data_XX7
# 
_chem_comp.id                                    XX7 
_chem_comp.name                                  2-{[(2S)-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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                     XX7 
_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 
XX7 O4   O4   O 0 1 N N N 27.745 61.321 89.491 6.442  -0.190 -1.836 O4   XX7 1  
XX7 C19  C19  C 0 1 N N N 28.805 60.650 88.763 5.931  -1.314 -1.117 C19  XX7 2  
XX7 C18  C18  C 0 1 N N N 28.329 59.276 88.287 5.604  -0.896 0.318  C18  XX7 3  
XX7 C20  C20  C 0 1 N N N 29.128 58.780 87.091 6.843  -0.272 0.962  C20  XX7 4  
XX7 O3   O3   O 0 1 N N N 28.646 57.506 86.648 7.312  0.804  0.148  O3   XX7 5  
XX7 N    N    N 0 1 N N N 28.412 58.289 89.399 4.511  0.086  0.305  N    XX7 6  
XX7 C17  C17  C 0 1 N N N 27.277 57.322 89.426 3.203  -0.582 0.268  C17  XX7 7  
XX7 O2   O2   O 0 1 N N N 28.492 55.227 89.655 2.185  1.275  1.434  O2   XX7 8  
XX7 C15  C15  C 0 1 N N N 26.369 55.431 90.768 0.731  -0.224 0.217  C15  XX7 9  
XX7 O1   O1   O 0 1 N N N 25.583 55.355 89.602 -0.301 0.756  0.088  O1   XX7 10 
XX7 C10  C10  C 0 1 Y N N 24.258 54.988 89.650 -1.580 0.302  0.039  C10  XX7 11 
XX7 C5   C5   C 0 1 Y N N 23.471 55.309 88.540 -2.681 1.254  -0.093 C5   XX7 12 
XX7 C6   C6   C 0 1 Y N N 24.040 55.961 87.441 -2.445 2.632  -0.169 C6   XX7 13 
XX7 C1   C1   C 0 1 Y N N 23.276 56.329 86.338 -3.498 3.492  -0.292 C1   XX7 14 
XX7 C2   C2   C 0 1 Y N N 21.921 56.019 86.316 -4.804 3.019  -0.341 C2   XX7 15 
XX7 C3   C3   C 0 1 Y N N 21.347 55.352 87.393 -5.065 1.680  -0.269 C3   XX7 16 
XX7 C4   C4   C 0 1 Y N N 22.105 54.985 88.517 -4.009 0.775  -0.144 C4   XX7 17 
XX7 C7   C7   C 0 1 Y N N 21.558 54.321 89.619 -4.243 -0.670 -0.062 C7   XX7 18 
XX7 C11  C11  C 0 1 Y N N 20.215 53.932 89.633 -5.537 -1.194 -0.107 C11  XX7 19 
XX7 C12  C12  C 0 1 Y N N 19.691 53.271 90.733 -5.725 -2.544 -0.028 C12  XX7 20 
XX7 C13  C13  C 0 1 Y N N 20.489 52.964 91.824 -4.642 -3.406 0.097  C13  XX7 21 
XX7 C14  C14  C 0 1 Y N N 21.842 53.323 91.816 -3.367 -2.925 0.143  C14  XX7 22 
XX7 C8   C8   C 0 1 Y N N 22.364 53.995 90.725 -3.139 -1.542 0.064  C8   XX7 23 
XX7 C9   C9   C 0 1 Y N N 23.723 54.360 90.750 -1.823 -1.028 0.106  C9   XX7 24 
XX7 C16  C16  C 0 1 N N S 27.635 56.145 90.348 2.093  0.471  0.255  C16  XX7 25 
XX7 H4   H4   H 0 1 N N N 28.020 61.468 90.388 6.671  -0.382 -2.756 H4   XX7 26 
XX7 H191 1H19 H 0 0 N N N 29.087 61.258 87.891 5.026  -1.677 -1.605 H191 XX7 27 
XX7 H192 2H19 H 0 0 N N N 29.672 60.520 89.428 6.679  -2.107 -1.103 H192 XX7 28 
XX7 H18  H18  H 0 1 N N N 27.282 59.383 87.968 5.298  -1.772 0.891  H18  XX7 29 
XX7 H201 1H20 H 0 0 N N N 29.031 59.505 86.270 6.587  0.106  1.952  H201 XX7 30 
XX7 H202 2H20 H 0 0 N N N 30.181 58.674 87.390 7.624  -1.027 1.053  H202 XX7 31 
XX7 H    H    H 0 1 N N N 29.260 57.770 89.291 4.611  0.728  -0.467 H    XX7 32 
XX7 H3   H3   H 0 1 N N N 28.539 57.518 85.704 8.098  1.248  0.497  H3   XX7 33 
XX7 H171 1H17 H 0 0 N N N 26.375 57.824 89.804 3.133  -1.194 -0.631 H171 XX7 34 
XX7 H172 2H17 H 0 0 N N N 27.086 56.949 88.409 3.094  -1.215 1.149  H172 XX7 35 
XX7 H16  H16  H 0 1 N N N 28.157 56.528 91.238 2.203  1.104  -0.625 H16  XX7 36 
XX7 H2   H2   H 0 1 N N N 28.681 55.564 88.787 2.096  0.776  2.257  H2   XX7 37 
XX7 H151 1H15 H 0 0 N N N 25.846 55.990 91.558 0.584  -0.787 1.139  H151 XX7 38 
XX7 H152 2H15 H 0 0 N N N 26.580 54.435 91.184 0.694  -0.905 -0.634 H152 XX7 39 
