data_AA2
#

_chem_comp.id                                   AA2
_chem_comp.name                                 "4-ARYL-2-PHENYLAMINO PYRIMIDINE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H30 Cl N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MORPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-03-24
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       451.992
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AA2
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1OEC
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
AA2  N1    N1    N   0  1  Y  N  N  -16.043  67.596   0.007   1.246  -0.262    0.360  N1    AA2   1  
AA2  C2    C2    C   0  1  Y  N  N  -14.906  68.157   0.498  -0.026  -0.397    0.701  C2    AA2   2  
AA2  N3    N3    N   0  1  Y  N  N  -13.788  67.375   0.648  -0.421  -0.320    1.962  N3    AA2   3  
AA2  C4    C4    C   0  1  Y  N  N  -13.792  66.037   0.307   0.458  -0.102    2.936  C4    AA2   4  
AA2  C5    C5    C   0  1  Y  N  N  -14.995  65.457  -0.218   1.809   0.049    2.607  C5    AA2   5  
AA2  C6    C6    C   0  1  Y  N  N  -16.112  66.290  -0.346   2.177  -0.043    1.275  C6    AA2   6  
AA2  C7    C7    C   0  1  Y  N  N  -12.527  65.262   0.522   0.013  -0.015    4.348  C7    AA2   7  
AA2  C8    C8    C   0  1  Y  N  N  -11.284  65.907   0.416  -1.170   0.645    4.668  C8    AA2   8  
AA2  C9    C9    C   0  1  Y  N  N  -10.092  65.181   0.627  -1.580   0.722    5.984  C9    AA2   9  
AA2  C10   C10   C   0  1  Y  N  N  -10.116  63.803   0.949  -0.818   0.145    6.984  C10   AA2  10  
AA2  C11   C11   C   0  1  Y  N  N  -11.374  63.168   1.052   0.360  -0.507    6.672  C11   AA2  11  
AA2  C12   C12   C   0  1  Y  N  N  -12.560  63.888   0.843   0.777  -0.595    5.359  C12   AA2  12  
AA2  C13   C13   C   0  1  Y  N  N  -13.918  70.278   1.308  -0.591  -0.594   -1.634  C13   AA2  13  
AA2  C14   C14   C   0  1  Y  N  N  -14.123  71.673   1.450  -1.213  -1.432   -2.550  C14   AA2  14  
AA2  C15   C15   C   0  1  Y  N  N  -13.105  72.509   1.945  -0.838  -1.400   -3.879  C15   AA2  15  
AA2  C16   C16   C   0  1  Y  N  N  -11.863  71.968   2.309   0.156  -0.535   -4.297  C16   AA2  16  
AA2  C17   C17   C   0  1  Y  N  N  -11.666  70.592   2.170   0.777   0.300   -3.387  C17   AA2  17  
AA2  C18   C18   C   0  1  Y  N  N  -12.678  69.751   1.676   0.402   0.277   -2.058  C18   AA2  18  
AA2  N19   N19   N   0  1  N  N  N  -14.944  69.503   0.818  -0.969  -0.624   -0.288  N19   AA2  19  
AA2  CL20  CL20  CL  0  0  N  N  N  -15.130  63.775  -0.696   2.997   0.335    3.840  CL20  AA2  20  
AA2  C21   C21   C   0  1  N  N  N   -8.762  63.056   1.167  -1.271   0.233    8.418  C21   AA2  21  
AA2  C22   C22   C   0  1  N  N  N   -7.555  63.992   1.500  -0.049   0.236    9.339  C22   AA2  22  
AA2  C23   C23   C   0  1  N  N  N   -8.950  62.024   2.312  -2.155  -0.970    8.749  C23   AA2  23  
AA2  N24   N24   N   0  1  N  N  N   -8.465  62.315  -0.083  -2.036   1.471    8.615  N24   AA2  24  
AA2  C25   C25   C   0  1  N  N  N  -10.729  72.859   2.854   0.563  -0.503   -5.748  C25   AA2  25  
AA2  C26   C26   C   0  1  N  N  N   -9.603  72.959   1.779  -0.290   0.523   -6.494  C26   AA2  26  
AA2  N27   N27   N   0  1  N  N  N   -8.444  73.800   2.216   0.106   0.554   -7.908  N27   AA2  27  
AA2  C28   C28   C   0  1  N  N  N   -8.818  74.945   3.102  -0.746   1.554   -8.564  C28   AA2  28  
AA2  C29   C29   C   0  1  N  N  N   -7.557  75.758   3.514  -0.507   1.518  -10.074  C29   AA2  29  
