data_RHW
#

_chem_comp.id                                   RHW
_chem_comp.name                                 "4-(1-benzofuran-5-yl)pyridine-2,6-diamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H11 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-30
_chem_comp.pdbx_modified_date                   2021-05-21
_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                       225.246
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RHW
_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       7AJ5
_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
RHW  C1   C1   C  0  1  Y  N  N  41.122  7.175  10.188   3.325   0.981   0.002  C1   RHW   1  
RHW  N1   N1   N  0  1  N  N  N  40.549  8.265   9.667   4.191   2.069   0.000  N1   RHW   2  
RHW  O1   O1   O  0  1  Y  N  N  44.511  5.717  17.104  -4.479   0.537  -0.003  O1   RHW   3  
RHW  C2   C2   C  0  1  Y  N  N  41.732  7.201  11.461   1.954   1.197   0.001  C2   RHW   4  
RHW  N2   N2   N  0  1  N  N  N  41.550  3.803   9.037   3.602  -2.586  -0.006  N2   RHW   5  
RHW  C3   C3   C  0  1  Y  N  N  42.306  6.022  11.959   1.094   0.097   0.003  C3   RHW   6  
RHW  N3   N3   N  0  1  Y  N  N  41.093  6.070   9.422   3.819  -0.248   0.000  N3   RHW   7  
RHW  C4   C4   C  0  1  Y  N  N  42.243  4.873  11.142   1.653  -1.183   0.006  C4   RHW   8  
RHW  C5   C5   C  0  1  Y  N  N  41.667  4.929   9.850   3.034  -1.316  -0.004  C5   RHW   9  
RHW  C6   C6   C  0  1  Y  N  N  42.932  5.982  13.321  -0.378   0.283   0.001  C6   RHW  10  
RHW  C7   C7   C  0  1  Y  N  N  43.234  7.187  14.027  -0.919   1.572  -0.002  C7   RHW  11  
RHW  C8   C8   C  0  1  Y  N  N  43.754  7.206  15.314  -2.282   1.759  -0.003  C8   RHW  12  
RHW  C9   C9   C  0  1  Y  N  N  43.958  5.966  15.879  -3.137   0.662  -0.002  C9   RHW  13  
RHW  C10  C10  C  0  1  Y  N  N  44.564  4.343  17.227  -4.841  -0.758  -0.001  C10  RHW  14  
RHW  C11  C11  C  0  1  Y  N  N  44.105  3.722  16.145  -3.754  -1.541   0.002  C11  RHW  15  
RHW  C12  C12  C  0  1  Y  N  N  43.671  4.757  15.240  -2.598  -0.636   0.002  C12  RHW  16  
RHW  C13  C13  C  0  1  Y  N  N  43.179  4.766  13.943  -1.218  -0.823   0.003  C13  RHW  17  
RHW  H1   H1   H  0  1  N  N  N  40.186  8.050   8.760   3.836   2.972  -0.002  H1   RHW  18  
RHW  H2   H2   H  0  1  N  N  N  39.803  8.566  10.262   5.150   1.926   0.002  H2   RHW  19  
RHW  H3   H3   H  0  1  N  N  N  41.756  8.112  12.041   1.558   2.201  -0.002  H3   RHW  20  
RHW  H4   H4   H  0  1  N  N  N  41.027  4.036   8.217   4.567  -2.685  -0.004  H4   RHW  21  
RHW  H5   H5   H  0  1  N  N  N  42.461  3.487   8.773   3.033  -3.371  -0.009  H5   RHW  22  
RHW  H6   H6   H  0  1  N  N  N  42.640  3.938  11.508   1.019  -2.057   0.008  H6   RHW  23  
RHW  H7   H7   H  0  1  N  N  N  43.048  8.130  13.535  -0.262   2.429  -0.003  H7   RHW  24  
RHW  H8   H8   H  0  1  N  N  N  43.982  8.125  15.834  -2.689   2.759  -0.005  H8   RHW  25  
RHW  H9   H9   H  0  1  N  N  N  44.936  3.831  18.102  -5.860  -1.115  -0.001  H9   RHW  26  
RHW  H10  H10  H  0  1  N  N  N  44.065  2.656  15.977  -3.732  -2.621   0.005  H10  RHW  27  
RHW  H11  H11  H  0  1  N  N  N  42.990  3.838  13.424  -0.804  -1.820   0.006  H11  RHW  28  
#   #
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
RHW  N2   C5   SING  N  N   1  
RHW  N3   C5   DOUB  Y  N   2  
RHW  N3   C1   SING  Y  N   3  
RHW  N1   C1   SING  N  N   4  
RHW  C5   C4   SING  Y  N   5  
RHW  C1   C2   DOUB  Y  N   6  
RHW  C4   C3   DOUB  Y  N   7  
RHW  C2   C3   SING  Y  N   8  
RHW  C3   C6   SING  N  N   9  
RHW  C6   C13  DOUB  Y  N  10  
RHW  C6   C7   SING  Y  N  11  
RHW  C13  C12  SING  Y  N  12  
RHW  C7   C8   DOUB  Y  N  13  
RHW  C12  C9   DOUB  Y  N  14  
RHW  C12  C11  SING  Y  N  15  
RHW  C8   C9   SING  Y  N  16  
RHW  C9   O1   SING  Y  N  17  
RHW  C11  C10  DOUB  Y  N  18  
RHW  O1   C10  SING  Y  N  19  
RHW  N1   H1   SING  N  N  20  
RHW  N1   H2   SING  N  N  21  
RHW  C2   H3   SING  N  N  22  
RHW  N2   H4   SING  N  N  23  
RHW  N2   H5   SING  N  N  24  
RHW  C4   H6   SING  N  N  25  
RHW  C7   H7   SING  N  N  26  
RHW  C8   H8   SING  N  N  27  
RHW  C10  H9   SING  N  N  28  
RHW  C11  H10  SING  N  N  29  
RHW  C13  H11  SING  N  N  30  
#   #
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
RHW  InChI             InChI                 1.03   "InChI=1S/C13H11N3O/c14-12-6-10(7-13(15)16-12)8-1-2-11-9(5-8)3-4-17-11/h1-7H,(H4,14,15,16)"  
RHW  InChIKey          InChI                 1.03   GMWUNXLQEKAPBL-UHFFFAOYSA-N  
RHW  SMILES_CANONICAL  CACTVS                3.385  "Nc1cc(cc(N)n1)c2ccc3occc3c2"  
RHW  SMILES            CACTVS                3.385  "Nc1cc(cc(N)n1)c2ccc3occc3c2"  
RHW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(cco2)cc1c3cc(nc(c3)N)N"  
RHW  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(cco2)cc1c3cc(nc(c3)N)N"  
#
_pdbx_chem_comp_identifier.comp_id          RHW
_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       "4-(1-benzofuran-5-yl)pyridine-2,6-diamine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RHW  "Create component"  2020-09-30  PDBE  
RHW  "Initial release"   2021-05-26  RCSB  
##
