data_4BG
#

_chem_comp.id                                   4BG
_chem_comp.name                                 "N-[4-(benzyloxy)phenyl]glycinamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H16 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-03-14
_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                       256.300
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    4BG
_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       4CHO
_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
4BG  C1    C1    C  0  1  Y  N  N  24.439  -0.159   3.585  -4.645  -0.627  -0.901  C1    4BG   1  
4BG  C2    C2    C  0  1  Y  N  N  23.520   0.449   4.452  -5.947  -0.191  -1.059  C2    4BG   2  
4BG  C3    C3    C  0  1  Y  N  N  22.892   1.650   4.084  -6.515   0.645  -0.115  C3    4BG   3  
4BG  C4    C4    C  0  1  Y  N  N  23.174   2.236   2.843  -5.781   1.044   0.986  C4    4BG   4  
4BG  C5    C5    C  0  1  Y  N  N  24.094   1.628   1.977  -4.479   0.607   1.144  C5    4BG   5  
4BG  C6    C6    C  0  1  Y  N  N  24.739   0.432   2.351  -3.910  -0.227   0.200  C6    4BG   6  
4BG  C7    C7    C  0  1  N  N  N  25.948  -0.026   1.552  -2.491  -0.703   0.372  C7    4BG   7  
4BG  O8    O8    O  0  1  N  N  N  26.142   0.528   0.322  -1.600   0.219  -0.258  O8    4BG   8  
4BG  C9    C9    C  0  1  Y  N  N  27.440   0.441  -0.094  -0.271  -0.064  -0.195  C9    4BG   9  
4BG  C12   C12   C  0  1  Y  N  N  28.467   0.653   0.841   0.649   0.789  -0.785  C12   4BG  10  
4BG  C13   C13   C  0  1  Y  N  N  29.745   0.996   0.414   1.998   0.502  -0.721  C13   4BG  11  
4BG  C10   C10   C  0  1  Y  N  N  27.713   0.522  -1.469   0.163  -1.204   0.466  C10   4BG  12  
4BG  C11   C11   C  0  1  Y  N  N  29.008   0.869  -1.899   1.512  -1.493   0.531  C11   4BG  13  
4BG  C14   C14   C  0  1  Y  N  N  30.026   1.131  -0.957   2.433  -0.642  -0.065  C14   4BG  14  
4BG  N15   N15   N  0  1  N  N  N  31.175   1.699  -1.393   3.802  -0.934   0.000  N15   4BG  15  
4BG  C16   C16   C  0  1  N  N  N  32.129   2.204  -0.582   4.702   0.066   0.072  C16   4BG  16  
4BG  O17   O17   O  0  1  N  N  N  31.939   2.591   0.575   4.326   1.214   0.177  O17   4BG  17  
4BG  C18   C18   C  0  1  N  N  N  33.507   2.345  -1.230   6.177  -0.242   0.023  C18   4BG  18  
4BG  N19   N19   N  0  1  N  N  N  34.336   3.253  -0.422   6.941   1.009   0.119  N19   4BG  19  
4BG  H1    H1    H  0  1  N  N  N  24.917  -1.085   3.869  -4.202  -1.283  -1.636  H1    4BG  20  
4BG  H2    H2    H  0  1  N  N  N  23.295  -0.007   5.405  -6.520  -0.503  -1.919  H2    4BG  21  
4BG  H3    H3    H  0  1  N  N  N  22.192   2.122   4.757  -7.532   0.986  -0.239  H3    4BG  22  
4BG  H4    H4    H  0  1  N  N  N  22.684   3.154   2.554  -6.224   1.698   1.722  H4    4BG  23  
4BG  H5    H5    H  0  1  N  N  N  24.309   2.078   1.019  -3.905   0.919   2.004  H5    4BG  24  
4BG  H7    H7    H  0  1  N  N  N  26.837   0.215   2.153  -2.256  -0.767   1.434  H7    4BG  25  
4BG  H7A   H7A   H  0  1  N  N  N  25.770  -1.094   1.356  -2.379  -1.686  -0.085  H7A   4BG  26  
4BG  H12   H12   H  0  1  N  N  N  28.263   0.549   1.896   0.310   1.678  -1.296  H12   4BG  27  