AA2  O30   O30   O   0  1  N  N  N   -6.866  76.246   2.349  -0.887   0.243  -10.592  O30   AA2  30  
AA2  C31   C31   C   0  1  N  N  N   -6.444  75.174   1.483  -0.031  -0.727   -9.991  C31   AA2  31  
AA2  C32   C32   C   0  1  N  N  N   -7.662  74.309   1.034  -0.257  -0.748   -8.478  C32   AA2  32  
AA2  H6    H6    H   0  1  N  N  N  -17.022  65.895  -0.723   3.212   0.064    0.986  H6    AA2  33  
AA2  H8    H8    H   0  1  N  N  N  -11.241  66.940   0.177  -1.767   1.096    3.889  H8    AA2  34  
AA2  H9    H9    H   0  1  N  N  N   -9.158  65.679   0.542  -2.498   1.234    6.234  H9    AA2  35  
AA2  H11   H11   H   0  1  N  N  N  -11.422  62.135   1.290   0.951  -0.956    7.456  H11   AA2  36  
AA2  H12   H12   H   0  1  N  N  N  -13.495  63.393   0.928   1.695  -1.109    5.116  H12   AA2  37  
AA2  H14   H14   H   0  1  N  N  N  -15.059  72.094   1.179  -1.990  -2.109   -2.224  H14   AA2  38  
AA2  H15   H15   H   0  1  N  N  N  -13.277  73.552   2.043  -1.321  -2.052   -4.592  H15   AA2  39  
AA2  H17   H17   H   0  1  N  N  N  -10.730  70.172   2.444   1.553   0.975   -3.717  H17   AA2  40  
AA2  H18   H18   H   0  1  N  N  N  -12.499  68.709   1.582   0.887   0.930   -1.348  H18   AA2  41  
AA2  H19   H19   H   0  1  N  N  N  -15.814  69.964   0.677  -1.892  -0.804   -0.047  H19   AA2  42  
AA2  H221  1H22  H   0  0  N  N  N   -6.673  63.381   1.743  -0.376   0.299   10.377  H221  AA2  43  
AA2  H222  2H22  H   0  0  N  N  N   -7.332  64.627   0.630   0.518  -0.682    9.193  H222  AA2  44  
AA2  H223  3H22  H   0  0  N  N  N   -7.810  64.627   2.362   0.580   1.094    9.104  H223  AA2  45  
AA2  H231  1H23  H   0  0  N  N  N  -10.024  61.864   2.490  -1.587  -1.889    8.602  H231  AA2  46  
AA2  H232  2H23  H   0  0  N  N  N   -8.480  61.071   2.028  -2.482  -0.907    9.786  H232  AA2  47  
AA2  H233  3H23  H   0  0  N  N  N   -8.480  62.406   3.230  -3.025  -0.973    8.093  H233  AA2  48  
AA2  H241  1H24  H   0  0  N  N  N   -9.347  62.044  -0.540  -1.416   2.234    8.387  H241  AA2  49  
AA2  H242  2H24  H   0  0  N  N  N   -7.920  62.917  -0.717  -2.767   1.474    7.920  H242  AA2  50  
AA2  H251  1H25  H   0  0  N  N  N  -11.121  73.863   3.072   1.614  -0.225   -5.824  H251  AA2  51  
AA2  H252  2H25  H   0  0  N  N  N  -10.324  72.422   3.778   0.415  -1.488   -6.189  H252  AA2  52  
AA2  H261  1H26  H   0  0  N  N  N   -9.237  71.945   1.561  -1.341   0.245   -6.418  H261  AA2  53  
AA2  H262  2H26  H   0  0  N  N  N  -10.040  73.440   0.891  -0.141   1.509   -6.053  H262  AA2  54  
AA2  H281  1H28  H   0  0  N  N  N   -9.513  75.606   2.564  -1.792   1.331   -8.357  H281  AA2  55  
AA2  H282  2H28  H   0  0  N  N  N   -9.294  74.548   4.010  -0.503   2.546   -8.182  H282  AA2  56  
AA2  H291  1H29  H   0  0  N  N  N   -7.864  76.612   4.136  -1.102   2.296  -10.554  H291  AA2  57  
AA2  H292  2H29  H   0  0  N  N  N   -6.880  75.100   4.079   0.548   1.693  -10.279  H292  AA2  58  
AA2  H311  1H31  H   0  0  N  N  N   -5.728  74.536   2.022  -0.251  -1.711  -10.404  H311  AA2  59  
AA2  H312  2H31  H   0  0  N  N  N   -5.973  75.609   0.589   1.008  -0.472  -10.198  H312  AA2  60  
AA2  H321  1H32  H   0  0  N  N  N   -7.295  73.451   0.452   0.360  -1.526   -8.030  H321  AA2  61  
AA2  H322  2H32  H   0  0  N  N  N   -8.327  74.940   0.426  -1.307  -0.955   -8.271  H322  AA2  62  
#   #
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
AA2  N1   C2    DOUB  Y  N   1  
AA2  N1   C6    SING  Y  N   2  
AA2  C2   N3    SING  Y  N   3  
