data_EWL
#

_chem_comp.id                                   EWL
_chem_comp.name                                 "6-azanyl-2-butoxy-9-(phenylmethyl)-7H-purin-8-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H19 N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-13
_chem_comp.pdbx_modified_date                   2020-11-06
_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                       313.354
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EWL
_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       6LVX
_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
EWL  O    O1   O  0  1  N  N  N  11.316  -29.271  15.719  -3.600  -2.251  -0.479  O    EWL   1  
EWL  C4   C1   C  0  1  N  N  N  11.900  -28.647  14.735  -2.428  -1.950  -0.351  C4   EWL   2  
EWL  N3   N1   N  0  1  N  N  N  13.096  -29.037  14.228  -1.863  -0.815  -0.805  N3   EWL   3  
EWL  C9   C2   C  0  1  N  N  N  13.958  -30.152  14.635  -2.556   0.253  -1.530  C9   EWL   4  
EWL  C10  C3   C  0  1  Y  N  N  13.891  -31.251  13.639  -3.093   1.261  -0.546  C10  EWL   5  
EWL  C11  C4   C  0  1  Y  N  N  12.815  -32.126  13.677  -2.315   2.339  -0.167  C11  EWL   6  
EWL  C12  C5   C  0  1  Y  N  N  12.713  -33.167  12.757  -2.807   3.263   0.735  C12  EWL   7  
EWL  C13  C6   C  0  1  Y  N  N  13.719  -33.315  11.800  -4.077   3.109   1.259  C13  EWL   8  
EWL  C15  C7   C  0  1  Y  N  N  14.812  -32.430  11.766  -4.855   2.031   0.880  C15  EWL   9  
EWL  C14  C8   C  0  1  Y  N  N  14.895  -31.387  12.701  -4.365   1.110  -0.027  C14  EWL  10  
EWL  C1   C9   C  0  1  Y  N  N  13.394  -28.169  13.256  -0.520  -0.826  -0.474  C1   EWL  11  
EWL  N    N2   N  0  1  Y  N  N  14.434  -28.022  12.382   0.487   0.019  -0.670  N    EWL  12  
EWL  C3   C10  C  0  1  Y  N  N  14.455  -26.997  11.474   1.700  -0.266  -0.227  C3   EWL  13  
EWL  N1   N3   N  0  1  Y  N  N  13.458  -26.099  11.401   1.967  -1.388   0.422  N1   EWL  14  
EWL  C2   C11  C  0  1  Y  N  N  12.374  -26.179  12.189   1.011  -2.286   0.658  C2   EWL  15  
EWL  N4   N4   N  0  1  N  N  N  11.408  -25.268  12.081   1.295  -3.460   1.339  N4   EWL  16  
EWL  C    C12  C  0  1  Y  N  N  12.251  -27.235  13.209  -0.281  -2.020   0.206  C    EWL  17  
EWL  N2   N5   N  0  1  N  N  N  11.353  -27.569  14.159  -1.497  -2.700   0.272  N2   EWL  18  
EWL  O1   O2   O  0  1  N  N  N  15.486  -26.818  10.583   2.703   0.619  -0.445  O1   EWL  19  
EWL  C5   C13  C  0  1  N  N  N  16.671  -27.602  10.699   3.996   0.269   0.051  C5   EWL  20  
EWL  C6   C14  C  0  1  N  N  N  17.384  -27.366  12.050   4.990   1.382  -0.288  C6   EWL  21  
EWL  C7   C15  C  0  1  N  N  N  18.421  -26.236  12.016   6.376   1.008   0.243  C7   EWL  22  
EWL  C8   C16  C  0  1  N  N  N  18.383  -25.297  13.189   7.370   2.120  -0.095  C8   EWL  23  
EWL  H1   H1   H  0  1  N  N  N  13.625  -30.529  15.613  -1.859   0.743  -2.209  H1   EWL  24  
EWL  H2   H2   H  0  1  N  N  N  14.996  -29.797  14.713  -3.381  -0.172  -2.102  H2   EWL  25  
EWL  H3   H3   H  0  1  N  N  N  12.049  -31.999  14.427  -1.322   2.458  -0.576  H3   EWL  26  
EWL  H4   H4   H  0  1  N  N  N  11.873  -33.846  12.783  -2.199   4.105   1.032  H4   EWL  27  
EWL  H5   H5   H  0  1  N  N  N  13.657  -34.117  11.079  -4.461   3.831   1.964  H5   EWL  28  
EWL  H6   H6   H  0  1  N  N  N  15.585  -32.553  11.022  -5.847   1.911   1.289  H6   EWL  29  
EWL  H7   H7   H  0  1  N  N  N  15.730  -30.702  12.687  -4.973   0.268  -0.324  H7   EWL  30  
EWL  H8   H8   H  0  1  N  N  N  11.652  -24.606  11.372   2.198  -3.635   1.649  H8   EWL  31  
