data_D5O
#

_chem_comp.id                                   D5O
_chem_comp.name                                 "3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H18 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-03
_chem_comp.pdbx_modified_date                   2020-04-03
_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                       274.312
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    D5O
_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       6KCT
_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
D5O  C1   C1   C  0  1  Y  N  N  10.283  10.364   -7.620   3.197   0.827   0.447  C1   D5O   1  
D5O  C10  C2   C  0  1  N  N  N   8.255  15.043   -5.125  -2.034   0.069  -1.607  C10  D5O   2  
D5O  C11  C3   C  0  1  N  N  N   7.345  14.692   -3.957  -2.973   0.162  -0.402  C11  D5O   3  
D5O  C12  C4   C  0  1  N  N  N   4.975  14.085   -3.355  -3.650  -0.922   1.744  C12  D5O   4  
D5O  C13  C5   C  0  1  N  N  N   4.897  15.297   -2.436  -5.102  -0.964   1.265  C13  D5O   5  
D5O  C14  C6   C  0  1  N  N  N   6.277  15.644   -1.892  -5.363   0.214   0.324  C14  D5O   6  
D5O  C15  C7   C  0  1  N  N  N   7.251  15.900   -3.034  -4.425   0.120  -0.882  C15  D5O   7  
D5O  C17  C8   C  0  1  N  N  N   5.962  14.336   -4.490  -2.712  -1.016   0.539  C17  D5O   8  
D5O  C2   C9   C  0  1  Y  N  N  10.233  10.246   -9.002   4.091  -0.230   0.491  C2   D5O   9  
D5O  C3   C10  C  0  1  Y  N  N   9.692  11.268   -9.771   3.703  -1.503   0.083  C3   D5O  10  
D5O  C4   C11  C  0  1  Y  N  N   9.196  12.411   -9.156   2.416  -1.742  -0.375  C4   D5O  11  
D5O  C5   C12  C  0  1  Y  N  N   9.247  12.525   -7.774   1.505  -0.697  -0.426  C5   D5O  12  
D5O  C6   C13  C  0  1  N  N  N   8.759  13.661   -7.146   0.123  -0.863  -0.892  C6   D5O  13  
D5O  C7   C14  C  0  1  N  N  N   8.796  13.786   -5.761  -0.609   0.233  -1.148  C7   D5O  14  
D5O  C8   C15  C  0  1  N  N  N   9.825  11.655   -5.533   0.886   1.659  -0.102  C8   D5O  15  
D5O  C9   C16  C  0  1  Y  N  N   9.786  11.504   -7.009   1.899   0.603  -0.014  C9   D5O  16  
D5O  O1   O1   O  0  1  N  N  N  10.810   9.362   -6.867   3.578   2.064   0.853  O1   D5O  17  
D5O  O2   O2   O  0  1  N  N  N   9.651  11.145  -11.126   4.597  -2.523   0.132  O2   D5O  18  
D5O  O3   O3   O  0  1  N  N  N   9.326  12.797   -4.971  -0.107   1.476  -1.008  O3   D5O  19  
D5O  O4   O4   O  0  1  N  N  N  10.305  10.752   -4.816   0.936   2.654   0.597  O4   D5O  20  
D5O  H1   H1   H  0  1  N  N  N   9.093  15.656   -4.761  -2.153  -0.904  -2.085  H1   D5O  21  
D5O  H2   H2   H  0  1  N  N  N   7.683  15.611   -5.873  -2.280   0.856  -2.320  H2   D5O  22  
D5O  H3   H3   H  0  1  N  N  N   7.762  13.836   -3.406  -2.792   1.097   0.128  H3   D5O  23  
D5O  H4   H4   H  0  1  N  N  N   3.979  13.888   -3.779  -3.469   0.013   2.274  H4   D5O  24  
D5O  H5   H5   H  0  1  N  N  N   5.306  13.211   -2.774  -3.464  -1.762   2.415  H5   D5O  25  
D5O  H6   H6   H  0  1  N  N  N   4.504  16.155   -3.001  -5.283  -1.900   0.735  H6   D5O  26  
D5O  H7   H7   H  0  1  N  N  N   4.223  15.072   -1.596  -5.771  -0.898   2.123  H7   D5O  27  
D5O  H8   H8   H  0  1  N  N  N   6.647  14.807   -1.282  -6.397   0.184  -0.018  H8   D5O  28  