AA2  C2   N19   SING  N  N   4  
AA2  N3   C4    DOUB  Y  N   5  
AA2  C4   C5    SING  Y  N   6  
AA2  C4   C7    SING  Y  N   7  
AA2  C5   C6    DOUB  Y  N   8  
AA2  C5   CL20  SING  N  N   9  
AA2  C6   H6    SING  N  N  10  
AA2  C7   C8    DOUB  Y  N  11  
AA2  C7   C12   SING  Y  N  12  
AA2  C8   C9    SING  Y  N  13  
AA2  C8   H8    SING  N  N  14  
AA2  C9   C10   DOUB  Y  N  15  
AA2  C9   H9    SING  N  N  16  
AA2  C10  C11   SING  Y  N  17  
AA2  C10  C21   SING  N  N  18  
AA2  C11  C12   DOUB  Y  N  19  
AA2  C11  H11   SING  N  N  20  
AA2  C12  H12   SING  N  N  21  
AA2  C13  C14   DOUB  Y  N  22  
AA2  C13  C18   SING  Y  N  23  
AA2  C13  N19   SING  N  N  24  
AA2  C14  C15   SING  Y  N  25  
AA2  C14  H14   SING  N  N  26  
AA2  C15  C16   DOUB  Y  N  27  
AA2  C15  H15   SING  N  N  28  
AA2  C16  C17   SING  Y  N  29  
AA2  C16  C25   SING  N  N  30  
AA2  C17  C18   DOUB  Y  N  31  
AA2  C17  H17   SING  N  N  32  
AA2  C18  H18   SING  N  N  33  
AA2  N19  H19   SING  N  N  34  
AA2  C21  C22   SING  N  N  35  
AA2  C21  C23   SING  N  N  36  
AA2  C21  N24   SING  N  N  37  
AA2  C22  H221  SING  N  N  38  
AA2  C22  H222  SING  N  N  39  
AA2  C22  H223  SING  N  N  40  
AA2  C23  H231  SING  N  N  41  
AA2  C23  H232  SING  N  N  42  
AA2  C23  H233  SING  N  N  43  
AA2  N24  H241  SING  N  N  44  
AA2  N24  H242  SING  N  N  45  
AA2  C25  C26   SING  N  N  46  
AA2  C25  H251  SING  N  N  47  
AA2  C25  H252  SING  N  N  48  
AA2  C26  N27   SING  N  N  49  
AA2  C26  H261  SING  N  N  50  
AA2  C26  H262  SING  N  N  51  
AA2  N27  C28   SING  N  N  52  
AA2  N27  C32   SING  N  N  53  
AA2  C28  C29   SING  N  N  54  
AA2  C28  H281  SING  N  N  55  
AA2  C28  H282  SING  N  N  56  
AA2  C29  O30   SING  N  N  57  
AA2  C29  H291  SING  N  N  58  
AA2  C29  H292  SING  N  N  59  
AA2  O30  C31   SING  N  N  60  
AA2  C31  C32   SING  N  N  61  
AA2  C31  H311  SING  N  N  62  
AA2  C31  H312  SING  N  N  63  
AA2  C32  H321  SING  N  N  64  
AA2  C32  H322  SING  N  N  65  
#   #
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
AA2  SMILES            ACDLabs               10.04  "Clc1c(nc(nc1)Nc2ccc(cc2)CCN3CCOCC3)c4ccc(cc4)C(N)(C)C"  
AA2  SMILES_CANONICAL  CACTVS                3.341  "CC(C)(N)c1ccc(cc1)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl"  
AA2  SMILES            CACTVS                3.341  "CC(C)(N)c1ccc(cc1)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl"  
AA2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(C)(c1ccc(cc1)c2c(cnc(n2)Nc3ccc(cc3)CCN4CCOCC4)Cl)N"  
AA2  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(C)(c1ccc(cc1)c2c(cnc(n2)Nc3ccc(cc3)CCN4CCOCC4)Cl)N"  
AA2  InChI             InChI                 1.03   "InChI=1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)"  
AA2  InChIKey          InChI                 1.03   CJSSYVIHFXDFFC-UHFFFAOYSA-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
AA2  "SYSTEMATIC NAME"  ACDLabs               10.04  "4-[4-(1-amino-1-methylethyl)phenyl]-5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine"  
AA2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AA2  "Create component"      2003-03-24  EBI   
AA2  "Modify aromatic_flag"  2011-06-04  RCSB  
AA2  "Modify descriptor"     2011-06-04  RCSB  
AA2  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AA2
_pdbx_chem_comp_synonyms.name        "4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MORPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
