data_FXK
#

_chem_comp.id                                   FXK
_chem_comp.name                                 "1~{H}-indol-3-ylmethanol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H9 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-13
_chem_comp.pdbx_modified_date                   2021-05-14
_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                       147.174
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FXK
_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       6HBP
_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
FXK  C10   C1  C  0  1  Y  N  N  -80.876  -2.831  -7.234   2.354   1.451  -0.002  C10   FXK   1  
FXK  C03   C2  C  0  1  Y  N  N  -78.225  -2.622  -7.248   0.239   0.338   0.003  C03   FXK   2  
FXK  C04   C3  C  0  1  Y  N  N  -76.968  -2.104  -7.354  -1.196   0.044   0.001  C04   FXK   3  
FXK  C05   C4  C  0  1  Y  N  N  -78.096  -3.977  -6.966   0.891  -0.909   0.002  C05   FXK   4  
FXK  C06   C5  C  0  1  Y  N  N  -76.051  -3.123  -7.129  -1.323  -1.292  -0.002  C06   FXK   5  
FXK  C07   C6  C  0  1  Y  N  N  -79.650  -1.979  -7.400   0.988   1.515   0.001  C07   FXK   6  
FXK  C08   C7  C  0  1  N  N  N  -76.613  -0.657  -7.643  -2.317   1.051   0.002  C08   FXK   7  
FXK  C09   C8  C  0  1  Y  N  N  -79.372  -4.880  -6.794   2.281  -0.951   0.004  C09   FXK   8  
FXK  C11   C9  C  0  1  Y  N  N  -80.742  -4.275  -6.931   3.001   0.224  -0.003  C11   FXK   9  
FXK  N02   N1  N  0  1  Y  N  N  -76.757  -4.272  -6.891  -0.087  -1.879  -0.001  N02   FXK  10  
FXK  O01   O1  O  0  1  N  N  N  -76.471   0.016  -6.418  -3.572   0.367  -0.002  O01   FXK  11  
FXK  H101  H1  H  0  0  N  N  N  -81.857  -2.390  -7.336   2.933   2.363  -0.008  H101  FXK  12  
FXK  H061  H2  H  0  0  N  N  N  -74.975  -3.026  -7.140  -2.262  -1.826  -0.004  H061  FXK  13  
FXK  H071  H3  H  0  0  N  N  N  -79.748  -0.927  -7.623   0.491   2.474   0.003  H071  FXK  14  
FXK  H081  H4  H  0  0  N  N  N  -75.668  -0.611  -8.204  -2.245   1.674   0.893  H081  FXK  15  
FXK  H082  H5  H  0  0  N  N  N  -77.414  -0.189  -8.234  -2.243   1.678  -0.887  H082  FXK  16  
FXK  H091  H6  H  0  0  N  N  N  -79.265  -5.933  -6.578   2.795  -1.901   0.003  H091  FXK  17  
FXK  H111  H7  H  0  0  N  N  N  -81.622  -4.889  -6.809   4.081   0.189  -0.010  H111  FXK  18  
FXK  H021  H8  H  0  0  N  N  N  -76.365  -5.171  -6.696   0.077  -2.835  -0.003  H021  FXK  19  
FXK  H011  H9  H  0  0  N  N  N  -76.248   0.925  -6.580  -4.340   0.954  -0.002  H011  FXK  20  
#   #
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
FXK  C08  C04   SING  N  N   1  
FXK  C08  O01   SING  N  N   2  
FXK  C07  C03   DOUB  Y  N   3  
FXK  C07  C10   SING  Y  N   4  
FXK  C04  C03   SING  Y  N   5  
FXK  C04  C06   DOUB  Y  N   6  
FXK  C03  C05   SING  Y  N   7  
FXK  C10  C11   DOUB  Y  N   8  
FXK  C06  N02   SING  Y  N   9  
FXK  C05  N02   SING  Y  N  10  
FXK  C05  C09   DOUB  Y  N  11  
FXK  C11  C09   SING  Y  N  12  
FXK  C10  H101  SING  N  N  13  
FXK  C06  H061  SING  N  N  14  
FXK  C07  H071  SING  N  N  15  
FXK  C08  H081  SING  N  N  16  
FXK  C08  H082  SING  N  N  17  
FXK  C09  H091  SING  N  N  18  
FXK  C11  H111  SING  N  N  19  
FXK  N02  H021  SING  N  N  20  
FXK  O01  H011  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
FXK  InChI             InChI                 1.03   "InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2"  
FXK  InChIKey          InChI                 1.03   IVYPNXXAYMYVSP-UHFFFAOYSA-N  
FXK  SMILES_CANONICAL  CACTVS                3.385  OCc1c[nH]c2ccccc12  
FXK  SMILES            CACTVS                3.385  OCc1c[nH]c2ccccc12  
FXK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)c(c[nH]2)CO"  
FXK  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)c(c[nH]2)CO"  
#
_pdbx_chem_comp_identifier.comp_id          FXK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "1~{H}-indol-3-ylmethanol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FXK  "Create component"  2018-08-13  RCSB  
FXK  "Initial release"   2021-05-19  RCSB  
##
