data_XX6
#

_chem_comp.id                                   XX6
_chem_comp.name                                 "2-{[(2R)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H23 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(R)-DIHYDROXY-PHENANTHRENOLOL"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2007-06-19
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       341.401
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XX6
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       "Corina V3.40"
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_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
XX6  O4    O4    O  0  1  N  N  N  28.386  57.822  86.411   7.304  -0.820  -0.034  O4    XX6   1  
XX6  C19   C19   C  0  1  N  N  N  29.101  58.504  87.374   6.875   0.194   0.877  C19   XX6   2  
XX6  C18   C18   C  0  1  N  N  N  28.164  58.872  88.499   5.611   0.864   0.336  C18   XX6   3  
XX6  C20   C20   C  0  1  N  N  N  28.624  60.293  88.763   5.876   1.386  -1.078  C20   XX6   4  
XX6  O3    O3    O  0  1  N  N  N  27.650  61.107  89.386   6.350   0.317  -1.899  O3    XX6   5  
XX6  N     N     N  0  1  N  N  N  28.340  58.127  89.790   4.515  -0.114   0.299  N     XX6   6  
XX6  C17   C17   C  0  1  N  N  N  27.629  56.831  90.145   3.210   0.556   0.370  C17   XX6   7  
XX6  C16   C16   C  0  1  N  N  R  26.163  56.771  89.810   2.096  -0.493   0.330  C16   XX6   8  
XX6  O2    O2    O  0  1  N  N  N  26.097  56.297  88.468   2.167  -1.308   1.501  O2    XX6   9  
XX6  C15   C15   C  0  1  N  N  N  25.475  55.778  90.716   0.737   0.208   0.277  C15   XX6  10  
XX6  O1    O1    O  0  1  N  N  N  24.164  55.514  90.258  -0.296  -0.767   0.122  O1    XX6  11  
XX6  C10   C10   C  0  1  Y  N  N  23.407  54.653  90.970  -1.572  -0.308   0.058  C10   XX6  12  
XX6  C5    C5    C  0  1  Y  N  N  22.196  54.270  90.381  -2.675  -1.254  -0.100  C5    XX6  13  
XX6  C6    C6    C  0  1  Y  N  N  21.883  54.738  89.089  -2.443  -2.632  -0.188  C6    XX6  14  
XX6  C1    C1    C  0  1  Y  N  N  20.737  54.343  88.445  -3.497  -3.487  -0.335  C1    XX6  15  
XX6  C2    C2    C  0  1  Y  N  N  19.899  53.451  89.088  -4.800  -3.008  -0.400  C2    XX6  16  
XX6  C3    C3    C  0  1  Y  N  N  20.174  52.965  90.367  -5.058  -1.669  -0.318  C3    XX6  17  
XX6  C4    C4    C  0  1  Y  N  N  21.361  53.355  91.013  -4.000  -0.770  -0.166  C4    XX6  18  
XX6  C7    C7    C  0  1  Y  N  N  21.675  52.910  92.301  -4.230   0.675  -0.074  C7    XX6  19  
XX6  C11   C11   C  0  1  Y  N  N  20.821  51.998  92.972  -5.522   1.205  -0.135  C11   XX6  20  
XX6  C12   C12   C  0  1  Y  N  N  21.193  51.567  94.246  -5.706   2.555  -0.047  C12   XX6  21  
XX6  C13   C13   C  0  1  Y  N  N  22.360  51.987  94.868  -4.621   3.411   0.103  C13   XX6  22  
XX6  C14   C14   C  0  1  Y  N  N  23.193  52.872  94.198  -3.349   2.925   0.166  C14   XX6  23  
XX6  C8    C8    C  0  1  Y  N  N  22.868  53.323  92.909  -3.125   1.542   0.079  C8    XX6  24  
XX6  C9    C9    C  0  1  Y  N  N  23.730  54.215  92.249  -1.813   1.022   0.146  C9    XX6  25  
XX6  H4    H4    H  0  1  N  N  N  27.503  57.665  86.724   8.102  -1.288   0.246  H4    XX6  26  
XX6  H191  1H19  H  0  0  N  N  N  29.910  57.866  87.758   6.661  -0.255   1.847  H191  XX6  27  
XX6  H192  2H19  H  0  0  N  N  N  29.542  59.413  86.940   7.663   0.940   0.988  H192  XX6  28  
XX6  H18   H18   H  0  1  N  N  N  27.121  58.675  88.210   5.334   1.696   0.984  H18   XX6  29  
XX6  H201  1H20  H  0  0  N  N  N  29.502  60.248  89.424   4.952   1.784  -1.497  H201  XX6  30  
XX6  H202  2H20  H  0  0  N  N  N  28.842  60.746  87.785   6.627   2.175  -1.039  H202  XX6  31  
XX6  H     H     H  0  1  N  N  N  29.313  57.899  89.820   4.613  -0.794   1.038  H     XX6  32  
XX6  H3    H3    H  0  1  N  N  N  27.914  61.290  90.280   6.539   0.576  -2.811  H3    XX6  33  
XX6  H171  1H17  H  0  0  N  N  N  28.126  56.021  89.590   3.141   1.123   1.298  H171  XX6  34  
XX6  H172  2H17  H  0  0  N  N  N  27.691  56.744  91.240   3.102   1.232  -0.478  H172  XX6  35  
XX6  H16   H16   H  0  1  N  N  N  25.677  57.750  89.933   2.217  -1.118  -0.555  H16   XX6  36  
XX6  H2    H2    H  0  1  N  N  N  26.082  57.036  87.871   2.067  -0.817   2.329  H2    XX6  37  
