data_TBT
# 
_chem_comp.id                                    TBT 
_chem_comp.name                                  8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRACENE-8,9,10-TRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        280.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TBT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1DJD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TBT C4C  C4C  C 0 1 N N N -5.864 -3.613 16.694 1.626  0.105  2.211  C4C  TBT 1  
TBT C9C  C9C  C 0 1 N N S -6.706 -4.459 17.688 1.032  0.521  3.555  C9C  TBT 2  
TBT O3   O3   O 0 1 N N N -8.094 -4.186 17.485 2.013  0.368  4.583  O3   TBT 3  
TBT C8B  C8B  C 0 1 N N S -6.348 -4.222 19.158 -0.171 -0.379 3.852  C8B  TBT 4  
TBT O2   O2   O 0 1 N N N -7.302 -4.866 20.006 0.195  -1.748 3.670  O2   TBT 5  
TBT C3B  C3B  C 0 1 N N S -6.306 -2.736 19.453 -1.295 -0.016 2.884  C3B  TBT 6  
TBT O1   O1   O 0 1 N N N -6.142 -2.491 20.853 -1.793 1.283  3.209  O1   TBT 7  
TBT C3A  C3A  C 0 1 Y N N -5.140 -2.179 18.694 -0.794 -0.016 1.463  C3A  TBT 8  
TBT C2A  C2A  C 0 1 Y N N -1.146 0.659  18.405 -1.930 -0.116 -3.214 C2A  TBT 9  
TBT C4A  C4A  C 0 1 Y N N -4.933 -2.609 17.364 0.554  0.047  1.152  C4A  TBT 10 
TBT C1A  C1A  C 0 1 Y N N -2.249 0.171  19.141 -2.301 -0.126 -1.918 C1A  TBT 11 
TBT C5A  C5A  C 0 1 Y N N -3.840 -2.106 16.625 0.964  0.060  -0.158 C5A  TBT 12 
TBT C4B  C4B  C 0 1 Y N N -2.945 -1.178 17.209 0.031  0.004  -1.189 C4B  TBT 13 
TBT C6A  C6A  C 0 1 Y N N 0.173  0.714  16.348 -0.194 -0.037 -4.942 C6A  TBT 14 
TBT C7A  C7A  C 0 1 Y N N 0.391  0.285  15.022 1.125  0.031  -5.278 C7A  TBT 15 
TBT C8A  C8A  C 0 1 Y N N -0.497 -0.627 14.413 2.109  0.091  -4.299 C8A  TBT 16 
TBT C5B  C5B  C 0 1 Y N N -0.938 0.233  17.073 -0.569 -0.046 -3.592 C5B  TBT 17 
TBT C9B  C9B  C 0 1 Y N N -1.837 -0.685 16.468 0.433  0.016  -2.598 C9B  TBT 18 
TBT C11  C11  C 0 1 Y N N -3.149 -0.748 18.547 -1.345 -0.066 -0.877 C11  TBT 19 
TBT C9A  C9A  C 0 1 Y N N -1.610 -1.114 15.132 1.776  0.084  -2.973 C9A  TBT 20 
TBT C10  C10  C 0 1 Y N N -4.246 -1.245 19.291 -1.734 -0.075 0.465  C10  TBT 21 
TBT H4C1 1H4C H 0 0 N N N -6.543 -3.067 16.039 2.086  -0.878 2.311  H4C1 TBT 22 
TBT H4C2 2H4C H 0 0 N N N -6.526 -3.100 15.958 2.386  0.828  1.914  H4C2 TBT 23 
TBT H9C  H9C  H 0 1 N N N -6.535 -5.511 17.466 0.709  1.561  3.507  H9C  TBT 24 
TBT H3   H3   H 0 1 N N N -8.251 -4.225 16.539 2.753  0.946  4.351  H3   TBT 25 
TBT H8B  H8B  H 0 1 N N N -5.363 -4.648 19.353 -0.505 -0.222 4.878  H8B  TBT 26 
TBT HO2  HO2  H 0 1 N N N -8.125 -4.926 19.515 -0.594 -2.276 3.850  HO2  TBT 27 
TBT H3B  H3B  H 0 1 N N N -7.235 -2.274 19.102 -2.101 -0.743 2.981  H3B  TBT 28 
TBT H1   H1   H 0 1 N N N -6.609 -3.187 21.321 -2.512 1.470  2.589  H1   TBT 29 
TBT H2A  H2A  H 0 1 N N N -0.460 1.357  18.861 -2.689 -0.164 -3.981 H2A  TBT 30 
TBT H1A  H1A  H 0 1 N N N -2.404 0.501  20.155 -3.351 -0.181 -1.669 H1A  TBT 31 
TBT H5A  H5A  H 0 1 N N N -3.693 -2.433 15.608 2.018  0.114  -0.390 H5A  TBT 32 
