data_RAR
#

_chem_comp.id                                   RAR
_chem_comp.name                                 "5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H30 N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-propylphthalazin-2(1H)-yl)prop-2-en-1-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-12-19
_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                       486.566
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RAR
_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       ?
_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
RAR  N01   N01   N  0  1  N  N  N  11.943  -2.931   5.707  -1.663   2.464  -1.006  N01   RAR   1  
RAR  C02   C02   C  0  1  Y  N  N  12.357  -2.420   4.496  -2.978   2.689  -0.631  C02   RAR   2  
RAR  C03   C03   C  0  1  Y  N  N  12.645  -3.379   3.399  -3.988   1.809  -1.028  C03   RAR   3  
RAR  C04   C04   C  0  1  N  N  N  12.490  -4.852   3.719  -3.670   0.600  -1.868  C04   RAR   4  
RAR  C05   C05   C  0  1  Y  N  N  13.182  -5.753   2.741  -3.241  -0.535  -0.974  C05   RAR   5  
RAR  C06   C06   C  0  1  Y  N  N  12.317  -6.783   2.006  -4.188  -1.416  -0.476  C06   RAR   6  
RAR  C07   C07   C  0  1  Y  N  N  12.975  -7.683   1.008  -3.806  -2.463   0.347  C07   RAR   7  
RAR  O08   O08   O  0  1  N  N  N  12.126  -8.579   0.424  -4.742  -3.322   0.831  O08   RAR   8  
RAR  C09   C09   C  0  1  N  N  N  10.965  -8.757   1.129  -6.099  -3.085   0.451  C09   RAR   9  
RAR  C10   C10   C  0  1  Y  N  N  14.482  -7.568   0.744  -2.467  -2.635   0.677  C10   RAR  10  
RAR  O11   O11   O  0  1  N  N  N  15.016  -8.411  -0.176  -2.089  -3.661   1.483  O11   RAR  11  
RAR  C12   C12   C  0  1  N  N  N  14.491  -8.336  -1.496  -1.753  -4.896   0.846  C12   RAR  12  
RAR  C13   C13   C  0  1  Y  N  N  15.370  -6.547   1.486  -1.508  -1.745   0.173  C13   RAR  13  
RAR  C14   C14   C  0  1  N  N  N  16.874  -6.359   1.284  -0.089  -1.916   0.514  C14   RAR  14  
RAR  C15   C15   C  0  1  N  N  N  17.574  -6.915   0.339   0.832  -1.056   0.027  C15   RAR  15  
RAR  C16   C16   C  0  1  N  N  N  19.046  -6.599   0.142   2.243  -1.226   0.366  C16   RAR  16  
RAR  N17   N17   N  0  1  N  N  N  19.714  -5.605   0.916   3.161  -0.368  -0.120  N17   RAR  17  
RAR  N18   N18   N  0  1  N  N  N  18.885  -4.868   1.820   2.767   0.690  -0.952  N18   RAR  18  
RAR  C19   C19   C  0  1  N  N  N  19.423  -4.219   2.951   3.421   1.812  -0.930  C19   RAR  19  
RAR  C20   C20   C  0  1  N  N  S  21.150  -5.282   0.785   4.580  -0.532   0.223  C20   RAR  20  
RAR  C21   C21   C  0  1  N  N  N  21.463  -3.913   0.052   5.326  -1.154  -0.959  C21   RAR  21  
RAR  C22   C22   C  0  1  N  N  N  22.613  -4.180  -0.879   4.804  -2.571  -1.203  C22   RAR  22  
RAR  C23   C23   C  0  1  N  N  N  21.993  -4.719  -2.152   5.549  -3.193  -2.385  C23   RAR  23  
RAR  C24   C24   C  0  1  Y  N  N  21.767  -4.872   2.175   5.161   0.826   0.531  C24   RAR  24  
RAR  C25   C25   C  0  1  Y  N  N  20.879  -4.351   3.220   4.594   1.957  -0.050  C25   RAR  25  
RAR  C26   C26   C  0  1  Y  N  N  21.453  -3.932   4.583   5.138   3.214   0.213  C26   RAR  26  
RAR  C27   C27   C  0  1  Y  N  N  22.938  -4.082   4.783   6.228   3.325   1.052  C27   RAR  27  
RAR  C28   C28   C  0  1  Y  N  N  23.827  -4.610   3.712   6.781   2.196   1.630  C28   RAR  28  
RAR  C29   C29   C  0  1  Y  N  N  23.280  -5.021   2.382   6.243   0.954   1.373  C29   RAR  29  
RAR  O30   O30   O  0  1  N  N  N  19.621  -7.121  -0.707   2.589  -2.144   1.089  O30   RAR  30  
RAR  C31   C31   C  0  1  Y  N  N  14.687  -5.640   2.490  -1.909  -0.694  -0.661  C31   RAR  31  