XX6  H151  1H15  H  0  0  N  N  N  26.049  54.840  90.724   0.578   0.762   1.202  H151  XX6  38  
XX6  H152  2H15  H  0  0  N  N  N  25.419  56.201  91.730   0.716   0.897  -0.567  H152  XX6  39  
XX6  H9    H9    H  0  1  N  N  N  24.634  54.557  92.731  -0.982   1.702   0.267  H9    XX6  40  
XX6  H6    H6    H  0  1  N  N  N  22.558  55.421  88.596  -1.435  -3.016  -0.139  H6    XX6  41  
XX6  H1    H1    H  0  1  N  N  N  20.496  54.719  87.462  -3.315  -4.549  -0.403  H1    XX6  42  
XX6  HA    HA    H  0  1  N  N  N  19.003  53.120  88.584  -5.618  -3.703  -0.517  HA    XX6  43  
XX6  HB    HB    H  0  1  N  N  N  19.482  52.296  90.856  -6.074  -1.308  -0.370  HB    XX6  44  
XX6  H11   H11   H  0  1  N  N  N  19.910  51.647  92.511  -6.371   0.549  -0.252  H11   XX6  45  
XX6  H12   H12   H  0  1  N  N  N  20.546  50.878  94.769  -6.705   2.962  -0.095  H12   XX6  46  
XX6  H13   H13   H  0  1  N  N  N  22.615  51.632  95.855  -4.788   4.476   0.170  H13   XX6  47  
XX6  H14   H14   H  0  1  N  N  N  24.100  53.217  94.673  -2.516   3.602   0.282  H14   XX6  48  
#   #
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
XX6  O4   C19   SING  N  N   1  
XX6  O4   H4    SING  N  N   2  
XX6  C19  C18   SING  N  N   3  
XX6  C19  H191  SING  N  N   4  
XX6  C19  H192  SING  N  N   5  
XX6  C18  C20   SING  N  N   6  
XX6  C18  N     SING  N  N   7  
XX6  C18  H18   SING  N  N   8  
XX6  C20  O3    SING  N  N   9  
XX6  C20  H201  SING  N  N  10  
XX6  C20  H202  SING  N  N  11  
XX6  O3   H3    SING  N  N  12  
XX6  N    C17   SING  N  N  13  
XX6  N    H     SING  N  N  14  
XX6  C17  C16   SING  N  N  15  
XX6  C17  H171  SING  N  N  16  
XX6  C17  H172  SING  N  N  17  
XX6  C16  O2    SING  N  N  18  
XX6  C16  C15   SING  N  N  19  
XX6  C16  H16   SING  N  N  20  
XX6  O2   H2    SING  N  N  21  
XX6  C15  O1    SING  N  N  22  
XX6  C15  H151  SING  N  N  23  
XX6  C15  H152  SING  N  N  24  
XX6  O1   C10   SING  N  N  25  
XX6  C10  C5    SING  Y  N  26  
XX6  C10  C9    DOUB  Y  N  27  
XX6  C5   C6    SING  Y  N  28  
XX6  C5   C4    DOUB  Y  N  29  
XX6  C6   C1    DOUB  Y  N  30  
XX6  C6   H6    SING  N  N  31  
XX6  C1   C2    SING  Y  N  32  
XX6  C1   H1    SING  N  N  33  
XX6  C2   C3    DOUB  Y  N  34  
XX6  C2   HA    SING  N  N  35  
XX6  C3   C4    SING  Y  N  36  
XX6  C3   HB    SING  N  N  37  
XX6  C4   C7    SING  Y  N  38  
XX6  C7   C11   SING  Y  N  39  
XX6  C7   C8    DOUB  Y  N  40  
XX6  C11  H11   SING  N  N  41  
XX6  C11  C12   DOUB  Y  N  42  
XX6  C12  H12   SING  N  N  43  
XX6  C12  C13   SING  Y  N  44  
XX6  C13  H13   SING  N  N  45  
XX6  C13  C14   DOUB  Y  N  46  
XX6  C14  H14   SING  N  N  47  
XX6  C14  C8    SING  Y  N  48  
XX6  C8   C9    SING  Y  N  49  
XX6  C9   H9    SING  N  N  50  
#   #
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
XX6  SMILES            ACDLabs               10.04  "OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO"  
XX6  SMILES_CANONICAL  CACTVS                3.341  "OCC(CO)NC[C@@H](O)COc1cc2ccccc2c3ccccc13"  
XX6  SMILES            CACTVS                3.341  "OCC(CO)NC[CH](O)COc1cc2ccccc2c3ccccc13"  
XX6  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc2c(c1)cc(c3c2cccc3)OC[C@@H](CNC(CO)CO)O"  
XX6  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc2c(c1)cc(c3c2cccc3)OCC(CNC(CO)CO)O"  
XX6  InChI             InChI                 1.03   "InChI=1S/C20H23NO4/c22-11-15(12-23)21-10-16(24)13-25-20-9-14-5-1-2-6-17(14)18-7-3-4-8-19(18)20/h1-9,15-16,21-24H,10-13H2/t16-/m1/s1"  
XX6  InChIKey          InChI                 1.03   WXMOCMHFWHZBSU-MRXNPFEDSA-N  
#   #
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
XX6  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-{[(2R)-2-hydroxy-3-(phenanthren-9-yloxy)propyl]amino}propane-1,3-diol"  
XX6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[[(2R)-2-hydroxy-3-phenanthren-9-yloxy-propyl]amino]propane-1,3-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
XX6  "Create component"   2007-06-19  RCSB  
XX6  "Modify descriptor"  2011-06-04  RCSB  
XX6  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     XX6
_pdbx_chem_comp_synonyms.name        "(R)-DIHYDROXY-PHENANTHRENOLOL"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