XX7 H9   H9   H 0 1 N N N 24.334 54.151 91.616 -0.992 -1.713 0.199  H9   XX7 40 
XX7 H6   H6   H 0 1 N N N 25.097 56.184 87.449 -1.435 3.012  -0.132 H6   XX7 41 
XX7 H1   H1   H 0 1 N N N 23.731 56.850 85.508 -3.314 4.554  -0.350 H1   XX7 42 
XX7 HA   HA   H 0 1 N N N 21.316 56.295 85.465 -5.621 3.718  -0.438 HA   XX7 43 
XX7 HB   HB   H 0 1 N N N 20.295 55.111 87.364 -6.084 1.323  -0.308 HB   XX7 44 
XX7 H11  H11  H 0 1 N N N 19.584 54.147 88.784 -6.386 -0.534 -0.203 H11  XX7 45 
XX7 H12  H12  H 0 1 N N N 18.648 52.992 90.740 -6.727 -2.947 -0.062 H12  XX7 46 
XX7 H13  H13  H 0 1 N N N 20.069 52.450 92.676 -4.812 -4.471 0.158  H13  XX7 47 
XX7 H14  H14  H 0 1 N N N 22.474 53.077 92.656 -2.534 -3.606 0.240  H14  XX7 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 
XX7 O4  C19  SING N N 1  
XX7 O4  H4   SING N N 2  
XX7 C19 C18  SING N N 3  
XX7 C19 H191 SING N N 4  
XX7 C19 H192 SING N N 5  
XX7 C18 C20  SING N N 6  
XX7 C18 N    SING N N 7  
XX7 C18 H18  SING N N 8  
XX7 C20 O3   SING N N 9  
XX7 C20 H201 SING N N 10 
XX7 C20 H202 SING N N 11 
XX7 O3  H3   SING N N 12 
XX7 N   C17  SING N N 13 
XX7 N   H    SING N N 14 
XX7 C17 C16  SING N N 15 
XX7 C17 H171 SING N N 16 
XX7 C17 H172 SING N N 17 
XX7 O2  C16  SING N N 18 
XX7 O2  H2   SING N N 19 
XX7 C15 O1   SING N N 20 
XX7 C15 C16  SING N N 21 
XX7 C15 H151 SING N N 22 
XX7 C15 H152 SING N N 23 
XX7 O1  C10  SING N N 24 
XX7 C10 C5   SING Y N 25 
XX7 C10 C9   DOUB Y N 26 
XX7 C5  C6   SING Y N 27 
XX7 C5  C4   DOUB Y N 28 
XX7 C6  C1   DOUB Y N 29 
XX7 C6  H6   SING N N 30 
XX7 C1  C2   SING Y N 31 
XX7 C1  H1   SING N N 32 
XX7 C2  C3   DOUB Y N 33 
XX7 C2  HA   SING N N 34 
XX7 C3  C4   SING Y N 35 
XX7 C3  HB   SING N N 36 
XX7 C4  C7   SING Y N 37 
XX7 C7  C11  SING Y N 38 
XX7 C7  C8   DOUB Y N 39 
XX7 C11 C12  DOUB Y N 40 
XX7 C11 H11  SING N N 41 
XX7 C12 C13  SING Y N 42 
XX7 C12 H12  SING N N 43 
XX7 C13 C14  DOUB Y N 44 
XX7 C13 H13  SING N N 45 
XX7 C14 C8   SING Y N 46 
XX7 C14 H14  SING N N 47 
XX7 C8  C9   SING Y N 48 
XX7 C9  H9   SING N N 49 
XX7 C16 H16  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 
XX7 SMILES           ACDLabs              10.04 OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO                                                                                              
XX7 InChI            InChI                1.02b InChI=1/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-/m0/s1 
XX7 InChIKey         InChI                1.02b WXMOCMHFWHZBSU-INIZCTEOBB                                                                                                          
XX7 SMILES_CANONICAL CACTVS               3.341 OCC(CO)NC[C@H](O)COc1cc2ccccc2c3ccccc13                                                                                            
XX7 SMILES           CACTVS               3.341 OCC(CO)NC[CH](O)COc1cc2ccccc2c3ccccc13                                                                                             
XX7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cc(c3c2cccc3)OC[C@H](CNC(CO)CO)O                                                                                        
XX7 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cc(c3c2cccc3)OCC(CNC(CO)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 
XX7 "SYSTEMATIC NAME" ACDLabs              10.04 2-{[(2S)-2-hydroxy-3-(phenanthren-9-yloxy)propyl]amino}propane-1,3-diol 
XX7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[(2S)-2-hydroxy-3-phenanthren-9-yloxy-propyl]amino]propane-1,3-diol  
# 
