data_KJY
#

_chem_comp.id                                   KJY
_chem_comp.name                                 "2,4-dihydroxy-3,6-dimethylbenzaldehyde"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H10 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-12-19
_chem_comp.pdbx_modified_date                   2019-08-09
_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                       166.174
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KJY
_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       6NET
_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
KJY  C4  C1   C  0  1  N  N  N  45.038  53.555  105.077  -1.326   2.718   0.007  C4  KJY   1  
KJY  C5  C2   C  0  1  Y  N  N  46.543  51.712  105.926   0.916   1.641  -0.007  C5  KJY   2  
KJY  C6  C3   C  0  1  Y  N  N  47.059  50.903  106.937   1.743   0.521  -0.015  C6  KJY   3  
KJY  C7  C4   C  0  1  Y  N  N  46.554  50.961  108.238   1.195  -0.754  -0.019  C7  KJY   4  
KJY  C8  C5   C  0  1  N  N  N  47.119  50.125  109.354   2.095  -1.962  -0.027  C8  KJY   5  
KJY  C   C6   C  0  1  Y  N  N  45.511  51.854  108.492  -0.180  -0.915  -0.014  C   KJY   6  
KJY  O   O1   O  0  1  N  N  N  45.036  51.820  109.773  -0.721  -2.158  -0.017  O   KJY   7  
KJY  C1  C7   C  0  1  Y  N  N  45.006  52.706  107.484  -1.012   0.219  -0.006  C1  KJY   8  
KJY  C2  C8   C  0  1  N  N  N  43.873  53.609  107.815  -2.469   0.063  -0.001  C2  KJY   9  
KJY  C3  C9   C  0  1  Y  N  N  45.531  52.645  106.178  -0.441   1.499  -0.002  C3  KJY  10  
KJY  O1  O2   O  0  1  N  N  N  43.327  53.638  108.916  -2.960  -1.046  -0.003  O1  KJY  11  
KJY  O2  O3   O  0  1  N  N  N  48.108  50.039  106.757   3.090   0.676  -0.021  O2  KJY  12  
KJY  H2  H1   H  0  1  N  N  N  44.201  53.074  104.550  -1.543   3.017  -1.019  H2  KJY  13  
KJY  H4  H2   H  0  1  N  N  N  44.698  54.506  105.512  -2.257   2.487   0.523  H4  KJY  14  
KJY  H3  H3   H  0  1  N  N  N  45.856  53.748  104.367  -0.817   3.533   0.522  H3  KJY  15  
KJY  H5  H4   H  0  1  N  N  N  46.934  51.616  104.924   1.352   2.630   0.000  H5  KJY  16  
KJY  H9  H5   H  0  1  N  N  N  47.938  50.672  109.844   2.316  -2.258   0.998  H9  KJY  17  
KJY  H8  H6   H  0  1  N  N  N  46.329  49.912  110.089   1.597  -2.783  -0.543  H8  KJY  18  
KJY  H7  H7   H  0  1  N  N  N  47.503  49.179  108.945   3.024  -1.719  -0.544  H7  KJY  19  
KJY  H1  H8   H  0  1  N  N  N  44.313  52.430  109.859  -0.875  -2.523   0.865  H1  KJY  20  
KJY  H   H9   H  0  1  N  N  N  43.510  54.276  107.047  -3.105   0.936   0.005  H   KJY  21  
KJY  H6  H10  H  0  1  N  N  N  48.293  49.590  107.574   3.485   0.717   0.861  H6  KJY  22  
#   #
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
KJY  C4  C3  SING  N  N   1  
KJY  C5  C3  DOUB  Y  N   2  
KJY  C5  C6  SING  Y  N   3  
KJY  C3  C1  SING  Y  N   4  
KJY  O2  C6  SING  N  N   5  
KJY  C6  C7  DOUB  Y  N   6  
KJY  C1  C2  SING  N  N   7  
KJY  C1  C   DOUB  Y  N   8  
KJY  C2  O1  DOUB  N  N   9  
KJY  C7  C   SING  Y  N  10  
KJY  C7  C8  SING  N  N  11  
KJY  C   O   SING  N  N  12  
KJY  C4  H2  SING  N  N  13  
KJY  C4  H4  SING  N  N  14  
KJY  C4  H3  SING  N  N  15  
KJY  C5  H5  SING  N  N  16  
KJY  C8  H9  SING  N  N  17  
KJY  C8  H8  SING  N  N  18  
KJY  C8  H7  SING  N  N  19  
KJY  O   H1  SING  N  N  20  
KJY  C2  H   SING  N  N  21  
KJY  O2  H6  SING  N  N  22  
#   #
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
KJY  SMILES            ACDLabs               12.01  "Cc1cc(c(c(O)c1C=O)C)O"  
KJY  InChI             InChI                 1.03   "InChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3"  
KJY  InChIKey          InChI                 1.03   XOAAGSCMGLMPKG-UHFFFAOYSA-N  
KJY  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(O)c(C)c(O)c1C=O"  
KJY  SMILES            CACTVS                3.385  "Cc1cc(O)c(C)c(O)c1C=O"  
KJY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc(c(c(c1C=O)O)C)O"  
KJY  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc(c(c(c1C=O)O)C)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
KJY  "SYSTEMATIC NAME"  ACDLabs               12.01  "2,4-dihydroxy-3,6-dimethylbenzaldehyde"  
KJY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "3,6-dimethyl-2,4-bis(oxidanyl)benzaldehyde"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KJY  "Create component"  2018-12-19  RCSB  
KJY  "Initial release"   2019-08-14  RCSB  
##
