data_OKE
#

_chem_comp.id                                   OKE
_chem_comp.name                                 "2-(hydroxymethyl)-6-methoxy-phenol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H10 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        o-vanillin
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-18
_chem_comp.pdbx_modified_date                   2021-02-12
_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                       154.163
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OKE
_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       6YCN
_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
OKE  C10   C1   C  0  1  Y  N  N   9.124  -26.506  -19.158   0.024  -0.720  -0.013  C10   OKE   1  
OKE  C01   C2   C  0  1  N  N  N  10.747  -27.439  -16.039   3.608   0.062  -0.005  C01   OKE   2  
OKE  C03   C3   C  0  1  Y  N  N   9.567  -27.322  -18.157   1.232  -0.029  -0.006  C03   OKE   3  
OKE  C04   C4   C  0  1  Y  N  N   9.494  -28.716  -18.327   1.234   1.357   0.008  C04   OKE   4  
OKE  C05   C5   C  0  1  Y  N  N   8.996  -29.224  -19.539   0.038   2.050   0.016  C05   OKE   5  
OKE  C06   C6   C  0  1  Y  N  N   8.559  -28.381  -20.529  -1.162   1.364   0.009  C06   OKE   6  
OKE  C07   C7   C  0  1  Y  N  N   8.652  -26.991  -20.336  -1.172  -0.019  -0.011  C07   OKE   7  
OKE  C08   C8   C  0  1  N  N  N   8.210  -25.980  -21.376  -2.482  -0.763  -0.018  C08   OKE   8  
OKE  O02   O1   O  0  1  N  N  N  10.056  -26.659  -17.018   2.407  -0.712  -0.013  O02   OKE   9  
OKE  O09   O2   O  0  1  N  N  N   7.784  -26.647  -22.466  -3.562   0.173  -0.000  O09   OKE  10  
OKE  O11   O3   O  0  1  N  N  N   9.236  -25.120  -18.947   0.016  -2.079  -0.026  O11   OKE  11  
OKE  H013  H1   H  0  0  N  N  N  11.068  -26.789  -15.212   4.471  -0.604  -0.012  H013  OKE  12  
OKE  H011  H2   H  0  0  N  N  N  10.076  -28.220  -15.652   3.635   0.700  -0.889  H011  OKE  13  
OKE  H012  H3   H  0  0  N  N  N  11.628  -27.909  -16.500   3.635   0.682   0.891  H012  OKE  14  
OKE  H041  H4   H  0  0  N  N  N   9.815  -29.384  -17.541   2.170   1.895   0.014  H041  OKE  15  
OKE  H051  H5   H  0  0  N  N  N   8.957  -30.292  -19.693   0.041   3.130   0.027  H051  OKE  16  
OKE  H061  H6   H  0  0  N  N  N   8.149  -28.780  -21.445  -2.095   1.909   0.011  H061  OKE  17  
OKE  H082  H7   H  0  0  N  N  N   9.056  -25.331  -21.645  -2.547  -1.376  -0.916  H082  OKE  18  
OKE  H081  H8   H  0  0  N  N  N   7.391  -25.367  -20.973  -2.541  -1.402   0.863  H081  OKE  19  
OKE  H091  H9   H  0  0  N  N  N   7.503  -26.026  -23.128  -4.438  -0.237  -0.003  H091  OKE  20  
OKE  H111  H10  H  0  0  N  N  N   9.581  -24.959  -18.077   0.014  -2.481   0.853  H111  OKE  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
OKE  O09  C08   SING  N  N   1  
OKE  C08  C07   SING  N  N   2  
OKE  C06  C07   DOUB  Y  N   3  
OKE  C06  C05   SING  Y  N   4  
OKE  C07  C10   SING  Y  N   5  
OKE  C05  C04   DOUB  Y  N   6  
OKE  C10  O11   SING  N  N   7  
OKE  C10  C03   DOUB  Y  N   8  
OKE  C04  C03   SING  Y  N   9  
OKE  C03  O02   SING  N  N  10  
OKE  O02  C01   SING  N  N  11  
OKE  C01  H013  SING  N  N  12  
OKE  C01  H011  SING  N  N  13  
OKE  C01  H012  SING  N  N  14  
OKE  C04  H041  SING  N  N  15  
OKE  C05  H051  SING  N  N  16  
OKE  C06  H061  SING  N  N  17  
OKE  C08  H082  SING  N  N  18  
OKE  C08  H081  SING  N  N  19  
OKE  O09  H091  SING  N  N  20  
OKE  O11  H111  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
OKE  InChI             InChI                 1.03   "InChI=1S/C8H10O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,9-10H,5H2,1H3"  
OKE  InChIKey          InChI                 1.03   OSZHSESNQIMXMZ-UHFFFAOYSA-N  
OKE  SMILES_CANONICAL  CACTVS                3.385  "COc1cccc(CO)c1O"  
OKE  SMILES            CACTVS                3.385  "COc1cccc(CO)c1O"  
OKE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cccc(c1O)CO"  
OKE  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cccc(c1O)CO"  
#
_pdbx_chem_comp_identifier.comp_id          OKE
_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       "2-(hydroxymethyl)-6-methoxy-phenol"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OKE
_pdbx_chem_comp_synonyms.name        o-vanillin
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OKE  "Create component"  2020-03-18  PDBE  
OKE  "Modify synonyms"   2020-06-05  PDBE  
OKE  "Initial release"   2021-02-17  RCSB  
##
