H17N5O/c12-11-14-9(13-8-1-2-8)7-10(15-11)16-3-5-17-6-4-16/h7-8H,1-6H2,(H3,12,13,14,15)"  
CJF  InChIKey          InChI                 1.03   ODSBHVJNQBVQRW-UHFFFAOYSA-N  
CJF  SMILES_CANONICAL  CACTVS                3.385  "Nc1nc(NC2CC2)cc(n1)N3CCOCC3"  
CJF  SMILES            CACTVS                3.385  "Nc1nc(NC2CC2)cc(n1)N3CCOCC3"  
CJF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1c(nc(nc1N2CCOCC2)N)NC3CC3"  
CJF  SMILES            "OpenEye OEToolkits"  2.0.6  "c1c(nc(nc1N2CCOCC2)N)NC3CC3"  
#
_pdbx_chem_comp_identifier.comp_id          CJF
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "~{N}4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CJF  "Create component"  2019-04-24  PDBJ  
CJF  "Initial release"   2020-10-28  RCSB  
##