4BG  H13   H13   H  0  1  N  N  N  30.527   1.160   1.140   2.714   1.166  -1.182  H13   4BG  28  
4BG  H10   H10   H  0  1  N  N  N  26.936   0.320  -2.191  -0.553  -1.866   0.929  H10   4BG  29  
4BG  H11   H11   H  0  1  N  N  N  29.224   0.935  -2.955   1.850  -2.380   1.046  H11   4BG  30  
4BG  HN15  HN15  H  0  0  N  N  N  31.327   1.748  -2.380   4.102  -1.857  -0.007  HN15  4BG  31  
4BG  H18   H18   H  0  1  N  N  N  33.990   1.358  -1.285   6.440  -0.893   0.856  H18   4BG  32  
4BG  H18A  H18A  H  0  0  N  N  N  33.396   2.754  -2.245   6.412  -0.740  -0.917  H18A  4BG  33  
4BG  HN19  HN19  H  0  0  N  N  N  34.524   2.832   0.466   7.934   0.829   0.088  HN19  4BG  34  
4BG  HN1A  HN1A  H  0  0  N  N  N  35.198   3.428  -0.897   6.668   1.656  -0.605  HN1A  4BG  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
4BG  C1   C2    DOUB  Y  N   1  
4BG  C1   C6    SING  Y  N   2  
4BG  C2   C3    SING  Y  N   3  
4BG  C3   C4    DOUB  Y  N   4  
4BG  C4   C5    SING  Y  N   5  
4BG  C5   C6    DOUB  Y  N   6  
4BG  C6   C7    SING  N  N   7  
4BG  C7   O8    SING  N  N   8  
4BG  O8   C9    SING  N  N   9  
4BG  C9   C12   DOUB  Y  N  10  
4BG  C9   C10   SING  Y  N  11  
4BG  C12  C13   SING  Y  N  12  
4BG  C13  C14   DOUB  Y  N  13  
4BG  C10  C11   DOUB  Y  N  14  
4BG  C11  C14   SING  Y  N  15  
4BG  C14  N15   SING  N  N  16  
4BG  N15  C16   SING  N  N  17  
4BG  C16  O17   DOUB  N  N  18  
4BG  C16  C18   SING  N  N  19  
4BG  C18  N19   SING  N  N  20  
4BG  C1   H1    SING  N  N  21  
4BG  C2   H2    SING  N  N  22  
4BG  C3   H3    SING  N  N  23  
4BG  C4   H4    SING  N  N  24  
4BG  C5   H5    SING  N  N  25  
4BG  C7   H7    SING  N  N  26  
4BG  C7   H7A   SING  N  N  27  
4BG  C12  H12   SING  N  N  28  
4BG  C13  H13   SING  N  N  29  
4BG  C10  H10   SING  N  N  30  
4BG  C11  H11   SING  N  N  31  
4BG  N15  HN15  SING  N  N  32  
4BG  C18  H18   SING  N  N  33  
4BG  C18  H18A  SING  N  N  34  
4BG  N19  HN19  SING  N  N  35  
4BG  N19  HN1A  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
4BG  SMILES            ACDLabs               10.04  "O=C(Nc2ccc(OCc1ccccc1)cc2)CN"  
4BG  SMILES_CANONICAL  CACTVS                3.341  "NCC(=O)Nc1ccc(OCc2ccccc2)cc1"  
4BG  SMILES            CACTVS                3.341  "NCC(=O)Nc1ccc(OCc2ccccc2)cc1"  
4BG  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)COc2ccc(cc2)NC(=O)CN"  
4BG  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)COc2ccc(cc2)NC(=O)CN"  
4BG  InChI             InChI                 1.03   "InChI=1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)"  
4BG  InChIKey          InChI                 1.03   YJPUATSIKWOSST-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
4BG  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-[4-(benzyloxy)phenyl]glycinamide"  
4BG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-amino-N-(4-phenylmethoxyphenyl)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
4BG  "Create component"      2008-03-14  RCSB  
4BG  "Modify aromatic_flag"  2011-06-04  RCSB  
4BG  "Modify descriptor"     2011-06-04  RCSB  
4BG  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     4BG
_pdbx_chem_comp_synonyms.name        "2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