RAR  C32   C32   C  0  1  Y  N  N  13.068  -2.841   2.097  -5.284   2.073  -0.631  C32   RAR  32  
RAR  N33   N33   N  0  1  Y  N  N  13.201  -1.446   1.940  -5.531   3.145   0.108  N33   RAR  33  
RAR  C34   C34   C  0  1  Y  N  N  12.929  -0.479   3.041  -4.553   3.962   0.470  C34   RAR  34  
RAR  N35   N35   N  0  1  N  N  N  13.095   0.903   2.858  -4.851   5.071   1.243  N35   RAR  35  
RAR  N36   N36   N  0  1  Y  N  N  12.510  -1.015   4.319  -3.296   3.742   0.115  N36   RAR  36  
RAR  HN01  HN01  H  0  0  N  N  N  11.843  -3.923   5.634  -1.439   1.691  -1.547  HN01  RAR  37  
RAR  HN0A  HN0A  H  0  0  N  N  N  12.622  -2.716   6.409  -0.968   3.081  -0.730  HN0A  RAR  38  
RAR  H04   H04   H  0  1  N  N  N  12.920  -5.033   4.715  -4.557   0.305  -2.430  H04   RAR  39  
RAR  H04A  H04A  H  0  0  N  N  N  11.416  -5.084   3.672  -2.865   0.840  -2.562  H04A  RAR  40  
RAR  H06   H06   H  0  1  N  N  N  11.258  -6.857   2.204  -5.229  -1.285  -0.731  H06   RAR  41  
RAR  H09   H09   H  0  1  N  N  N  11.192  -8.805   2.204  -6.405  -2.096   0.793  H09   RAR  42  
RAR  H09A  H09A  H  0  0  N  N  N  10.285  -7.914   0.935  -6.187  -3.138  -0.634  H09A  RAR  43  
RAR  H09B  H09B  H  0  0  N  N  N  10.485  -9.695   0.814  -6.741  -3.841   0.905  H09B  RAR  44  
RAR  H12   H12   H  0  1  N  N  N  13.392  -8.317  -1.454  -2.614  -5.263   0.289  H12   RAR  45  
RAR  H12A  H12A  H  0  0  N  N  N  14.855  -7.420  -1.984  -0.918  -4.737   0.163  H12A  RAR  46  
RAR  H12B  H12B  H  0  0  N  N  N  14.820  -9.214  -2.072  -1.470  -5.628   1.602  H12B  RAR  47  
RAR  H14   H14   H  0  1  N  N  N  17.394  -5.716   1.978   0.218  -2.729   1.155  H14   RAR  48  
RAR  H15   H15   H  0  1  N  N  N  17.095  -7.621  -0.324   0.525  -0.243  -0.614  H15   RAR  49  
RAR  H19   H19   H  0  1  N  N  N  18.791  -3.639   3.607   3.106   2.636  -1.553  H19   RAR  50  
RAR  H20   H20   H  0  1  N  N  N  21.530  -6.182   0.280   4.673  -1.176   1.097  H20   RAR  51  
RAR  H21   H21   H  0  1  N  N  N  20.584  -3.569  -0.512   5.163  -0.548  -1.851  H21   RAR  52  
RAR  H21A  H21A  H  0  0  N  N  N  21.714  -3.124   0.776   6.392  -1.193  -0.736  H21A  RAR  53  
RAR  H22   H22   H  0  1  N  N  N  23.174  -3.256  -1.080   4.967  -3.177  -0.311  H22   RAR  54  
RAR  H22A  H22A  H  0  0  N  N  N  23.328  -4.894  -0.444   3.737  -2.533  -1.426  H22A  RAR  55  
RAR  H23   H23   H  0  1  N  N  N  20.911  -4.850  -2.006   5.178  -4.203  -2.559  H23   RAR  56  
RAR  H23A  H23A  H  0  0  N  N  N  22.169  -4.010  -2.974   5.386  -2.588  -3.277  H23A  RAR  57  
RAR  H23B  H23B  H  0  0  N  N  N  22.449  -5.689  -2.400   6.616  -3.232  -2.162  H23B  RAR  58  
RAR  H26   H26   H  0  1  N  N  N  20.817  -3.546   5.366   4.707   4.097  -0.237  H26   RAR  59  
RAR  H27   H27   H  0  1  N  N  N  23.371  -3.798   5.731   6.652   4.297   1.258  H27   RAR  60  
RAR  H28   H28   H  0  1  N  N  N  24.887  -4.698   3.899   7.630   2.292   2.290  H28   RAR  61  
RAR  H29   H29   H  0  1  N  N  N  23.921  -5.405   1.602   6.679   0.079   1.831  H29   RAR  62  
RAR  H31   H31   H  0  1  N  N  N  15.267  -4.908   3.032  -1.176  -0.005  -1.053  H31   RAR  63  
RAR  H32   H32   H  0  1  N  N  N  13.274  -3.506   1.272  -6.089   1.413  -0.921  H32   RAR  64  
RAR  HN35  HN35  H  0  0  N  N  N  13.134   1.355   3.749  -5.767   5.242   1.513  HN35  RAR  65  
RAR  HN3A  HN3A  H  0  0  N  N  N  13.945   1.073   2.360  -4.144   5.677   1.514  HN3A  RAR  66  
#   #
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
RAR  C02  N01   SING  N  N   1  
RAR  N01  HN01  SING  N  N   2  
RAR  N01  HN0A  SING  N  N   3  
RAR  C03  C02   DOUB  Y  N   4  
