data_PYF
#

_chem_comp.id                                   PYF
_chem_comp.name                                 3-PYRIDINYLCARBINOL
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H7 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        PYRIDIN-3-YLMETHANOL
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-09-29
_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                       109.126
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PYF
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1R16
_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
PYF  N1   N1   N  0  1  Y  N  N  10.046  -2.563  14.842   1.169  -0.089  -1.550  N1   PYF   1  
PYF  C2   C2   C  0  1  Y  N  N  10.729  -2.246  16.061   1.171   0.159  -0.255  C2   PYF   2  
PYF  C3   C3   C  0  1  Y  N  N  10.202  -2.630  17.332  -0.014   0.285   0.441  C3   PYF   3  
PYF  C4   C4   C  0  1  Y  N  N   8.953  -3.356  17.269  -1.215   0.159  -0.239  C4   PYF   4  
PYF  C5   C5   C  0  1  Y  N  N   8.289  -3.664  16.083  -1.178  -0.095  -1.601  C5   PYF   5  
PYF  C6   C6   C  0  1  Y  N  N   8.837  -3.264  14.868   0.046  -0.215  -2.230  C6   PYF   6  
PYF  C7   C7   C  0  1  N  N  N  10.910  -2.286  18.724  -0.002   0.563   1.923  C7   PYF   7  
PYF  O7   O7   O  0  1  N  N  N  10.404  -2.619  19.754  -0.000  -0.673   2.639  O7   PYF   8  
PYF  H2   H2   H  0  1  N  N  N  11.683  -1.693  16.020   2.111   0.256   0.267  H2   PYF   9  
PYF  H4   H4   H  0  1  N  N  N   8.469  -3.702  18.198  -2.158   0.257   0.279  H4   PYF  10  
PYF  H5   H5   H  0  1  N  N  N   7.337  -4.220  16.106  -2.094  -0.200  -2.163  H5   PYF  11  
PYF  H6   H6   H  0  1  N  N  N   8.314  -3.502  13.927   0.084  -0.414  -3.291  H6   PYF  12  
PYF  H71  1H7  H  0  1  N  N  N  11.094  -1.187  18.762  -0.889   1.137   2.192  H71  PYF  13  
PYF  H72  2H7  H  0  1  N  N  N  11.950  -2.687  18.698   0.890   1.132   2.179  H72  PYF  14  
PYF  HO7  HO7  H  0  1  N  N  N  10.825  -2.415  20.581   0.007  -0.451   3.580  HO7  PYF  15  
#   #
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
PYF  N1  C2   DOUB  Y  N   1  
PYF  N1  C6   SING  Y  N   2  
PYF  C2  C3   SING  Y  N   3  
PYF  C2  H2   SING  N  N   4  
PYF  C3  C4   DOUB  Y  N   5  
PYF  C3  C7   SING  N  N   6  
PYF  C4  C5   SING  Y  N   7  
PYF  C4  H4   SING  N  N   8  
PYF  C5  C6   DOUB  Y  N   9  
PYF  C5  H5   SING  N  N  10  
PYF  C6  H6   SING  N  N  11  
PYF  C7  O7   SING  N  N  12  
PYF  C7  H71  SING  N  N  13  
PYF  C7  H72  SING  N  N  14  
PYF  O7  HO7  SING  N  N  15  
#   #
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
PYF  SMILES            ACDLabs               10.04  OCc1cccnc1  
PYF  SMILES_CANONICAL  CACTVS                3.341  OCc1cccnc1  
PYF  SMILES            CACTVS                3.341  OCc1cccnc1  
PYF  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(cnc1)CO"  
PYF  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(cnc1)CO"  
PYF  InChI             InChI                 1.03   "InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2"  
PYF  InChIKey          InChI                 1.03   MVQVNTPHUGQQHK-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
PYF  "SYSTEMATIC NAME"  ACDLabs               10.04  pyridin-3-ylmethanol  
PYF  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  pyridin-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
PYF  "Create component"   2003-09-29  RCSB  
PYF  "Modify descriptor"  2011-06-04  RCSB  
PYF  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PYF
_pdbx_chem_comp_synonyms.name        PYRIDIN-3-YLMETHANOL
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
