data_HC6
# 
_chem_comp.id                                    HC6 
_chem_comp.name                                  "(2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H34 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2008-10-31 
_chem_comp.pdbx_modified_date                    2008-11-07 
_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                        414.538 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HC6 
_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        3F2R 
_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 
HC6 CAC  CAC  C 0 1 N N N 7.881  24.330 28.237 -5.527 0.240  -1.073 CAC  HC6 1  
HC6 NAA  NAA  N 1 1 N N N 6.899  23.854 29.245 -6.996 0.217  -1.072 NAA  HC6 2  
HC6 CBA  CBA  C 0 1 N N N 5.637  24.615 29.200 -7.503 1.324  -0.250 CBA  HC6 3  
HC6 CBB  CBB  C 0 1 N N N 6.628  22.454 28.913 -7.490 0.363  -2.448 CBB  HC6 4  
HC6 CAB  CAB  C 0 1 N N N 7.415  23.939 30.609 -7.465 -1.060 -0.517 CAB  HC6 5  
HC6 CAF  CAF  C 0 1 N N N 7.716  25.388 30.922 -6.950 -1.210 0.917  CAF  HC6 6  
HC6 OAE  OAE  O 0 1 N N N 8.734  25.795 29.975 -5.522 -1.130 0.916  OAE  HC6 7  
HC6 CAD  CAD  C 0 1 N N S 8.343  25.745 28.587 -5.016 0.088  0.362  CAD  HC6 8  
HC6 OBC  OBC  O 0 1 N N N 7.259  26.647 28.416 -5.465 1.193  1.148  OBC  HC6 9  
HC6 CAG  CAG  C 0 1 Y N N 9.487  26.226 27.677 -3.509 0.051  0.358  CAG  HC6 10 
HC6 CAL  CAL  C 0 1 Y N N 10.827 26.147 28.070 -2.791 1.228  0.472  CAL  HC6 11 
HC6 CAK  CAK  C 0 1 Y N N 11.849 26.603 27.236 -1.411 1.200  0.470  CAK  HC6 12 
HC6 CAH  CAH  C 0 1 Y N N 9.193  26.786 26.442 -2.850 -1.159 0.245  CAH  HC6 13 
HC6 CAI  CAI  C 0 1 Y N N 10.217 27.234 25.602 -1.470 -1.199 0.242  CAI  HC6 14 
HC6 CAJ  CAJ  C 0 1 Y N N 11.552 27.158 26.003 -0.742 -0.016 0.352  CAJ  HC6 15 
HC6 CAM  CAM  C 0 1 Y N N 12.559 27.599 25.141 0.742  -0.052 0.348  CAM  HC6 16 
HC6 CAR  CAR  C 0 1 Y N N 13.635 26.756 24.886 1.411  -1.268 0.230  CAR  HC6 17 
HC6 CAQ  CAQ  C 0 1 Y N N 14.651 27.140 24.000 2.791  -1.296 0.228  CAQ  HC6 18 
HC6 CAN  CAN  C 0 1 Y N N 12.496 28.834 24.468 1.470  1.131  0.457  CAN  HC6 19 
HC6 CAO  CAO  C 0 1 Y N N 13.513 29.214 23.583 2.850  1.091  0.454  CAO  HC6 20 
HC6 CAP  CAP  C 0 1 Y N N 14.605 28.370 23.340 3.509  -0.119 0.342  CAP  HC6 21 
HC6 CAS  CAS  C 0 1 N N S 15.763 28.764 22.375 5.016  -0.156 0.339  CAS  HC6 22 
HC6 OBD  OBD  O 0 1 N N N 15.308 29.463 21.181 5.464  -1.392 0.897  OBD  HC6 23 
HC6 CAX  CAX  C 0 1 N N N 16.829 29.598 23.145 5.527  -0.029 -1.099 CAX  HC6 24 
HC6 OAT  OAT  O 0 1 N N N 16.356 27.568 21.986 5.522  0.932  1.117  OAT  HC6 25 
HC6 CAU  CAU  C 0 1 N N N 17.443 27.841 21.086 6.950  1.011  1.134  CAU  HC6 26 
HC6 CAV  CAV  C 0 1 N N N 18.590 28.679 21.653 7.465  1.140  -0.302 CAV  HC6 27 
HC6 NAW  NAW  N 1 1 N N N 18.094 29.850 22.389 6.996  -0.006 -1.093 NAW  HC6 28 
HC6 CAZ  CAZ  C 0 1 N N N 17.920 31.043 21.546 7.503  -1.251 -0.500 CAZ  HC6 29 
HC6 CAY  CAY  C 0 1 N N N 19.199 30.127 23.310 7.490  0.115  -2.472 CAY  HC6 30 
HC6 HAC  HAC  H 0 1 N N N 8.750  23.655 28.228 -5.151 -0.582 -1.682 HAC  HC6 31 
