data_H6O
#

_chem_comp.id                                   H6O
_chem_comp.name                                 "(2S)-4-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)butane-1,2-diol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H28 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-01-03
_chem_comp.pdbx_modified_date                   2022-02-04
_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                       376.450
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H6O
_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       5SCW
_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
H6O  C10   C1   C  0  1  Y  N  N  -5.422   1.477  -14.963   4.032  -0.455   0.113  C10   H6O   1  
H6O  C13   C2   C  0  1  N  N  N  -4.595  -1.261  -12.654   0.391   0.041  -0.158  C13   H6O   2  
H6O  C17   C3   C  0  1  Y  N  N  -2.298  -3.256  -15.868  -2.500   3.064   0.419  C17   H6O   3  
H6O  C20   C4   C  0  1  Y  N  N   0.095  -1.976  -16.213  -5.142   2.475  -0.160  C20   H6O   4  
H6O  C21   C5   C  0  1  Y  N  N  -0.689  -1.651  -15.123  -4.167   1.514  -0.346  C21   H6O   5  
H6O  C22   C6   C  0  1  N  N  N  -0.263  -0.602  -14.130  -4.543   0.147  -0.858  C22   H6O   6  
H6O  C24   C7   C  0  1  N  N  S   1.646  -0.588  -12.512  -5.120  -2.191  -0.195  C24   H6O   7  
H6O  C26   C8   C  0  1  N  N  N   2.810  -1.558  -12.589  -5.194  -3.172   0.977  C26   H6O   8  
H6O  C01   C9   C  0  1  N  N  N  -2.174   1.484  -16.429   4.319  -1.271  -3.082  C01   H6O   9  
H6O  C02   C10  C  0  1  N  N  N  -3.564   0.815  -16.540   4.232   0.061  -2.335  C02   H6O  10  
H6O  C03   C11  C  0  1  Y  N  N  -4.618   1.762  -16.032   4.829  -0.095  -0.960  C03   H6O  11  
H6O  N04   N1   N  0  1  Y  N  N  -4.690   2.930  -16.663   6.124   0.112  -0.764  N04   H6O  12  
H6O  C05   C12  C  0  1  Y  N  N  -5.588   3.818  -16.256   6.660  -0.021   0.439  C05   H6O  13  
H6O  N06   N2   N  0  1  N  N  N  -5.678   4.989  -16.907   8.018   0.205   0.601  N06   H6O  14  
H6O  N07   N3   N  0  1  Y  N  N  -6.423   3.616  -15.236   5.933  -0.363   1.492  N07   H6O  15  
H6O  C08   C13  C  0  1  Y  N  N  -6.346   2.473  -14.579   4.629  -0.588   1.372  C08   H6O  16  
H6O  N09   N4   N  0  1  N  N  N  -7.194   2.301  -13.550   3.871  -0.947   2.477  N09   H6O  17  
H6O  O11   O1   O  0  1  N  N  N  -5.367   0.271  -14.276   2.697  -0.670  -0.052  O11   H6O  18  
H6O  C12   C14  C  0  1  N  N  N  -4.500   0.196  -13.102   1.827   0.438   0.188  C12   H6O  19  
H6O  C14   C15  C  0  1  N  N  N  -4.061  -2.217  -13.727  -0.541   1.228   0.099  C14   H6O  20  
H6O  O15   O2   O  0  1  N  N  N  -2.658  -1.932  -13.848  -1.883   0.858  -0.224  O15   H6O  21  
H6O  C16   C16  C  0  1  Y  N  N  -1.901  -2.304  -14.958  -2.843   1.805  -0.052  C16   H6O  22  
H6O  C18   C17  C  0  1  Y  N  N  -1.501  -3.582  -16.956  -3.477   4.023   0.598  C18   H6O  23  
H6O  C19   C18  C  0  1  Y  N  N  -0.299  -2.935  -17.133  -4.797   3.729   0.309  C19   H6O  24  
H6O  C23   C19  C  0  1  N  N  N   0.352  -1.277  -12.897  -4.738  -0.804   0.324  C23   H6O  25  
