data_DKO
#

_chem_comp.id                                   DKO
_chem_comp.name                                 "octane-1,1-diol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H18 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-07
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       146.227
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DKO
_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       6KHM
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
DKO  C4   C1   C  0  1  N  N  N  -24.775  -58.716  21.216   3.279  -0.045  -0.322  C4   DKO   1  
DKO  C5   C2   C  0  1  N  N  N  -25.473  -59.917  20.427   1.991   0.640   0.140  C5   DKO   2  
DKO  C6   C3   C  0  1  N  N  N  -26.344  -60.998  21.117   0.785  -0.193  -0.298  C6   DKO   3  
DKO  C7   C4   C  0  1  N  N  N  -25.835  -62.424  21.342  -0.503   0.491   0.164  C7   DKO   4  
DKO  C8   C5   C  0  1  N  N  N  -26.110  -63.189  20.075  -1.709  -0.342  -0.274  C8   DKO   5  
DKO  C9   C6   C  0  1  N  N  N  -25.925  -64.707  20.093  -2.997   0.343   0.188  C9   DKO   6  
DKO  C10  C7   C  0  1  N  N  N  -27.180  -65.373  19.465  -4.203  -0.490  -0.250  C10  DKO   7  
DKO  C11  C8   C  0  1  N  N  N  -27.288  -65.281  17.955  -5.491   0.194   0.212  C11  DKO   8  
DKO  O4   O1   O  0  1  N  N  N  -23.417  -58.905  20.853   4.398   0.789  -0.016  O4   DKO   9  
DKO  O3   O2   O  0  1  N  N  N  -24.876  -59.341  22.485   3.421  -1.298   0.350  O3   DKO  10  
DKO  H1   H1   H  0  1  N  N  N  -24.659  -60.461  19.925   1.996   0.727   1.227  H1   DKO  11  
DKO  H2   H2   H  0  1  N  N  N  -26.120  -59.446  19.672   1.928   1.633  -0.304  H2   DKO  12  
DKO  H3   H3   H  0  1  N  N  N  -26.599  -60.601  22.111   0.780  -0.281  -1.385  H3   DKO  13  
DKO  H4   H4   H  0  1  N  N  N  -27.259  -61.089  20.513   0.849  -1.186   0.146  H4   DKO  14  
DKO  H5   H5   H  0  1  N  N  N  -26.366  -62.887  22.187  -0.498   0.579   1.251  H5   DKO  15  
DKO  H6   H6   H  0  1  N  N  N  -24.755  -62.412  21.550  -0.566   1.485  -0.280  H6   DKO  16  
DKO  H7   H7   H  0  1  N  N  N  -25.440  -62.788  19.300  -1.714  -0.429  -1.361  H7   DKO  17  
DKO  H8   H8   H  0  1  N  N  N  -27.155  -62.991  19.795  -1.645  -1.335   0.170  H8   DKO  18  
DKO  H9   H9   H  0  1  N  N  N  -25.804  -65.052  21.130  -2.991   0.430   1.275  H9   DKO  19  
DKO  H10  H10  H  0  1  N  N  N  -25.032  -64.977  19.510  -3.060   1.336  -0.256  H10  DKO  20  
DKO  H11  H11  H  0  1  N  N  N  -28.070  -64.892  19.897  -4.208  -0.578  -1.337  H11  DKO  21  
DKO  H12  H12  H  0  1  N  N  N  -27.170  -66.438  19.739  -4.139  -1.484   0.194  H12  DKO  22  
DKO  H13  H13  H  0  1  N  N  N  -28.208  -65.783  17.621  -6.350  -0.400  -0.100  H13  DKO  23  
DKO  H14  H14  H  0  1  N  N  N  -27.317  -64.224  17.653  -5.485   0.282   1.299  H14  DKO  24  
DKO  H15  H15  H  0  1  N  N  N  -26.417  -65.770  17.495  -5.554   1.187  -0.232  H15  DKO  25  
DKO  H16  H16  H  0  1  N  N  N  -22.882  -58.238  21.267   5.250   0.418  -0.282  H16  DKO  26  
DKO  H17  H17  H  0  1  N  N  N  -24.501  -58.774  23.149   3.466  -1.224   1.313  H17  DKO  27  
DKO  H18  H18  H  0  1  N  N  N  -25.232  -57.726  21.072   3.235  -0.212  -1.398  H18  DKO  28  
#   #
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
DKO  C11  C10  SING  N  N   1  
DKO  C10  C9   SING  N  N   2  
DKO  C8   C9   SING  N  N   3  
DKO  C8   C7   SING  N  N   4  
DKO  C5   C6   SING  N  N   5  
DKO  C5   C4   SING  N  N   6  
DKO  O4   C4   SING  N  N   7  
DKO  C6   C7   SING  N  N   8  
DKO  C4   O3   SING  N  N   9  
DKO  C5   H1   SING  N  N  10  
DKO  C5   H2   SING  N  N  11  
DKO  C6   H3   SING  N  N  12  
DKO  C6   H4   SING  N  N  13  
DKO  C7   H5   SING  N  N  14  
DKO  C7   H6   SING  N  N  15  
DKO  C8   H7   SING  N  N  16  
DKO  C8   H8   SING  N  N  17  
DKO  C9   H9   SING  N  N  18  
DKO  C9   H10  SING  N  N  19  
DKO  C10  H11  SING  N  N  20  
DKO  C10  H12  SING  N  N  21  
DKO  C11  H13  SING  N  N  22  
DKO  C11  H14  SING  N  N  23  
DKO  C11  H15  SING  N  N  24  
DKO  O4   H16  SING  N  N  25  
DKO  O3   H17  SING  N  N  26  
DKO  C4   H18  SING  N  N  27  
#   #
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
DKO  InChI             InChI                 1.03   "InChI=1S/C8H18O2/c1-2-3-4-5-6-7-8(9)10/h8-10H,2-7H2,1H3"  
DKO  InChIKey          InChI                 1.03   QYPUTBKHHRIDGS-UHFFFAOYSA-N  
DKO  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCC(O)O"  
DKO  SMILES            CACTVS                3.385  "CCCCCCCC(O)O"  
DKO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCCC(O)O"  
DKO  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCCC(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          DKO
_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       "octane-1,1-diol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DKO  "Create component"  2019-08-07  PDBJ  
DKO  "Initial release"   2020-07-22  RCSB  
##
