data_RH4
#

_chem_comp.id                                   RH4
_chem_comp.name                                 "methyl (2R)-3-(furan-2-yl)-2-(pyridin-4-yl)propanoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H13 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-12
_chem_comp.pdbx_modified_date                   2020-04-03
_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                       231.247
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RH4
_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       5QXP
_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
RH4  C4   C1   C  0  1  Y  N  N  28.260  46.387  -13.617   1.917   1.049   0.356  C4   RH4   1  
RH4  C5   C2   C  0  1  Y  N  N  28.755  47.486  -12.950   2.564   1.941  -0.416  C5   RH4   2  
RH4  C6   C3   C  0  1  Y  N  N  29.926  47.902  -13.674   3.927   1.566  -0.419  C6   RH4   3  
RH4  C7   C4   C  0  1  Y  N  N  30.052  47.028  -14.731   4.031   0.468   0.350  C7   RH4   4  
RH4  C8   C5   C  0  1  Y  N  N  27.834  44.773  -11.040  -1.779   0.315  -0.179  C8   RH4   5  
RH4  C10  C6   C  0  1  Y  N  N  29.430  42.982  -10.632  -3.713   0.014   1.189  C10  RH4   6  
RH4  N    N1   N  0  1  Y  N  N  29.843  43.550   -9.471  -4.475   0.506   0.232  N    RH4   7  
RH4  C    C7   C  0  1  N  N  N  25.330  44.891  -11.601   0.137  -1.224  -0.293  C    RH4   8  
RH4  O    O1   O  0  1  N  N  N  24.547  44.260  -12.513  -0.681  -2.082  -0.057  O    RH4   9  
RH4  C1   C8   C  0  1  N  N  N  23.721  44.814   -9.674   1.769  -2.961  -0.338  C1   RH4  10  
RH4  C11  C9   C  0  1  Y  N  N  29.250  44.743   -9.095  -3.971   0.904  -0.920  C11  RH4  11  
RH4  C12  C10  C  0  1  Y  N  N  28.248  45.372   -9.840  -2.613   0.827  -1.162  C12  RH4  12  
RH4  C2   C11  C  0  1  N  N  R  26.755  45.460  -11.869  -0.292   0.216  -0.403  C2   RH4  13  
RH4  C3   C12  C  0  1  N  N  N  27.093  45.478  -13.374   0.439   1.048   0.652  C3   RH4  14  
RH4  C9   C13  C  0  1  Y  N  N  28.437  43.564  -11.445  -2.346  -0.097   1.018  C9   RH4  15  
RH4  O1   O2   O  0  1  N  N  N  24.995  45.195  -10.250   1.428  -1.554  -0.457  O1   RH4  16  
RH4  O2   O3   O  0  1  Y  N  N  29.047  46.095  -14.714   2.810   0.156   0.812  O2   RH4  17  
RH4  H1   H1   H  0  1  N  N  N  28.346  47.944  -12.061   2.126   2.781  -0.934  H1   RH4  18  
RH4  H2   H2   H  0  1  N  N  N  30.575  48.732  -13.437   4.730   2.066  -0.940  H2   RH4  19  
RH4  H3   H3   H  0  1  N  N  N  30.836  47.072  -15.473   4.942  -0.076   0.555  H3   RH4  20  
RH4  H4   H4   H  0  1  N  N  N  29.878  42.050  -10.944  -4.161  -0.301   2.120  H4   RH4  21  
RH4  H5   H5   H  0  1  N  N  N  23.677  45.147   -8.627   2.840  -3.089  -0.492  H5   RH4  22  
RH4  H6   H6   H  0  1  N  N  N  22.906  45.285  -10.243   1.500  -3.316   0.657  H6   RH4  23  
RH4  H7   H7   H  0  1  N  N  N  23.612  43.720   -9.716   1.222  -3.532  -1.088  H7   RH4  24  
RH4  H8   H8   H  0  1  N  N  N  29.578  45.212   -8.179  -4.627   1.301  -1.681  H8   RH4  25  
RH4  H9   H9   H  0  1  N  N  N  27.804  46.296   -9.501  -2.205   1.162  -2.104  H9   RH4  26  
RH4  H10  H10  H  0  1  N  N  N  26.732  46.511  -11.544  -0.049   0.593  -1.396  H10  RH4  27  
RH4  H11  H11  H  0  1  N  N  N  26.222  45.841  -13.940   0.267   0.617   1.639  H11  RH4  28  
RH4  H12  H12  H  0  1  N  N  N  27.347  44.460  -13.704   0.064   2.071   0.632  H12  RH4  29  
RH4  H13  H13  H  0  1  N  N  N  28.141  43.089  -12.369  -1.727  -0.501   1.805  H13  RH4  30  
#   #
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
RH4  C7   O2   SING  Y  N   1  
RH4  C7   C6   DOUB  Y  N   2  
RH4  O2   C4   SING  Y  N   3  
RH4  C6   C5   SING  Y  N   4  
RH4  C4   C3   SING  N  N   5  
RH4  C4   C5   DOUB  Y  N   6  
RH4  C3   C2   SING  N  N   7  
RH4  O    C    DOUB  N  N   8  
RH4  C2   C    SING  N  N   9  
RH4  C2   C8   SING  N  N  10  
RH4  C    O1   SING  N  N  11  
RH4  C9   C8   DOUB  Y  N  12  
RH4  C9   C10  SING  Y  N  13  
RH4  C8   C12  SING  Y  N  14  
RH4  C10  N    DOUB  Y  N  15  
RH4  O1   C1   SING  N  N  16  
RH4  C12  C11  DOUB  Y  N  17  
RH4  N    C11  SING  Y  N  18  
RH4  C5   H1   SING  N  N  19  
RH4  C6   H2   SING  N  N  20  
RH4  C7   H3   SING  N  N  21  
RH4  C10  H4   SING  N  N  22  
RH4  C1   H5   SING  N  N  23  
RH4  C1   H6   SING  N  N  24  
RH4  C1   H7   SING  N  N  25  
RH4  C11  H8   SING  N  N  26  
RH4  C12  H9   SING  N  N  27  
RH4  C2   H10  SING  N  N  28  
RH4  C3   H11  SING  N  N  29  
RH4  C3   H12  SING  N  N  30  
RH4  C9   H13  SING  N  N  31  
#   #
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
RH4  SMILES            ACDLabs               12.01  "c2(CC(c1ccncc1)C(OC)=O)ccco2"  
RH4  InChI             InChI                 1.03   "InChI=1S/C13H13NO3/c1-16-13(15)12(9-11-3-2-8-17-11)10-4-6-14-7-5-10/h2-8,12H,9H2,1H3/t12-/m1/s1"  
RH4  InChIKey          InChI                 1.03   DTRVWRJNHJVAQQ-GFCCVEGCSA-N  
RH4  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)[C@H](Cc1occc1)c2ccncc2"  
RH4  SMILES            CACTVS                3.385  "COC(=O)[CH](Cc1occc1)c2ccncc2"  
RH4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COC(=O)[C@H](Cc1ccco1)c2ccncc2"  
RH4  SMILES            "OpenEye OEToolkits"  2.0.6  "COC(=O)C(Cc1ccco1)c2ccncc2"  
#   #
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
RH4  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl (2R)-3-(furan-2-yl)-2-(pyridin-4-yl)propanoate"  
RH4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "methyl (2~{R})-3-(furan-2-yl)-2-pyridin-4-yl-propanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RH4  "Create component"  2020-02-12  RCSB  
RH4  "Initial release"   2020-04-08  RCSB  
##
