data_BZA
# 
_chem_comp.id                                    BZA 
_chem_comp.name                                  1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-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                     1999-07-08 
_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                     BZA 
_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        1QBY 
_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 
BZA C4C  C4C  C 0 1 N N N 0.115  -2.084 2.615  1.411  -0.085 -1.491 C4C  BZA 1  
BZA C9C  C9C  C 0 1 N N S -0.195 -3.301 3.504  1.417  -0.524 -2.953 C9C  BZA 2  
BZA O3   O3   O 0 1 N N N -0.404 -2.872 4.851  2.728  -0.365 -3.499 O3   BZA 3  
BZA C8B  C8B  C 0 1 N N S 0.911  -4.343 3.453  0.425  0.358  -3.721 C8B  BZA 4  
BZA O2   O2   O 0 1 N N N 0.537  -5.501 4.204  0.690  1.734  -3.442 O2   BZA 5  
BZA C3B  C3B  C 0 1 N N S 2.191  -3.749 4.004  -0.985 0.002  -3.263 C3B  BZA 6  
BZA O1   O1   O 0 1 N N N 3.232  -4.729 4.033  -1.312 -1.308 -3.729 O1   BZA 7  
BZA C3A  C3A  C 0 1 Y N N 2.602  -2.602 3.118  -1.085 0.034  -1.758 C3A  BZA 8  
BZA C2A  C2A  C 0 1 Y N N 3.980  -2.315 2.944  -2.377 0.110  -1.210 C2A  BZA 9  
BZA C4A  C4A  C 0 1 Y N N 1.617  -1.811 2.454  0.004  -0.016 -0.959 C4A  BZA 10 
BZA C1A  C1A  C 0 1 Y N N 4.388  -1.250 2.113  -2.604 0.132  0.123  C1A  BZA 11 
BZA C5A  C5A  C 0 1 Y N N 1.079  0.060  0.941  0.948  -0.062 1.292  C5A  BZA 12 
BZA C4B  C4B  C 0 1 Y N N 2.038  -0.737 1.617  -0.160 -0.002 0.449  C4B  BZA 13 
BZA C6A  C6A  C 0 1 Y N N 0.535  1.901  -0.577 1.862  -0.102 3.556  C6A  BZA 14 
BZA C7A  C7A  C 0 1 Y N N 0.951  2.962  -1.411 1.647  -0.082 4.896  C7A  BZA 15 
BZA C8A  C8A  C 0 1 Y N N 2.327  3.239  -1.568 0.360  -0.006 5.431  C8A  BZA 16 
BZA C5B  C5B  C 0 1 Y N N 1.496  1.115  0.101  0.762  -0.044 2.673  C5B  BZA 17 
BZA C9B  C9B  C 0 1 Y N N 2.877  1.388  -0.065 -0.589 0.034  3.235  C9B  BZA 18 
BZA C11  C11  C 0 1 Y N N 3.423  -0.461 1.449  -1.509 0.075  1.011  C11  BZA 19 
BZA C9A  C9A  C 0 1 Y N N 3.289  2.452  -0.900 -0.739 0.051  4.639  C9A  BZA 20 
BZA C10  C10  C 0 1 Y N N 3.839  0.602  0.611  -1.697 0.092  2.392  C10  BZA 21 
BZA H4C1 1H4C H 0 0 N N N -0.335 -1.209 3.076  1.984  -0.800 -0.899 H4C1 BZA 22 
BZA H4C2 2H4C H 0 0 N N N -0.413 -1.176 2.989  1.874  0.898  -1.410 H4C2 BZA 23 
BZA H9C  H9C  H 0 1 N N N -1.115 -3.759 3.148  1.112  -1.568 -3.025 H9C  BZA 24 
BZA H3   H3   H 0 1 N N N -1.088 -2.200 4.828  3.317  -0.929 -2.980 H3   BZA 25 
BZA H8B  H8B  H 0 1 N N N 1.074  -4.635 2.415  0.522  0.175  -4.791 H8B  BZA 26 
BZA HO2  HO2  H 0 1 N N N -0.258 -5.279 4.694  0.033  2.250  -3.929 HO2  BZA 27 
BZA H3B  H3B  H 0 1 N N N 2.013  -3.380 5.014  -1.690 0.718  -3.685 H3B  BZA 28 
BZA H1   H1   H 0 1 N N N 2.858  -5.532 4.403  -2.217 -1.490 -3.439 H1   BZA 29 
BZA H2A  H2A  H 0 1 N N N 4.722  -2.916 3.445  -3.222 0.153  -1.880 H2A  BZA 30 
BZA H1A  H1A  H 0 1 N N N 5.439  -1.036 1.989  -3.613 0.193  0.504  H1A  BZA 31 
BZA H5A  H5A  H 0 1 N N N 0.027  -0.137 1.071  1.944  -0.120 0.878  H5A  BZA 32 