D5O  H9   H9   H  0  1  N  N  N   6.204  16.548   -1.269  -5.182   1.149   0.853  H9   D5O  29  
D5O  H10  H10  H  0  1  N  N  N   8.246  16.111   -2.616  -4.610   0.959  -1.552  H10  D5O  30  
D5O  H11  H11  H  0  1  N  N  N   6.905  16.769   -3.613  -4.606  -0.815  -1.411  H11  D5O  31  
D5O  H12  H12  H  0  1  N  N  N   5.592  15.167   -5.108  -2.893  -1.951   0.009  H12  D5O  32  
D5O  H13  H13  H  0  1  N  N  N   6.039  13.427   -5.105  -1.678  -0.986   0.881  H13  D5O  33  
D5O  H14  H14  H  0  1  N  N  N  10.616   9.357   -9.481   5.097  -0.066   0.846  H14  D5O  34  
D5O  H15  H15  H  0  1  N  N  N   8.773  13.207   -9.751   2.125  -2.733  -0.690  H15  D5O  35  
D5O  H16  H16  H  0  1  N  N  N   8.344  14.461   -7.741  -0.298  -1.849  -1.026  H16  D5O  36  
D5O  H17  H17  H  0  1  N  N  N  10.766   9.599   -5.948   3.429   2.233   1.793  H17  D5O  37  
D5O  H18  H18  H  0  1  N  N  N  10.027  10.311  -11.380   5.115  -2.633  -0.677  H18  D5O  38  
#   #
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
D5O  O2   C3   SING  N  N   1  
D5O  C3   C4   SING  Y  N   2  
D5O  C3   C2   DOUB  Y  N   3  
D5O  C4   C5   DOUB  Y  N   4  
D5O  C2   C1   SING  Y  N   5  
D5O  C5   C6   SING  N  N   6  
D5O  C5   C9   SING  Y  N   7  
D5O  C1   C9   DOUB  Y  N   8  
D5O  C1   O1   SING  N  N   9  
D5O  C6   C7   DOUB  N  N  10  
D5O  C9   C8   SING  N  N  11  
D5O  C7   C10  SING  N  N  12  
D5O  C7   O3   SING  N  N  13  
D5O  C8   O3   SING  N  N  14  
D5O  C8   O4   DOUB  N  N  15  
D5O  C10  C11  SING  N  N  16  
D5O  C17  C11  SING  N  N  17  
D5O  C17  C12  SING  N  N  18  
D5O  C11  C15  SING  N  N  19  
D5O  C12  C13  SING  N  N  20  
D5O  C15  C14  SING  N  N  21  
D5O  C13  C14  SING  N  N  22  
D5O  C10  H1   SING  N  N  23  
D5O  C10  H2   SING  N  N  24  
D5O  C11  H3   SING  N  N  25  
D5O  C12  H4   SING  N  N  26  
D5O  C12  H5   SING  N  N  27  
D5O  C13  H6   SING  N  N  28  
D5O  C13  H7   SING  N  N  29  
D5O  C14  H8   SING  N  N  30  
D5O  C14  H9   SING  N  N  31  
D5O  C15  H10  SING  N  N  32  
D5O  C15  H11  SING  N  N  33  
D5O  C17  H12  SING  N  N  34  
D5O  C17  H13  SING  N  N  35  
D5O  C2   H14  SING  N  N  36  
D5O  C4   H15  SING  N  N  37  
D5O  C6   H16  SING  N  N  38  
D5O  O1   H17  SING  N  N  39  
D5O  O2   H18  SING  N  N  40  
#   #
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
D5O  InChI             InChI                 1.03   "InChI=1S/C16H18O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7-10,17-18H,1-6H2"  
D5O  InChIKey          InChI                 1.03   ZYQPLLMXINVPHW-UHFFFAOYSA-N  
D5O  SMILES_CANONICAL  CACTVS                3.385  "Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3"  
D5O  SMILES            CACTVS                3.385  "Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3"  
D5O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(cc(c2c1C=C(OC2=O)CC3CCCCC3)O)O"  
D5O  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(cc(c2c1C=C(OC2=O)CC3CCCCC3)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          D5O
_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       "3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
D5O  "Create component"  2019-07-03  PDBJ  
D5O  "Initial release"   2020-04-08  RCSB  
##
