data_KUP
#

_chem_comp.id                                   KUP
_chem_comp.name                                 "5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H16 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-16
_chem_comp.pdbx_modified_date                   2019-07-12
_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                       260.292
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KUP
_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       6NNE
_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
KUP  N12  N1   N  0  1  N  N  N  12.192   1.461  26.647   4.981  -0.434  -1.764  N12  KUP   1  
KUP  C17  C1   C  0  1  Y  N  N   8.892   8.470  29.079  -2.449  -0.809   0.048  C17  KUP   2  
KUP  C01  C2   C  0  1  N  N  N   6.910   7.823  31.950  -4.511   1.919  -1.281  C01  KUP   3  
KUP  O02  O1   O  0  1  N  N  N   7.350   8.678  30.922  -4.090   0.590  -0.968  O02  KUP   4  
KUP  C03  C3   C  0  1  Y  N  N   7.717   8.033  29.719  -2.919   0.456  -0.290  C03  KUP   5  
KUP  C04  C4   C  0  1  Y  N  N   6.951   6.996  29.147  -2.190   1.580   0.065  C04  KUP   6  
KUP  C05  C5   C  0  1  Y  N  N   7.369   6.400  27.949  -1.000   1.442   0.754  C05  KUP   7  
KUP  C06  C6   C  0  1  Y  N  N   8.571   6.838  27.313  -0.533   0.185   1.090  C06  KUP   8  
KUP  C07  C7   C  0  1  N  N  N   9.022   6.187  26.008   0.762   0.041   1.847  C07  KUP   9  
KUP  C08  C8   C  0  1  Y  N  N   9.877   4.917  26.244   1.903  -0.085   0.871  C08  KUP  10  
KUP  C09  C9   C  0  1  Y  N  N  10.276   4.451  27.526   2.374  -1.327   0.492  C09  KUP  11  
KUP  N10  N2   N  0  1  Y  N  N  11.038   3.310  27.620   3.379  -1.405  -0.368  N10  KUP  12  
KUP  C11  C10  C  0  1  Y  N  N  11.407   2.639  26.520   3.934  -0.310  -0.868  C11  KUP  13  
KUP  N13  N3   N  0  1  Y  N  N  11.060   3.042  25.282   3.511   0.899  -0.530  N13  KUP  14  
KUP  C14  C11  C  0  1  Y  N  N  10.296   4.130  25.103   2.505   1.051   0.324  C14  KUP  15  
KUP  N15  N4   N  0  1  N  N  N   9.936   4.514  23.757   2.065   2.316   0.675  N15  KUP  16  
KUP  C16  C12  C  0  1  Y  N  N   9.319   7.869  27.872  -1.258  -0.940   0.743  C16  KUP  17  
KUP  O18  O2   O  0  1  N  N  N   9.624   9.533  29.704  -3.161  -1.915  -0.299  O18  KUP  18  
KUP  C19  C13  C  0  1  N  N  N  10.870   9.877  29.063  -2.618  -3.181   0.081  C19  KUP  19  
KUP  H1   H1   H  0  1  N  N  N  12.380   1.086  25.739   5.300  -1.313  -2.020  H1   KUP  20  
KUP  H2   H2   H  0  1  N  N  N  13.055   1.683  27.101   5.393   0.360  -2.140  H2   KUP  21  
KUP  H3   H3   H  0  1  N  N  N   6.650   8.419  32.837  -4.639   2.487  -0.359  H3   KUP  22  
KUP  H4   H4   H  0  1  N  N  N   6.024   7.267  31.610  -3.756   2.402  -1.903  H4   KUP  23  
KUP  H5   H5   H  0  1  N  N  N   7.712   7.115  32.206  -5.457   1.883  -1.821  H5   KUP  24  
KUP  H6   H6   H  0  1  N  N  N   6.045   6.662  29.631  -2.552   2.563  -0.197  H6   KUP  25  
KUP  H7   H7   H  0  1  N  N  N   6.782   5.609  27.506  -0.433   2.319   1.030  H7   KUP  26  
