data_R8P
#

_chem_comp.id                                   R8P
_chem_comp.name                                 "(1S)-1-(4-nitrophenyl)ethan-1-ol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H9 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-10
_chem_comp.pdbx_modified_date                   2020-05-29
_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                       167.162
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R8P
_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       5RBQ
_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
R8P  C4  C1  C   0  1  Y  N  N  25.341   1.983  60.079   0.581   1.114  -0.127  C4  R8P   1  
R8P  C5  C2  C   0  1  Y  N  N  26.277   1.058  59.681   1.360  -0.019   0.016  C5  R8P   2  
R8P  C6  C3  C   0  1  Y  N  N  25.931  -0.245  59.385   0.762  -1.249   0.217  C6  R8P   3  
R8P  C7  C4  C   0  1  Y  N  N  24.599  -0.611  59.453  -0.616  -1.346   0.275  C7  R8P   4  
R8P  O1  O1  O  -1  1  N  N  N  27.826   2.717  59.160   3.363   1.169  -0.223  O1  R8P   5  
R8P  N   N1  N   1  1  N  N  N  27.644   1.513  59.380   2.836   0.085  -0.046  N   R8P   6  
R8P  O   O2  O   0  1  N  N  N  28.473   0.657  59.131   3.522  -0.913   0.081  O   R8P   7  
R8P  C3  C5  C   0  1  Y  N  N  24.015   1.596  60.141  -0.797   1.017  -0.069  C3  R8P   8  
R8P  C2  C6  C   0  1  Y  N  N  23.620   0.309  59.798  -1.395  -0.213   0.133  C2  R8P   9  
R8P  C1  C7  C   0  1  N  N  S  22.140  -0.013  59.657  -2.897  -0.319   0.196  C1  R8P  10  
R8P  O2  O3  O   0  1  N  N  N  21.927  -0.527  58.354  -3.431   0.849   0.822  O2  R8P  11  
R8P  C   C8  C   0  1  N  N  N  21.580  -0.991  60.632  -3.460  -0.440  -1.222  C   R8P  12  
R8P  H1  H1  H   0  1  N  N  N  25.635   2.990  60.337   1.048   2.075  -0.280  H1  R8P  13  
R8P  H2  H2  H   0  1  N  N  N  26.686  -0.965  59.106   1.371  -2.134   0.329  H2  R8P  14  
R8P  H3  H3  H   0  1  N  N  N  24.316  -1.630  59.234  -1.083  -2.307   0.432  H3  R8P  15  
R8P  H4  H4  H   0  1  N  N  N  23.271   2.309  60.463  -1.406   1.902  -0.177  H4  R8P  16  
R8P  H5  H5  H   0  1  N  N  N  21.583   0.930  59.764  -3.175  -1.201   0.774  H5  R8P  17  
R8P  H6  H6  H   0  1  N  N  N  21.007  -0.736  58.242  -3.223   1.673   0.361  H6  R8P  18  
R8P  H7  H7  H   0  1  N  N  N  21.732  -0.617  61.655  -3.052  -1.331  -1.699  H7  R8P  19  
R8P  H8  H8  H   0  1  N  N  N  20.504  -1.120  60.445  -4.546  -0.517  -1.176  H8  R8P  20  
R8P  H9  H9  H   0  1  N  N  N  22.091  -1.958  60.516  -3.181   0.441  -1.800  H9  R8P  21  
#   #
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
R8P  O2  C1  SING  N  N   1  
R8P  O   N   DOUB  N  N   2  
R8P  O1  N   SING  N  N   3  
R8P  N   C5  SING  N  N   4  
R8P  C6  C7  DOUB  Y  N   5  
R8P  C6  C5  SING  Y  N   6  
R8P  C7  C2  SING  Y  N   7  
R8P  C1  C2  SING  N  N   8  
R8P  C1  C   SING  N  N   9  
R8P  C5  C4  DOUB  Y  N  10  
R8P  C2  C3  DOUB  Y  N  11  
R8P  C4  C3  SING  Y  N  12  
R8P  C4  H1  SING  N  N  13  
R8P  C6  H2  SING  N  N  14  
R8P  C7  H3  SING  N  N  15  
R8P  C3  H4  SING  N  N  16  
R8P  C1  H5  SING  N  N  17  
R8P  O2  H6  SING  N  N  18  
R8P  C   H7  SING  N  N  19  
R8P  C   H8  SING  N  N  20  
R8P  C   H9  SING  N  N  21  
#   #
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
R8P  SMILES            ACDLabs               12.01  "c1cc(ccc1[N+]([O-])=O)C(C)O"  
R8P  InChI             InChI                 1.03   "InChI=1S/C8H9NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3/t6-/m0/s1"  
R8P  InChIKey          InChI                 1.03   CRJFHXYELTYDSG-LURJTMIESA-N  
R8P  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](O)c1ccc(cc1)[N+]([O-])=O"  
R8P  SMILES            CACTVS                3.385  "C[CH](O)c1ccc(cc1)[N+]([O-])=O"  
R8P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@@H](c1ccc(cc1)[N+](=O)[O-])O"  
R8P  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(c1ccc(cc1)[N+](=O)[O-])O"  
#   #
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
R8P  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1S)-1-(4-nitrophenyl)ethan-1-ol"  
R8P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(1~{S})-1-(4-nitrophenyl)ethanol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
R8P  "Create component"               2020-02-10  RCSB  
R8P  "Modify model coordinates code"  2020-03-19  RCSB  
R8P  "Initial release"                2020-06-03  RCSB  
##
