data_LCW
#

_chem_comp.id                                   LCW
_chem_comp.name                                 "2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H14 N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-05
_chem_comp.pdbx_modified_date                   2020-06-12
_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                       294.311
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LCW
_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       6SGH
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
LCW  C01   C1   C  0  1  Y  N  N  23.617   -6.563  16.363   5.869  -0.041  -0.439  C01   LCW   1  
LCW  C03   C2   C  0  1  Y  N  N  24.431   -7.083  18.330   3.848  -0.901  -0.237  C03   LCW   2  
LCW  C05   C3   C  0  1  Y  N  N  25.691   -8.033  20.069   1.568  -0.997   0.078  C05   LCW   3  
LCW  C07   C4   C  0  1  Y  N  N  26.380   -9.451  21.982  -0.830  -1.148   0.284  C07   LCW   4  
LCW  C08   C5   C  0  1  Y  N  N  25.962  -10.489  21.201  -1.065   0.067  -0.346  C08   LCW   5  
LCW  C09   C6   C  0  1  Y  N  N  26.331  -11.770  21.493  -2.301   0.673  -0.235  C09   LCW   6  
LCW  C10   C7   C  0  1  Y  N  N  27.120  -12.019  22.595  -3.304   0.071   0.502  C10   LCW   7  
LCW  C11   C8   C  0  1  N  N  N  27.480  -13.488  22.837  -4.652   0.735   0.621  C11   LCW   8  
LCW  C12   C9   C  0  1  N  N  N  28.014  -14.148  21.545  -5.543   0.269  -0.501  C12   LCW   9  
LCW  C15   C10  C  0  1  Y  N  N  27.557  -10.970  23.406  -3.074  -1.140   1.130  C15   LCW  10  
LCW  C16   C11  C  0  1  Y  N  N  27.179   -9.669  23.091  -1.840  -1.751   1.024  C16   LCW  11  
LCW  C18   C12  C  0  1  Y  N  N  26.076   -8.727  17.803   2.545   1.100   0.136  C18   LCW  12  
LCW  C19   C13  C  0  1  N  N  N  26.888   -9.558  16.751   2.426   2.562   0.291  C19   LCW  13  
LCW  C20   C14  C  0  1  N  N  N  27.393   -8.848  15.753   1.238   3.112   0.513  C20   LCW  14  
LCW  C27   C15  C  0  1  Y  N  N  25.079   -7.811  17.378   3.796   0.499  -0.098  C27   LCW  15  
LCW  N02   N1   N  0  1  Y  N  N  23.528   -6.318  17.658   5.169  -1.211  -0.445  N02   LCW  16  
LCW  N04   N2   N  0  1  Y  N  N  24.739   -7.210  19.649   2.725  -1.602  -0.144  N04   LCW  17  
LCW  N06   N3   N  0  1  N  N  N  25.945   -8.149  21.521   0.418  -1.767   0.169  N06   LCW  18  
LCW  N13   N4   N  0  1  N  N  N  27.307  -14.180  20.247  -6.804   0.733  -0.598  N13   LCW  19  
LCW  N17   N5   N  0  1  Y  N  N  26.356   -8.769  19.135   1.469   0.317   0.216  N17   LCW  20  
LCW  N28   N6   N  0  1  Y  N  N  24.554   -7.469  16.168   5.061   0.960  -0.235  N28   LCW  21  
LCW  O14   O1   O  0  1  N  N  N  29.091  -14.652  21.599  -5.125  -0.525  -1.317  O14   LCW  22  
LCW  H011  H1   H  0  0  N  N  N  23.021   -6.098  15.592   6.936   0.043  -0.577  H011  LCW  23  
LCW  H081  H2   H  0  0  N  N  N  25.334  -10.295  20.344  -0.282   0.538  -0.922  H081  LCW  24  
LCW  H091  H3   H  0  0  N  N  N  26.006  -12.585  20.863  -2.485   1.618  -0.725  H091  LCW  25  
LCW  H112  H4   H  0  0  N  N  N  26.582  -14.028  23.172  -5.104   0.471   1.578  H112  LCW  26  
LCW  H111  H5   H  0  0  N  N  N  28.254  -13.545  23.616  -4.530   1.816   0.563  H111  LCW  27  