RAR  N36  C02   SING  Y  N   5  
RAR  C32  C03   SING  Y  N   6  
RAR  C03  C04   SING  N  N   7  
RAR  C05  C04   SING  N  N   8  
RAR  C04  H04   SING  N  N   9  
RAR  C04  H04A  SING  N  N  10  
RAR  C06  C05   DOUB  Y  N  11  
RAR  C31  C05   SING  Y  N  12  
RAR  C07  C06   SING  Y  N  13  
RAR  C06  H06   SING  N  N  14  
RAR  O08  C07   SING  N  N  15  
RAR  C10  C07   DOUB  Y  N  16  
RAR  O08  C09   SING  N  N  17  
RAR  C09  H09   SING  N  N  18  
RAR  C09  H09A  SING  N  N  19  
RAR  C09  H09B  SING  N  N  20  
RAR  O11  C10   SING  N  N  21  
RAR  C10  C13   SING  Y  N  22  
RAR  C12  O11   SING  N  N  23  
RAR  C12  H12   SING  N  N  24  
RAR  C12  H12A  SING  N  N  25  
RAR  C12  H12B  SING  N  N  26  
RAR  C14  C13   SING  N  E  27  
RAR  C13  C31   DOUB  Y  N  28  
RAR  C15  C14   DOUB  N  N  29  
RAR  C14  H14   SING  N  N  30  
RAR  C16  C15   SING  N  N  31  
RAR  C15  H15   SING  N  N  32  
RAR  O30  C16   DOUB  N  N  33  
RAR  C16  N17   SING  N  N  34  
RAR  C20  N17   SING  N  N  35  
RAR  N17  N18   SING  N  N  36  
RAR  N18  C19   DOUB  N  N  37  
RAR  C19  C25   SING  N  N  38  
RAR  C19  H19   SING  N  N  39  
RAR  C21  C20   SING  N  N  40  
RAR  C20  C24   SING  N  N  41  
RAR  C20  H20   SING  N  N  42  
RAR  C22  C21   SING  N  N  43  
RAR  C21  H21   SING  N  N  44  
RAR  C21  H21A  SING  N  N  45  
RAR  C23  C22   SING  N  N  46  
RAR  C22  H22   SING  N  N  47  
RAR  C22  H22A  SING  N  N  48  
RAR  C23  H23   SING  N  N  49  
RAR  C23  H23A  SING  N  N  50  
RAR  C23  H23B  SING  N  N  51  
RAR  C24  C29   DOUB  Y  N  52  
RAR  C24  C25   SING  Y  N  53  
RAR  C25  C26   DOUB  Y  N  54  
RAR  C26  C27   SING  Y  N  55  
RAR  C26  H26   SING  N  N  56  
RAR  C28  C27   DOUB  Y  N  57  
RAR  C27  H27   SING  N  N  58  
RAR  C29  C28   SING  Y  N  59  
RAR  C28  H28   SING  N  N  60  
RAR  C29  H29   SING  N  N  61  
RAR  C31  H31   SING  N  N  62  
RAR  N33  C32   DOUB  Y  N  63  
RAR  C32  H32   SING  N  N  64  
RAR  N33  C34   SING  Y  N  65  
RAR  N35  C34   SING  N  N  66  
RAR  C34  N36   DOUB  Y  N  67  
RAR  N35  HN35  SING  N  N  68  
RAR  N35  HN3A  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
RAR  SMILES            ACDLabs               10.04  "O=C(N2N=Cc1c(cccc1)C2CCC)\C=C\c3cc(cc(OC)c3OC)Cc4cnc(nc4N)N"  
RAR  SMILES_CANONICAL  CACTVS                3.341  "CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c3cc(Cc4cnc(N)nc4N)cc(OC)c3OC"  
RAR  SMILES            CACTVS                3.341  "CCC[CH]1N(N=Cc2ccccc12)C(=O)C=Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC"  
RAR  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCC[C@H]1c2ccccc2C=NN1C(=O)\C=C\c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N"  
RAR  SMILES            "OpenEye OEToolkits"  1.5.0  "CCCC1c2ccccc2C=NN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N"  
RAR  InChI             InChI                 1.03   "InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1"  
RAR  InChIKey          InChI                 1.03   YGDVMSPWZQHNMB-NEQMZLFVSA-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
RAR  "SYSTEMATIC NAME"  ACDLabs               10.04  "5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine"  
RAR  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RAR  "Create component"      2008-12-19  RCSB  
RAR  "Modify aromatic_flag"  2011-06-04  RCSB  
RAR  "Modify descriptor"     2011-06-04  RCSB  
RAR  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     RAR
_pdbx_chem_comp_synonyms.name        "(S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-propylphthalazin-2(1H)-yl)prop-2-en-1-one"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