TBT H6A  H6A  H 0 1 N N N 0.859  1.408  16.808 -0.948 -0.083 -5.714 H6A  TBT 33 
TBT H7A  H7A  H 0 1 N N N 1.232  0.664  14.470 1.410  0.037  -6.320 H7A  TBT 34 
TBT H8A  H8A  H 0 1 N N N -0.323 -0.955 13.399 3.148  0.144  -4.588 H8A  TBT 35 
TBT H9A  H9A  H 0 1 N N N -2.286 -1.811 14.662 2.548  0.132  -2.220 H9A  TBT 36 
TBT H10  H10  H 0 1 N N N -4.396 -0.914 20.311 -2.782 -0.129 0.720  H10  TBT 37 
# 
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 
TBT C4C C9C  SING N N 1  
TBT C4C C4A  SING N N 2  
TBT C4C H4C1 SING N N 3  
TBT C4C H4C2 SING N N 4  
TBT C9C O3   SING N N 5  
TBT C9C C8B  SING N N 6  
TBT C9C H9C  SING N N 7  
TBT O3  H3   SING N N 8  
TBT C8B O2   SING N N 9  
TBT C8B C3B  SING N N 10 
TBT C8B H8B  SING N N 11 
TBT O2  HO2  SING N N 12 
TBT C3B O1   SING N N 13 
TBT C3B C3A  SING N N 14 
TBT C3B H3B  SING N N 15 
TBT O1  H1   SING N N 16 
TBT C3A C4A  DOUB Y N 17 
TBT C3A C10  SING Y N 18 
TBT C2A C1A  DOUB Y N 19 
TBT C2A C5B  SING Y N 20 
TBT C2A H2A  SING N N 21 
TBT C4A C5A  SING Y N 22 
TBT C1A C11  SING Y N 23 
TBT C1A H1A  SING N N 24 
TBT C5A C4B  DOUB Y N 25 
TBT C5A H5A  SING N N 26 
TBT C4B C9B  SING Y N 27 
TBT C4B C11  SING Y N 28 
TBT C6A C7A  DOUB Y N 29 
TBT C6A C5B  SING Y N 30 
TBT C6A H6A  SING N N 31 
TBT C7A C8A  SING Y N 32 
TBT C7A H7A  SING N N 33 
TBT C8A C9A  DOUB Y N 34 
TBT C8A H8A  SING N N 35 
TBT C5B C9B  DOUB Y N 36 
TBT C9B C9A  SING Y N 37 
TBT C11 C10  DOUB Y N 38 
TBT C9A H9A  SING N N 39 
TBT C10 H10  SING N N 40 
# 
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 
TBT SMILES           ACDLabs              10.04 OC4c3c(cc1c(ccc2ccccc12)c3)CC(O)C4O                                                                                    
TBT InChI            InChI                1.02b InChI=1/C18H16O3/c19-16-9-12-8-14-11(7-15(12)17(20)18(16)21)6-5-10-3-1-2-4-13(10)14/h1-8,16-21H,9H2/t16-,17-,18-/m0/s1 
TBT InChIKey         InChI                1.02b PJLYABOZZKPPFO-BZSNNMDCBC                                                                                              
TBT SMILES_CANONICAL CACTVS               3.341 O[C@H]1Cc2cc3c(ccc4ccccc34)cc2[C@H](O)[C@H]1O                                                                          
TBT SMILES           CACTVS               3.341 O[CH]1Cc2cc3c(ccc4ccccc34)cc2[CH](O)[CH]1O                                                                             
TBT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ccc3c2cc4c(c3)[C@@H]([C@H]([C@H](C4)O)O)O                                                                   
TBT SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ccc3c2cc4c(c3)C(C(C(C4)O)O)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 
TBT "SYSTEMATIC NAME" ACDLabs              10.04 (8S,9S,10S)-8,9,10,11-tetrahydrotetraphene-8,9,10-triol           
TBT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8S,9S,10S)-8,9,10,11-tetrahydrobenzo[b]phenanthrene-8,9,10-triol 
# 
