data_BJ1
# 
_chem_comp.id                                    BJ1 
_chem_comp.name                                  "(1R,2S)-1-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxypropyl sulfate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H20 O10 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-01-14 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        364.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BJ1 
_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        3L4T 
_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 
BJ1 OAA  OAA  O 0  1 N N N 41.381 87.148 31.368 5.553  1.821  -0.602 OAA  BJ1 1  
BJ1 OAB  OAB  O 0  1 N N N 43.089 94.744 36.054 -4.998 -1.922 -1.388 OAB  BJ1 2  
BJ1 OAC  OAC  O 0  1 N N N 43.162 86.178 33.448 2.946  2.393  0.465  OAC  BJ1 3  
BJ1 OAD  OAD  O 0  1 N N N 47.880 94.293 34.051 -4.574 2.164  0.321  OAD  BJ1 4  
BJ1 OAE  OAE  O 0  1 N N N 44.657 89.896 32.064 0.558  1.907  0.529  OAE  BJ1 5  
BJ1 OAF  OAF  O 0  1 N N N 46.869 94.240 36.697 -3.908 -1.028 1.822  OAF  BJ1 6  
BJ1 OAG  OAG  O 0  1 N N N 45.323 88.587 36.807 2.235  -2.542 1.639  OAG  BJ1 7  
BJ1 OAH  OAH  O -1 1 N N N 43.700 86.859 36.273 3.823  -2.003 -0.095 OAH  BJ1 8  
BJ1 OAI  OAI  O 0  1 N N N 46.065 86.510 35.923 1.489  -2.280 -0.640 OAI  BJ1 9  
BJ1 CAJ  CAJ  C 0  1 N N N 41.790 87.928 32.502 4.539  0.826  -0.456 CAJ  BJ1 10 
BJ1 CAK  CAK  C 0  1 N N N 43.677 93.637 36.734 -3.984 -0.965 -1.700 CAK  BJ1 11 
BJ1 CAL  CAL  C 0  1 N N N 45.789 93.248 33.315 -2.278 1.559  0.867  CAL  BJ1 12 
BJ1 CAM  CAM  C 0  1 N N N 44.750 90.685 34.382 -0.381 -0.035 -0.561 CAM  BJ1 13 
BJ1 OAN  OAN  O 0  1 N N N 44.990 87.920 34.475 2.217  -0.383 0.617  OAN  BJ1 14 
BJ1 CAO  CAO  C 0  1 N N S 43.186 87.507 32.886 3.161  1.474  -0.609 CAO  BJ1 15 
BJ1 CAP  CAP  C 0  1 N N S 46.809 93.426 34.443 -3.783 1.267  1.103  CAP  BJ1 16 
BJ1 CAQ  CAQ  C 0  1 N N S 43.981 89.879 33.356 0.700  1.048  -0.604 CAQ  BJ1 17 
BJ1 CAR  CAR  C 0  1 N N S 45.991 94.099 35.580 -4.081 -0.175 0.688  CAR  BJ1 18 
BJ1 CAS  CAS  C 0  1 N N R 44.876 93.074 35.894 -3.163 -0.662 -0.445 CAS  BJ1 19 
BJ1 CAT  CAT  C 0  1 N N R 43.765 88.454 33.926 2.081  0.391  -0.577 CAT  BJ1 20 
BJ1 SAU  SAU  S 1  1 N N S 44.419 92.465 34.241 -2.013 0.732  -0.756 SAU  BJ1 21 
BJ1 SAV  SAV  S 0  1 N N N 45.017 87.459 35.883 2.451  -1.866 0.369  SAV  BJ1 22 
BJ1 HOAA HOAA H 0  0 N N N 40.502 87.399 31.111 6.454  1.480  -0.516 HOAA BJ1 23 
BJ1 HOAB HOAB H 0  0 N N N 42.364 95.082 36.566 -5.557 -2.162 -2.139 HOAB BJ1 24 
BJ1 HOAC HOAC H 0  0 N N N 43.324 86.226 34.383 2.975  1.987  1.342  HOAC BJ1 25 
BJ1 HOAD HOAD H 0  0 N N N 48.494 94.383 34.770 -4.446 3.096  0.542  HOAD BJ1 26 
BJ1 HOAE HOAE H 0  0 N N N 44.157 89.385 31.438 0.642  1.454  1.379  HOAE BJ1 27 
BJ1 HOAF HOAF H 0  0 N N N 46.403 94.650 37.417 -4.503 -0.828 2.558  HOAF BJ1 28 
BJ1 HAJ  HAJ  H 0  1 N N N 41.779 88.997 32.244 4.667  0.061  -1.222 HAJ  BJ1 29 
BJ1 HAJA HAJA H 0  0 N N N 41.102 87.755 33.343 4.617  0.368  0.531  HAJA BJ1 30 
BJ1 HAK  HAK  H 0  1 N N N 44.043 93.966 37.718 -3.329 -1.368 -2.473 HAK  BJ1 31 
BJ1 HAKA HAKA H 0  0 N N N 42.922 92.848 36.867 -4.449 -0.047 -2.060 HAKA BJ1 32 
BJ1 HAL  HAL  H 0  1 N N N 45.498 94.202 32.851 -2.092 2.630  0.797  HAL  BJ1 33 