HC6 HACA HACA H 0 0 N N N 7.406  24.339 27.245 -5.179 1.187  -1.485 HACA HC6 32 
HC6 HBA  HBA  H 0 1 N N N 5.286  24.805 30.225 -6.988 2.245  -0.523 HBA  HC6 33 
HC6 HBAA HBAA H 0 0 N N N 5.805  25.573 28.687 -8.573 1.442  -0.420 HBAA HC6 34 
HC6 HBAB HBAB H 0 0 N N N 4.878  24.035 28.654 -7.324 1.106  0.803  HBAB HC6 35 
HC6 HBB  HBB  H 0 1 N N N 6.560  22.342 27.821 -7.114 -0.458 -3.058 HBB  HC6 36 
HC6 HBBA HBBA H 0 0 N N N 7.443  21.822 29.296 -8.579 0.346  -2.447 HBBA HC6 37 
HC6 HBBB HBBB H 0 0 N N N 5.677  22.146 29.373 -7.141 1.311  -2.860 HBBB HC6 38 
HC6 HAB  HAB  H 0 1 N N N 6.664  23.554 31.315 -8.555 -1.078 -0.516 HAB  HC6 39 
HC6 HABA HABA H 0 0 N N N 8.331  23.337 30.702 -7.088 -1.882 -1.126 HABA HC6 40 
HC6 HAF  HAF  H 0 1 N N N 6.812  26.005 30.810 -7.359 -0.412 1.536  HAF  HC6 41 
HC6 HAFA HAFA H 0 0 N N N 8.059  25.513 31.960 -7.260 -2.176 1.316  HAFA HC6 42 
HC6 HAL  HAL  H 0 1 N N N 11.075 25.727 29.034 -3.311 2.170  0.563  HAL  HC6 43 
HC6 HAK  HAK  H 0 1 N N N 12.878 26.522 27.554 -0.852 2.120  0.559  HAK  HC6 44 
HC6 HAH  HAH  H 0 1 N N N 8.164  26.877 26.127 -3.415 -2.076 0.161  HAH  HC6 45 
HC6 HAI  HAI  H 0 1 N N N 9.973  27.643 24.633 -0.956 -2.145 0.154  HAI  HC6 46 
HC6 HAR  HAR  H 0 1 N N N 13.688 25.795 25.376 0.852  -2.188 0.141  HAR  HC6 47 
HC6 HAQ  HAQ  H 0 1 N N N 15.483 26.474 23.825 3.311  -2.238 0.137  HAQ  HC6 48 
HC6 HAN  HAN  H 0 1 N N N 11.657 29.493 24.635 0.956  2.077  0.544  HAN  HC6 49 
HC6 HAO  HAO  H 0 1 N N N 13.455 30.169 23.082 3.415  2.008  0.538  HAO  HC6 50 
HC6 HAX  HAX  H 0 1 N N N 16.382 30.574 23.385 5.179  -0.879 -1.685 HAX  HC6 51 
HC6 HAXA HAXA H 0 0 N N N 17.107 29.009 24.031 5.151  0.895  -1.538 HAXA HC6 52 
HC6 HAU  HAU  H 0 1 N N N 17.865 26.873 20.779 7.260  1.882  1.711  HAU  HC6 53 
HC6 HAUA HAUA H 0 0 N N N 17.012 28.437 20.268 7.359  0.108  1.587  HAUA HC6 54 
HC6 HAV  HAV  H 0 1 N N N 19.179 28.053 22.340 7.088  2.063  -0.742 HAV  HC6 55 
HC6 HAVA HAVA H 0 0 N N N 19.205 29.035 20.813 8.555  1.158  -0.298 HAVA HC6 56 
HC6 HAZ  HAZ  H 0 1 N N N 17.877 31.939 22.182 6.988  -2.102 -0.945 HAZ  HC6 57 
HC6 HAZA HAZA H 0 0 N N N 18.769 31.128 20.851 8.573  -1.334 -0.688 HAZA HC6 58 
HC6 HAZB HAZB H 0 0 N N N 16.985 30.954 20.974 7.324  -1.240 0.576  HAZB HC6 59 
HC6 HAY  HAY  H 0 1 N N N 20.140 30.196 22.744 7.114  1.039  -2.912 HAY  HC6 60 
HC6 HAYA HAYA H 0 0 N N N 19.013 31.078 23.830 8.579  0.132  -2.467 HAYA HC6 61 
HC6 HAYB HAYB H 0 0 N N N 19.274 29.314 24.047 7.141  -0.735 -3.058 HAYB HC6 62 
HC6 H33  H33  H 0 1 N N N 6.877  26.848 29.262 -5.177 1.162  2.071  H33  HC6 63 
HC6 H34  H34  H 0 1 N N N 15.209 30.388 21.373 5.178  -1.539 1.809  H34  HC6 64 
# 
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 
HC6 CAC NAA  SING N N 1  
HC6 CAC CAD  SING N N 2  
HC6 CAC HAC  SING N N 3  
HC6 CAC HACA SING N N 4  
HC6 NAA CBA  SING N N 5  
HC6 NAA CBB  SING N N 6  
HC6 NAA CAB  SING N N 7  
HC6 CBA HBA  SING N N 8  
HC6 CBA HBAA SING N N 9  
HC6 CBA HBAB SING N N 10 
HC6 CBB HBB  SING N N 11 
HC6 CBB HBBA SING N N 12 
HC6 CBB HBBB SING N N 13 