KUP  H8   H8   H  0  1  N  N  N   9.620   6.914  25.439   0.916   0.920   2.474  H8   KUP  27  
KUP  H9   H9   H  0  1  N  N  N   8.131   5.909  25.426   0.719  -0.850   2.474  H9   KUP  28  
KUP  H10  H10  H  0  1  N  N  N   9.984   4.987  28.417   1.928  -2.225   0.893  H10  KUP  29  
KUP  H11  H11  H  0  1  N  N  N  10.336   3.868  23.107   2.493   3.101   0.297  H11  KUP  30  
KUP  H12  H12  H  0  1  N  N  N   8.940   4.507  23.663   1.330   2.419   1.299  H12  KUP  31  
KUP  H13  H13  H  0  1  N  N  N  10.222   8.209  27.386  -0.892  -1.921   1.007  H13  KUP  32  
KUP  H14  H14  H  0  1  N  N  N  11.352  10.697  29.614  -3.282  -3.977  -0.255  H14  KUP  33  
KUP  H15  H15  H  0  1  N  N  N  11.533   9.000  29.057  -1.637  -3.309  -0.377  H15  KUP  34  
KUP  H16  H16  H  0  1  N  N  N  10.674  10.196  28.029  -2.520  -3.224   1.166  H16  KUP  35  
#   #
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
KUP  N15  C14  SING  N  N   1  
KUP  C14  N13  DOUB  Y  N   2  
KUP  C14  C08  SING  Y  N   3  
KUP  N13  C11  SING  Y  N   4  
KUP  C07  C08  SING  N  N   5  
KUP  C07  C06  SING  N  N   6  
KUP  C08  C09  DOUB  Y  N   7  
KUP  C11  N12  SING  N  N   8  
KUP  C11  N10  DOUB  Y  N   9  
KUP  C06  C16  DOUB  Y  N  10  
KUP  C06  C05  SING  Y  N  11  
KUP  C09  N10  SING  Y  N  12  
KUP  C16  C17  SING  Y  N  13  
KUP  C05  C04  DOUB  Y  N  14  
KUP  C19  O18  SING  N  N  15  
KUP  C17  O18  SING  N  N  16  
KUP  C17  C03  DOUB  Y  N  17  
KUP  C04  C03  SING  Y  N  18  
KUP  C03  O02  SING  N  N  19  
KUP  O02  C01  SING  N  N  20  
KUP  N12  H1   SING  N  N  21  
KUP  N12  H2   SING  N  N  22  
KUP  C01  H3   SING  N  N  23  
KUP  C01  H4   SING  N  N  24  
KUP  C01  H5   SING  N  N  25  
KUP  C04  H6   SING  N  N  26  
KUP  C05  H7   SING  N  N  27  
KUP  C07  H8   SING  N  N  28  
KUP  C07  H9   SING  N  N  29  
KUP  C09  H10  SING  N  N  30  
KUP  N15  H11  SING  N  N  31  
KUP  N15  H12  SING  N  N  32  
KUP  C16  H13  SING  N  N  33  
KUP  C19  H14  SING  N  N  34  
KUP  C19  H15  SING  N  N  35  
KUP  C19  H16  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
KUP  SMILES            ACDLabs               12.01  "Nc2ncc(Cc1ccc(c(OC)c1)OC)c(n2)N"  
KUP  InChI             InChI                 1.03   "InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)"  
KUP  InChIKey          InChI                 1.03   LDBTVAXGKYIFHO-UHFFFAOYSA-N  
KUP  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(Cc2cnc(N)nc2N)cc1OC"  
KUP  SMILES            CACTVS                3.385  "COc1ccc(Cc2cnc(N)nc2N)cc1OC"  
KUP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1ccc(cc1OC)Cc2cnc(nc2N)N"  
KUP  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1ccc(cc1OC)Cc2cnc(nc2N)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
KUP  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine"  
KUP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "5-[(3,4-dimethoxyphenyl)methyl]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
KUP  "Create component"  2019-01-16  RCSB  
KUP  "Initial release"   2019-07-17  RCSB  
##