BJ1 HALA HALA H 0  0 N N N 46.166 92.615 32.498 -1.663 1.105  1.644  HALA BJ1 34 
BJ1 HAM  HAM  H 0  1 N N N 44.451 90.351 35.386 -0.215 -0.746 -1.370 HAM  BJ1 35 
BJ1 HAMA HAMA H 0  0 N N N 45.826 90.515 34.227 -0.335 -0.555 0.395  HAMA BJ1 36 
BJ1 HAO  HAO  H 0  1 N N N 43.808 87.528 31.979 3.114  2.007  -1.558 HAO  BJ1 37 
BJ1 HAP  HAP  H 0  1 N N N 47.270 92.470 34.732 -4.020 1.397  2.159  HAP  BJ1 38 
BJ1 HAQ  HAQ  H 0  1 N N N 42.993 90.325 33.167 0.593  1.632  -1.518 HAQ  BJ1 39 
BJ1 HAR  HAR  H 0  1 N N N 45.575 95.086 35.329 -5.116 -0.239 0.354  HAR  BJ1 40 
BJ1 HAS  HAS  H 0  1 N N N 45.220 92.273 36.565 -2.611 -1.548 -0.131 HAS  BJ1 41 
BJ1 HAT  HAT  H 0  1 N N N 43.030 88.542 34.740 2.192  -0.258 -1.445 HAT  BJ1 42 
# 
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 
BJ1 OAA CAJ  SING N N 1  
BJ1 OAB CAK  SING N N 2  
BJ1 OAC CAO  SING N N 3  
BJ1 OAD CAP  SING N N 4  
BJ1 OAE CAQ  SING N N 5  
BJ1 OAF CAR  SING N N 6  
BJ1 OAG SAV  DOUB N N 7  
BJ1 OAH SAV  SING N N 8  
BJ1 OAI SAV  DOUB N N 9  
BJ1 CAJ CAO  SING N N 10 
BJ1 CAK CAS  SING N N 11 
BJ1 CAL CAP  SING N N 12 
BJ1 CAL SAU  SING N N 13 
BJ1 CAM CAQ  SING N N 14 
BJ1 CAM SAU  SING N N 15 
BJ1 OAN CAT  SING N N 16 
BJ1 OAN SAV  SING N N 17 
BJ1 CAO CAT  SING N N 18 
BJ1 CAP CAR  SING N N 19 
BJ1 CAQ CAT  SING N N 20 
BJ1 CAR CAS  SING N N 21 
BJ1 CAS SAU  SING N N 22 
BJ1 OAA HOAA SING N N 23 
BJ1 OAB HOAB SING N N 24 
BJ1 OAC HOAC SING N N 25 
BJ1 OAD HOAD SING N N 26 
BJ1 OAE HOAE SING N N 27 
BJ1 OAF HOAF SING N N 28 
BJ1 CAJ HAJ  SING N N 29 
BJ1 CAJ HAJA SING N N 30 
BJ1 CAK HAK  SING N N 31 
BJ1 CAK HAKA SING N N 32 
BJ1 CAL HAL  SING N N 33 
BJ1 CAL HALA SING N N 34 
BJ1 CAM HAM  SING N N 35 
BJ1 CAM HAMA SING N N 36 
BJ1 CAO HAO  SING N N 37 
BJ1 CAP HAP  SING N N 38 
BJ1 CAQ HAQ  SING N N 39 
BJ1 CAR HAR  SING N N 40 
BJ1 CAS HAS  SING N N 41 
BJ1 CAT HAT  SING N N 42 
# 
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 
BJ1 SMILES_CANONICAL CACTVS               3.352 "OC[C@H](O)[C@@H](O[S]([O-])(=O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO"                                                  
BJ1 SMILES           CACTVS               3.352 "OC[CH](O)[CH](O[S]([O-])(=O)=O)[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO"                                                           
BJ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H]([C@@H]([C@H](CO)O)OS(=O)(=O)[O-])O)CO)O)O"                                                 
BJ1 SMILES           "OpenEye OEToolkits" 1.7.0 "C1C(C(C([S+]1CC(C(C(CO)O)OS(=O)(=O)[O-])O)CO)O)O"                                                                             
BJ1 InChI            InChI                1.03  "InChI=1S/C10H20O10S2/c11-1-5(13)10(20-22(17,18)19)7(15)4-21-3-6(14)9(16)8(21)2-12/h5-16H,1-4H2/t5-,6+,7+,8+,9-,10+,21-/m0/s1" 
BJ1 InChIKey         InChI                1.03  RJAPJYRCCYZVIU-BZCOVLGNSA-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 
BJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S,3R,4S)-1-[(1S,2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5-trihydroxy-pentan-3-yl] sulfate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BJ1 "Create component"  2010-01-14 RCSB 
BJ1 "Modify descriptor" 2011-06-04 RCSB 
# 