LCW  H151  H6   H  0  0  N  N  N  28.180  -11.166  24.266  -3.859  -1.607   1.705  H151  LCW  28  
LCW  H161  H7   H  0  0  N  N  N  27.504   -8.841  23.703  -1.660  -2.696   1.515  H161  LCW  29  
LCW  H191  H8   H  0  0  N  N  N  27.025  -10.626  16.833   3.306   3.185   0.224  H191  LCW  30  
LCW  H201  H9   H  0  0  N  N  N  27.968   -9.336  14.980   1.152   4.182   0.626  H201  LCW  31  
LCW  H1    H10  H  0  1  N  N  N  27.230   -7.781  15.712   0.359   2.489   0.580  H1    LCW  32  
LCW  H2    H11  H  0  1  N  N  N  22.894   -5.670  18.080   5.536  -2.099  -0.574  H2    LCW  33  
LCW  H061  H12  H  0  0  N  N  N  25.824   -7.377  22.145   0.480  -2.735   0.153  H061  LCW  34  
LCW  H131  H13  H  0  0  N  N  N  27.736  -14.614  19.455  -7.378   0.433  -1.320  H131  LCW  35  
LCW  H132  H14  H  0  0  N  N  N  26.400  -13.767  20.161  -7.139   1.368   0.055  H132  LCW  36  
#   #
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
LCW  C20  C19   DOUB  N  N   1  
LCW  N28  C01   DOUB  Y  N   2  
LCW  N28  C27   SING  Y  N   3  
LCW  C01  N02   SING  Y  N   4  
LCW  C19  C18   SING  N  N   5  
LCW  C27  C18   DOUB  Y  N   6  
LCW  C27  C03   SING  Y  N   7  
LCW  N02  C03   SING  Y  N   8  
LCW  C18  N17   SING  Y  N   9  
LCW  C03  N04   DOUB  Y  N  10  
LCW  N17  C05   DOUB  Y  N  11  
LCW  N04  C05   SING  Y  N  12  
LCW  C05  N06   SING  N  N  13  
LCW  N13  C12   SING  N  N  14  
LCW  C08  C09   DOUB  Y  N  15  
LCW  C08  C07   SING  Y  N  16  
LCW  C09  C10   SING  Y  N  17  
LCW  N06  C07   SING  N  N  18  
LCW  C12  O14   DOUB  N  N  19  
LCW  C12  C11   SING  N  N  20  
LCW  C07  C16   DOUB  Y  N  21  
LCW  C10  C11   SING  N  N  22  
LCW  C10  C15   DOUB  Y  N  23  
LCW  C16  C15   SING  Y  N  24  
LCW  C01  H011  SING  N  N  25  
LCW  C08  H081  SING  N  N  26  
LCW  C09  H091  SING  N  N  27  
LCW  C11  H112  SING  N  N  28  
LCW  C11  H111  SING  N  N  29  
LCW  C15  H151  SING  N  N  30  
LCW  C16  H161  SING  N  N  31  
LCW  C19  H191  SING  N  N  32  
LCW  C20  H201  SING  N  N  33  
LCW  C20  H1    SING  N  N  34  
LCW  N02  H2    SING  N  N  35  
LCW  N06  H061  SING  N  N  36  
LCW  N13  H131  SING  N  N  37  
LCW  N13  H132  SING  N  N  38  
#   #
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
LCW  InChI             InChI                 1.03   "InChI=1S/C15H14N6O/c1-2-11-13-14(18-8-17-13)21-15(20-11)19-10-5-3-9(4-6-10)7-12(16)22/h2-6,8H,1,7H2,(H2,16,22)(H2,17,18,19,20,21)"  
LCW  InChIKey          InChI                 1.03   LSWHKQJKPIFFMY-UHFFFAOYSA-N  
LCW  SMILES_CANONICAL  CACTVS                3.385  "NC(=O)Cc1ccc(Nc2nc3[nH]cnc3c(C=C)n2)cc1"  
LCW  SMILES            CACTVS                3.385  "NC(=O)Cc1ccc(Nc2nc3[nH]cnc3c(C=C)n2)cc1"  
LCW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C=Cc1c2c([nH]cn2)nc(n1)Nc3ccc(cc3)CC(=O)N"  
LCW  SMILES            "OpenEye OEToolkits"  2.0.7  "C=Cc1c2c([nH]cn2)nc(n1)Nc3ccc(cc3)CC(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          LCW
_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       "2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LCW  "Create component"  2019-08-05  PDBE  
LCW  "Initial release"   2020-06-17  RCSB  
##