BZA H6A  H6A  H 0 1 N N N -0.513 1.680  -0.469 2.868  -0.161 3.168  H6A  BZA 33 
BZA H7A  H7A  H 0 1 N N N 0.218  3.565  -1.924 2.493  -0.126 5.566  H7A  BZA 34 
BZA H8A  H8A  H 0 1 N N N 2.642  4.054  -2.195 0.237  0.007  6.504  H8A  BZA 35 
BZA H9A  H9A  H 0 1 N N N 4.337  2.656  -1.038 -1.724 0.109  5.079  H9A  BZA 36 
BZA H10  H10  H 0 1 N N N 4.891  0.810  0.485  -2.693 0.151  2.806  H10  BZA 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 
BZA C4C C9C  SING N N 1  
BZA C4C C4A  SING N N 2  
BZA C4C H4C1 SING N N 3  
BZA C4C H4C2 SING N N 4  
BZA C9C O3   SING N N 5  
BZA C9C C8B  SING N N 6  
BZA C9C H9C  SING N N 7  
BZA O3  H3   SING N N 8  
BZA C8B O2   SING N N 9  
BZA C8B C3B  SING N N 10 
BZA C8B H8B  SING N N 11 
BZA O2  HO2  SING N N 12 
BZA C3B O1   SING N N 13 
BZA C3B C3A  SING N N 14 
BZA C3B H3B  SING N N 15 
BZA O1  H1   SING N N 16 
BZA C3A C2A  DOUB Y N 17 
BZA C3A C4A  SING Y N 18 
BZA C2A C1A  SING Y N 19 
BZA C2A H2A  SING N N 20 
BZA C4A C4B  DOUB Y N 21 
BZA C1A C11  DOUB Y N 22 
BZA C1A H1A  SING N N 23 
BZA C5A C4B  SING Y N 24 
BZA C5A C5B  DOUB Y N 25 
BZA C5A H5A  SING N N 26 
BZA C4B C11  SING Y N 27 
BZA C6A C7A  DOUB Y N 28 
BZA C6A C5B  SING Y N 29 
BZA C6A H6A  SING N N 30 
BZA C7A C8A  SING Y N 31 
BZA C7A H7A  SING N N 32 
BZA C8A C9A  DOUB Y N 33 
BZA C8A H8A  SING N N 34 
BZA C5B C9B  SING Y N 35 
BZA C9B C9A  SING Y N 36 
BZA C9B C10  DOUB Y N 37 
BZA C11 C10  SING Y N 38 
BZA C9A H9A  SING N N 39 
BZA 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 
BZA SMILES           ACDLabs              10.04 OC4c2c(c1cc3c(cc1cc2)cccc3)CC(O)C4O                                                                                    
BZA InChI            InChI                1.02b InChI=1/C18H16O3/c19-16-9-15-13(17(20)18(16)21)6-5-12-7-10-3-1-2-4-11(10)8-14(12)15/h1-8,16-21H,9H2/t16-,17-,18-/m0/s1 
BZA InChIKey         InChI                1.02b XKOJNRIIGYARBJ-BZSNNMDCBC                                                                                              
BZA SMILES_CANONICAL CACTVS               3.341 O[C@H]1Cc2c(ccc3cc4ccccc4cc23)[C@H](O)[C@H]1O                                                                          
BZA SMILES           CACTVS               3.341 O[CH]1Cc2c(ccc3cc4ccccc4cc23)[CH](O)[CH]1O                                                                             
BZA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2cc3c(ccc4c3C[C@@H]([C@@H]([C@H]4O)O)O)cc2c1                                                                      
BZA SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2cc3c(ccc4c3CC(C(C4O)O)O)cc2c1                                                                                    
# 
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 
BZA "SYSTEMATIC NAME" ACDLabs              10.04 (2S,3S,4S)-1,2,3,4-tetrahydrotetraphene-2,3,4-triol         
BZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4S)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol 
# 