H6O  O25   O3   O  0  1  N  N  N   1.874   0.461  -13.478  -6.393  -2.125  -0.841  O25   H6O  26  
H6O  O27   O4   O  0  1  N  N  N   3.047  -1.973  -11.231  -5.436  -4.490   0.481  O27   H6O  27  
H6O  H132  H1   H  0  0  N  N  N  -4.005  -1.391  -11.735   0.335  -0.244  -1.208  H132  H6O  28  
H6O  H131  H2   H  0  0  N  N  N  -5.648  -1.504  -12.451   0.086  -0.800   0.464  H131  H6O  29  
H6O  H171  H3   H  0  0  N  N  N  -3.245  -3.758  -15.734  -1.469   3.293   0.648  H171  H6O  30  
H6O  H201  H4   H  0  0  N  N  N   1.039  -1.470  -16.352  -6.173   2.247  -0.385  H201  H6O  31  
H6O  H221  H5   H  0  0  N  N  N   0.483   0.060  -14.595  -5.470   0.215  -1.427  H221  H6O  32  
H6O  H222  H6   H  0  0  N  N  N  -1.139  -0.011  -13.825  -3.749  -0.231  -1.501  H222  H6O  33  
H6O  H241  H7   H  0  0  N  N  N   1.565  -0.177  -11.495  -4.369  -2.532  -0.908  H241  H6O  34  
H6O  H261  H8   H  0  0  N  N  N   2.550  -2.423  -13.217  -4.251  -3.157   1.523  H261  H6O  35  
H6O  H262  H9   H  0  0  N  N  N   3.700  -1.060  -13.001  -6.005  -2.881   1.644  H262  H6O  36  
H6O  H012  H10  H  0  0  N  N  N  -1.403   0.793  -16.800   3.704  -2.014  -2.574  H012  H6O  37  
H6O  H011  H11  H  0  0  N  N  N  -2.161   2.405  -17.031   3.960  -1.139  -4.103  H011  H6O  38  
H6O  H013  H12  H  0  0  N  N  N  -1.969   1.731  -15.377   5.355  -1.609  -3.103  H013  H6O  39  
H6O  H021  H13  H  0  0  N  N  N  -3.769   0.568  -17.592   4.782   0.823  -2.886  H021  H6O  40  
H6O  H022  H14  H  0  0  N  N  N  -3.577  -0.106  -15.938   3.188   0.360  -2.246  H022  H6O  41  
H6O  H062  H15  H  0  0  N  N  N  -5.008   5.011  -17.649   8.562   0.457  -0.161  H062  H6O  42  
H6O  H061  H16  H  0  0  N  N  N  -6.598   5.090  -17.286   8.424   0.111   1.477  H061  H6O  43  
H6O  H092  H17  H  0  0  N  N  N  -7.770   3.113  -13.453   2.920  -1.108   2.381  H092  H6O  44  
H6O  H091  H18  H  0  0  N  N  N  -7.770   1.502  -13.723   4.293  -1.036   3.346  H091  H6O  45  
H6O  H121  H19  H  0  0  N  N  N  -3.464   0.456  -13.366   2.132   1.280  -0.434  H121  H6O  46  
H6O  H122  H20  H  0  0  N  N  N  -4.857   0.871  -12.310   1.883   0.723   1.238  H122  H6O  47  
H6O  H142  H21  H  0  0  N  N  N  -4.214  -3.262  -13.418  -0.486   1.513   1.149  H142  H6O  48  
H6O  H141  H22  H  0  0  N  N  N  -4.571  -2.039  -14.685  -0.237   2.070  -0.523  H141  H6O  49  
H6O  H181  H23  H  0  0  N  N  N  -1.821  -4.337  -17.658  -3.211   5.003   0.965  H181  H6O  50  
H6O  H191  H24  H  0  0  N  N  N   0.330  -3.172  -17.979  -5.561   4.479   0.454  H191  H6O  51  
H6O  H232  H25  H  0  0  N  N  N  -0.356  -1.214  -12.058  -3.811  -0.872   0.893  H232  H6O  52  
H6O  H231  H26  H  0  0  N  N  N   0.557  -2.333  -13.126  -5.533  -0.426   0.968  H231  H6O  53  
H6O  H251  H27  H  0  0  N  N  N   2.681   0.917  -13.267  -7.111  -1.828  -0.265  H251  H6O  54  
H6O  H271  H28  H  0  0  N  N  N   3.771  -2.588  -11.209  -5.494  -5.166   1.170  H271  H6O  55  
#   #
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
H6O  C02  C01   SING  N  N   1  
H6O  C03  C02   SING  N  N   2  
H6O  N04  C03   DOUB  Y  N   3  