EWL  H9   H9   H  0  1  N  N  N  10.550  -25.719  11.835   0.592  -4.107   1.505  H9   EWL  32  
EWL  H10  H10  H  0  1  N  N  N  10.487  -27.120  14.380  -1.646  -3.561   0.692  H10  EWL  33  
EWL  H11  H11  H  0  1  N  N  N  16.404  -28.666  10.618   3.948   0.142   1.132  H11  EWL  34  
EWL  H12  H12  H  0  1  N  N  N  17.357  -27.333   9.882   4.323  -0.663  -0.411  H12  EWL  35  
EWL  H13  H13  H  0  1  N  N  N  16.623  -27.116  12.804   5.038   1.510  -1.369  H13  EWL  36  
EWL  H14  H14  H  0  1  N  N  N  17.895  -28.296  12.339   4.664   2.314   0.174  H14  EWL  37  
EWL  H15  H15  H  0  1  N  N  N  19.421  -26.693  11.978   6.328   0.880   1.325  H15  EWL  38  
EWL  H16  H16  H  0  1  N  N  N  18.252  -25.647  11.103   6.702   0.076  -0.218  H16  EWL  39  
EWL  H17  H17  H  0  1  N  N  N  19.161  -24.528  13.069   7.418   2.248  -1.177  H17  EWL  40  
EWL  H18  H18  H  0  1  N  N  N  17.396  -24.815  13.241   7.043   3.052   0.366  H18  EWL  41  
EWL  H19  H19  H  0  1  N  N  N  18.564  -25.861  14.116   8.356   1.854   0.283  H19  EWL  42  
#   #
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
EWL  O1   C5   SING  N  N   1  
EWL  O1   C3   SING  N  N   2  
EWL  C5   C6   SING  N  N   3  
EWL  N1   C3   DOUB  Y  N   4  
EWL  N1   C2   SING  Y  N   5  
EWL  C3   N    SING  Y  N   6  
EWL  C15  C13  DOUB  Y  N   7  
EWL  C15  C14  SING  Y  N   8  
EWL  C13  C12  SING  Y  N   9  
EWL  C7   C6   SING  N  N  10  
EWL  C7   C8   SING  N  N  11  
EWL  N4   C2   SING  N  N  12  
EWL  C2   C    DOUB  Y  N  13  
EWL  N    C1   DOUB  Y  N  14  
EWL  C14  C10  DOUB  Y  N  15  
EWL  C12  C11  DOUB  Y  N  16  
EWL  C    C1   SING  Y  N  17  
EWL  C    N2   SING  N  N  18  
EWL  C1   N3   SING  N  N  19  
EWL  C10  C11  SING  Y  N  20  
EWL  C10  C9   SING  N  N  21  
EWL  N2   C4   SING  N  N  22  
EWL  N3   C9   SING  N  N  23  
EWL  N3   C4   SING  N  N  24  
EWL  C4   O    DOUB  N  N  25  
EWL  C9   H1   SING  N  N  26  
EWL  C9   H2   SING  N  N  27  
EWL  C11  H3   SING  N  N  28  
EWL  C12  H4   SING  N  N  29  
EWL  C13  H5   SING  N  N  30  
EWL  C15  H6   SING  N  N  31  
EWL  C14  H7   SING  N  N  32  
EWL  N4   H8   SING  N  N  33  
EWL  N4   H9   SING  N  N  34  
EWL  N2   H10  SING  N  N  35  
EWL  C5   H11  SING  N  N  36  
EWL  C5   H12  SING  N  N  37  
EWL  C6   H13  SING  N  N  38  
EWL  C6   H14  SING  N  N  39  
EWL  C7   H15  SING  N  N  40  
EWL  C7   H16  SING  N  N  41  
EWL  C8   H17  SING  N  N  42  
EWL  C8   H18  SING  N  N  43  
EWL  C8   H19  SING  N  N  44  
#   #
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
EWL  InChI             InChI                 1.03   "InChI=1S/C16H19N5O2/c1-2-3-9-23-15-19-13(17)12-14(20-15)21(16(22)18-12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,18,22)(H2,17,19,20)"  
EWL  InChIKey          InChI                 1.03   HEKGNUXGYUZNHH-UHFFFAOYSA-N  
EWL  SMILES_CANONICAL  CACTVS                3.385  "CCCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1"  
EWL  SMILES            CACTVS                3.385  "CCCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1"  
EWL  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCOc1nc(c2c(n1)N(C(=O)N2)Cc3ccccc3)N"  
EWL  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCOc1nc(c2c(n1)N(C(=O)N2)Cc3ccccc3)N"  
#
_pdbx_chem_comp_identifier.comp_id          EWL
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "6-azanyl-2-butoxy-9-(phenylmethyl)-7~{H}-purin-8-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
EWL  "Create component"  2020-02-13  PDBJ  
EWL  "Initial release"   2020-11-11  RCSB  
##
