data_X1Y
#

_chem_comp.id                                   X1Y
_chem_comp.name                                 "(2R,4R)-1-cyclohexylhexahydropyrimidine-2,4-diol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H20 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-23
_chem_comp.pdbx_modified_date                   2020-12-04
_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                       200.278
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    X1Y
_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       7KS5
_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
X1Y  N1   N1   N  0  1  N  N  N  -22.777  3.324  28.739  -0.236  -0.008   0.490  N1   X1Y   1  
X1Y  C4   C1   C  0  1  N  N  N  -23.565  2.606  29.516   1.199   0.277   0.359  C4   X1Y   2  
X1Y  C5   C2   C  0  1  N  N  N  -23.056  2.510  31.007   2.000  -0.774   1.130  C5   X1Y   3  
X1Y  C6   C3   C  0  1  N  N  N  -24.051  1.761  31.894   3.495  -0.477   0.993  C6   X1Y   4  
X1Y  C7   C4   C  0  1  N  N  N  -25.509  2.320  31.792   3.889  -0.518  -0.485  C7   X1Y   5  
X1Y  C8   C5   C  0  1  N  N  N  -25.996  2.476  30.308   3.088   0.533  -1.256  C8   X1Y   6  
X1Y  C10  C6   C  0  1  N  N  R  -21.352  3.303  28.981  -1.044   1.092  -0.054  C10  X1Y   7  
X1Y  C1   C7   C  0  1  N  N  R  -21.116  4.461  26.915  -2.899  -0.411  -0.457  C1   X1Y   8  
X1Y  C2   C8   C  0  1  N  N  N  -22.301  3.828  26.398  -2.066  -1.579   0.077  C2   X1Y   9  
X1Y  C3   C9   C  0  1  N  N  N  -23.301  3.579  27.470  -0.581  -1.283  -0.154  C3   X1Y  10  
X1Y  C9   C10  C  0  1  N  N  N  -24.986  3.246  29.459   1.593   0.236  -1.119  C9   X1Y  11  
X1Y  N2   N2   N  0  1  N  N  N  -20.493  3.598  27.799  -2.467   0.831   0.199  N2   X1Y  12  
X1Y  O1   O1   O  0  1  N  N  N  -21.516  5.704  27.638  -4.281  -0.643  -0.176  O1   X1Y  13  
X1Y  O2   O2   O  0  1  N  N  N  -21.010  4.234  29.967  -0.665   2.317   0.577  O2   X1Y  14  
X1Y  H2   H2   H  0  1  N  N  N  -23.653  1.577  29.136   1.411   1.266   0.765  H2   X1Y  15  
X1Y  H3   H3   H  0  1  N  N  N  -22.093  1.978  31.022   1.719  -0.745   2.182  H3   X1Y  16  
X1Y  H4   H4   H  0  1  N  N  N  -22.919  3.527  31.404   1.787  -1.763   0.724  H4   X1Y  17  
X1Y  H5   H5   H  0  1  N  N  N  -24.060  0.703  31.593   3.707   0.512   1.399  H5   X1Y  18  
X1Y  H6   H6   H  0  1  N  N  N  -23.718  1.842  32.939   4.066  -1.226   1.542  H6   X1Y  19  
X1Y  H7   H7   H  0  1  N  N  N  -25.543  3.306  32.279   4.954  -0.306  -0.582  H7   X1Y  20  
X1Y  H8   H8   H  0  1  N  N  N  -26.188  1.630  32.314   3.677  -1.507  -0.891  H8   X1Y  21  
X1Y  H9   H9   H  0  1  N  N  N  -26.953  3.018  30.302   3.301   1.522  -0.850  H9   X1Y  22  
X1Y  H10  H10  H  0  1  N  N  N  -26.138  1.476  29.873   3.369   0.504  -2.309  H10  X1Y  23  
X1Y  H11  H11  H  0  1  N  N  N  -21.084  2.298  29.340  -0.874   1.169  -1.128  H11  X1Y  24  
X1Y  H12  H12  H  0  1  N  N  N  -20.441  4.726  26.088  -2.756  -0.323  -1.534  H12  X1Y  25  
X1Y  H13  H13  H  0  1  N  N  N  -22.750  4.481  25.635  -2.251  -1.701   1.145  H13  X1Y  26  