H6O  C05  N04   SING  Y  N   4  
H6O  N06  C05   SING  N  N   5  
H6O  N07  C05   DOUB  Y  N   6  
H6O  C08  N07   SING  Y  N   7  
H6O  N09  C08   SING  N  N   8  
H6O  C10  C08   DOUB  Y  N   9  
H6O  O11  C10   SING  N  N  10  
H6O  C12  O11   SING  N  N  11  
H6O  C13  C12   SING  N  N  12  
H6O  C14  C13   SING  N  N  13  
H6O  O15  C14   SING  N  N  14  
H6O  C16  O15   SING  N  N  15  
H6O  C17  C16   DOUB  Y  N  16  
H6O  C18  C17   SING  Y  N  17  
H6O  C19  C18   DOUB  Y  N  18  
H6O  C20  C19   SING  Y  N  19  
H6O  C21  C20   DOUB  Y  N  20  
H6O  C22  C21   SING  N  N  21  
H6O  C23  C22   SING  N  N  22  
H6O  C24  C23   SING  N  N  23  
H6O  O25  C24   SING  N  N  24  
H6O  C26  C24   SING  N  N  25  
H6O  O27  C26   SING  N  N  26  
H6O  C03  C10   SING  Y  N  27  
H6O  C16  C21   SING  Y  N  28  
H6O  C13  H132  SING  N  N  29  
H6O  C13  H131  SING  N  N  30  
H6O  C17  H171  SING  N  N  31  
H6O  C20  H201  SING  N  N  32  
H6O  C22  H221  SING  N  N  33  
H6O  C22  H222  SING  N  N  34  
H6O  C24  H241  SING  N  N  35  
H6O  C26  H261  SING  N  N  36  
H6O  C26  H262  SING  N  N  37  
H6O  C01  H012  SING  N  N  38  
H6O  C01  H011  SING  N  N  39  
H6O  C01  H013  SING  N  N  40  
H6O  C02  H021  SING  N  N  41  
H6O  C02  H022  SING  N  N  42  
H6O  N06  H062  SING  N  N  43  
H6O  N06  H061  SING  N  N  44  
H6O  N09  H092  SING  N  N  45  
H6O  N09  H091  SING  N  N  46  
H6O  C12  H121  SING  N  N  47  
H6O  C12  H122  SING  N  N  48  
H6O  C14  H142  SING  N  N  49  
H6O  C14  H141  SING  N  N  50  
H6O  C18  H181  SING  N  N  51  
H6O  C19  H191  SING  N  N  52  
H6O  C23  H232  SING  N  N  53  
H6O  C23  H231  SING  N  N  54  
H6O  O25  H251  SING  N  N  55  
H6O  O27  H271  SING  N  N  56  
#   #
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
H6O  SMILES            ACDLabs               12.01  "CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(O)CO"  
H6O  InChI             InChI                 1.03   "InChI=1S/C19H28N4O4/c1-2-15-17(18(20)23-19(21)22-15)27-11-5-10-26-16-7-4-3-6-13(16)8-9-14(25)12-24/h3-4,6-7,14,24-25H,2,5,8-12H2,1H3,(H4,20,21,22,23)/t14-/m0/s1"  
H6O  InChIKey          InChI                 1.03   OLZJTRCFEVMRFD-AWEZNQCLSA-N  
H6O  SMILES_CANONICAL  CACTVS                3.385  "CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[C@H](O)CO"  
H6O  SMILES            CACTVS                3.385  "CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[CH](O)CO"  
H6O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC[C@@H](CO)O"  
H6O  SMILES            "OpenEye OEToolkits"  2.0.7  "CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(CO)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
H6O  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S)-4-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)butane-1,2-diol"  
H6O  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-4-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]butane-1,2-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
H6O  "Create component"  2022-01-03  RCSB  
H6O  "Initial release"   2022-02-09  RCSB  
##