HC6 CAB CAF  SING N N 14 
HC6 CAB HAB  SING N N 15 
HC6 CAB HABA SING N N 16 
HC6 CAF OAE  SING N N 17 
HC6 CAF HAF  SING N N 18 
HC6 CAF HAFA SING N N 19 
HC6 OAE CAD  SING N N 20 
HC6 CAD OBC  SING N N 21 
HC6 CAD CAG  SING N N 22 
HC6 CAG CAL  DOUB N N 23 
HC6 CAG CAH  SING Y N 24 
HC6 CAL CAK  SING Y N 25 
HC6 CAL HAL  SING Y N 26 
HC6 CAK CAJ  DOUB N N 27 
HC6 CAK HAK  SING Y N 28 
HC6 CAH CAI  DOUB N N 29 
HC6 CAH HAH  SING Y N 30 
HC6 CAI CAJ  SING N N 31 
HC6 CAI HAI  SING Y N 32 
HC6 CAJ CAM  SING N N 33 
HC6 CAM CAR  DOUB N N 34 
HC6 CAM CAN  SING Y N 35 
HC6 CAR CAQ  SING Y N 36 
HC6 CAR HAR  SING Y N 37 
HC6 CAQ CAP  DOUB N N 38 
HC6 CAQ HAQ  SING Y N 39 
HC6 CAN CAO  DOUB N N 40 
HC6 CAN HAN  SING Y N 41 
HC6 CAO CAP  SING N N 42 
HC6 CAO HAO  SING Y N 43 
HC6 CAP CAS  SING N N 44 
HC6 OBD CAS  SING N N 45 
HC6 CAS CAX  SING N N 46 
HC6 CAS OAT  SING N N 47 
HC6 CAX NAW  SING N N 48 
HC6 CAX HAX  SING N N 49 
HC6 CAX HAXA SING N N 50 
HC6 OAT CAU  SING N N 51 
HC6 CAU CAV  SING N N 52 
HC6 CAU HAU  SING N N 53 
HC6 CAU HAUA SING N N 54 
HC6 CAV NAW  SING N N 55 
HC6 CAV HAV  SING N N 56 
HC6 CAV HAVA SING N N 57 
HC6 NAW CAZ  SING N N 58 
HC6 NAW CAY  SING N N 59 
HC6 CAZ HAZ  SING N N 60 
HC6 CAZ HAZA SING N N 61 
HC6 CAZ HAZB SING N N 62 
HC6 CAY HAY  SING N N 63 
HC6 CAY HAYA SING N N 64 
HC6 CAY HAYB SING N N 65 
HC6 OBC H33  SING N N 66 
HC6 OBD H34  SING N N 67 
# 
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 
HC6 SMILES           ACDLabs              10.04 OC1(OCC[N+](C)(C)C1)c2ccc(cc2)c3ccc(cc3)C4(O)OCC[N+](C)(C)C4                                                                                                   
HC6 InChI            InChI                1.02b InChI=1/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2/t23-,24-/m1/s1 
HC6 InChIKey         InChI                1.02b JIWUESGGKYLPPG-DNQXCXABBD                                                                                                                                      
HC6 SMILES_CANONICAL CACTVS               3.341 C[N+]1(C)CCO[C@](O)(C1)c2ccc(cc2)c3ccc(cc3)[C@@]4(O)C[N+](C)(C)CCO4                                                                                            
HC6 SMILES           CACTVS               3.341 C[N+]1(C)CCO[C](O)(C1)c2ccc(cc2)c3ccc(cc3)[C]4(O)C[N+](C)(C)CCO4                                                                                               
HC6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N+]1(CCO[C@](C1)(c2ccc(cc2)c3ccc(cc3)[C@]4(C[N+](CCO4)(C)C)O)O)C                                                                                             
HC6 SMILES           "OpenEye OEToolkits" 1.5.0 C[N+]1(CCOC(C1)(c2ccc(cc2)c3ccc(cc3)C4(C[N+](CCO4)(C)C)O)O)C                                                                                                   
# 
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 
HC6 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)"                                    
HC6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol 
# 