X1Y  H14  H14  H  0  1  N  N  N  -22.022  2.868  25.940  -2.342  -2.494  -0.448  H14  X1Y  27  
X1Y  H15  H15  H  0  1  N  N  N  -23.947  4.467  27.543  -0.386  -1.215  -1.224  H15  X1Y  28  
X1Y  H16  H16  H  0  1  N  N  N  -23.906  2.709  27.173   0.021  -2.083   0.276  H16  X1Y  29  
X1Y  H17  H17  H  0  1  N  N  N  -24.925  4.280  29.830   1.381  -0.753  -1.525  H17  X1Y  30  
X1Y  H18  H18  H  0  1  N  N  N  -25.331  3.251  28.415   1.022   0.985  -1.668  H18  X1Y  31  
X1Y  H19  H19  H  0  1  N  N  N  -20.288  2.741  27.325  -3.035   1.612  -0.094  H19  X1Y  32  
X1Y  H21  H21  H  0  1  N  N  N  -20.742  6.132  27.985  -4.869   0.061  -0.484  H21  X1Y  33  
X1Y  H22  H22  H  0  1  N  N  N  -21.537  4.082  30.743  -1.158   3.088   0.266  H22  X1Y  34  
#   #
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
X1Y  C2   C1   SING  N  N   1  
X1Y  C2   C3   SING  N  N   2  
X1Y  C1   O1   SING  N  N   3  
X1Y  C1   N2   SING  N  N   4  
X1Y  C3   N1   SING  N  N   5  
X1Y  N2   C10  SING  N  N   6  
X1Y  N1   C10  SING  N  N   7  
X1Y  N1   C4   SING  N  N   8  
X1Y  C10  O2   SING  N  N   9  
X1Y  C9   C4   SING  N  N  10  
X1Y  C9   C8   SING  N  N  11  
X1Y  C4   C5   SING  N  N  12  
X1Y  C8   C7   SING  N  N  13  
X1Y  C5   C6   SING  N  N  14  
X1Y  C7   C6   SING  N  N  15  
X1Y  C4   H2   SING  N  N  16  
X1Y  C5   H3   SING  N  N  17  
X1Y  C5   H4   SING  N  N  18  
X1Y  C6   H5   SING  N  N  19  
X1Y  C6   H6   SING  N  N  20  
X1Y  C7   H7   SING  N  N  21  
X1Y  C7   H8   SING  N  N  22  
X1Y  C8   H9   SING  N  N  23  
X1Y  C8   H10  SING  N  N  24  
X1Y  C10  H11  SING  N  N  25  
X1Y  C1   H12  SING  N  N  26  
X1Y  C2   H13  SING  N  N  27  
X1Y  C2   H14  SING  N  N  28  
X1Y  C3   H15  SING  N  N  29  
X1Y  C3   H16  SING  N  N  30  
X1Y  C9   H17  SING  N  N  31  
X1Y  C9   H18  SING  N  N  32  
X1Y  N2   H19  SING  N  N  33  
X1Y  O1   H21  SING  N  N  34  
X1Y  O2   H22  SING  N  N  35  
#   #
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
X1Y  SMILES            ACDLabs               12.01  "N1(C(O)NC(O)CC1)C2CCCCC2"  
X1Y  InChI             InChI                 1.03   "InChI=1S/C10H20N2O2/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h8-11,13-14H,1-7H2/t9-,10-/m1/s1"  
X1Y  InChIKey          InChI                 1.03   QJXOGSBPPLHAFK-NXEZZACHSA-N  
X1Y  SMILES_CANONICAL  CACTVS                3.385  "O[C@@H]1CCN(C2CCCCC2)[C@H](O)N1"  
X1Y  SMILES            CACTVS                3.385  "O[CH]1CCN(C2CCCCC2)[CH](O)N1"  
X1Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1CCC(CC1)N2CC[C@H](N[C@H]2O)O"  
X1Y  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CCC(CC1)N2CCC(NC2O)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
X1Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R,4R)-1-cyclohexylhexahydropyrimidine-2,4-diol"  
X1Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R},4~{R})-1-cyclohexyl-1,3-diazinane-2,4-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
X1Y  "Create component"  2020-11-23  RCSB  
X1Y  "Initial release"   2020-12-09  RCSB  
##
