data_9TA
# 
_chem_comp.id                                    9TA 
_chem_comp.name                                  1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ETHYLAMINO]-ANTHRAQUINONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C14 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-07-28 
_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                        208.212 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9TA 
_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        ? 
_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 
9TA C1  C1  C 0 1 Y N N 13.610 1.040  15.150 2.379  1.416  0.227  C1  9TA 1  
9TA C2  C2  C 0 1 Y N N 14.093 0.476  16.328 3.579  0.764  0.404  C2  9TA 2  
9TA C3  C3  C 0 1 Y N N 14.999 -0.579 16.273 3.651  -0.622 0.352  C3  9TA 3  
9TA C4  C4  C 0 1 Y N N 15.428 -1.064 15.041 2.519  -1.372 0.119  C4  9TA 4  
9TA C5  C5  C 0 1 Y N N 15.290 -0.925 10.084 -2.345 -1.466 0.368  C5  9TA 5  
9TA C6  C6  C 0 1 Y N N 14.821 -0.354 8.906  -3.504 -0.726 0.674  C6  9TA 6  
9TA C7  C7  C 0 1 Y N N 13.903 0.687  8.962  -3.626 0.569  0.380  C7  9TA 7  
9TA C8  C8  C 0 1 Y N N 13.494 1.194  10.193 -2.561 1.338  -0.355 C8  9TA 8  
9TA C9  C9  C 0 1 N N N 13.533 1.156  12.674 -0.071 1.356  -0.198 C9  9TA 9  
9TA O9  O9  O 0 1 N N N 12.709 2.083  12.719 -0.100 2.700  -0.394 O9  9TA 10 
9TA C10 C10 C 0 1 N N N 15.374 -1.034 12.561 0.061  -1.501 -0.323 C10 9TA 11 
9TA O10 O10 O 0 1 N N N 16.192 -1.965 12.508 0.085  -2.643 -0.749 O10 9TA 12 
9TA C11 C11 C 0 1 Y N N 14.026 0.545  13.918 -1.202 -0.800 -0.032 C11 9TA 13 
9TA C12 C12 C 0 1 Y N N 14.944 -0.503 13.863 -1.227 0.660  -0.178 C12 9TA 14 
9TA C13 C13 C 0 1 Y N N 13.978 0.634  11.373 1.215  0.676  -0.017 C13 9TA 15 
9TA C14 C14 C 0 1 Y N N 14.868 -0.436 11.318 1.294  -0.732 -0.066 C14 9TA 16 
9TA H1  H1  H 0 1 N N N 13.853 2.118  15.292 2.337  2.494  0.272  H1  9TA 17 
9TA H2  H2  H 0 1 N N N 14.533 1.287  16.952 4.475  1.338  0.587  H2  9TA 18 
9TA H3  H3  H 0 1 N N N 15.896 -0.305 16.876 4.601  -1.115 0.495  H3  9TA 19 
9TA H4  H4  H 0 1 N N N 16.535 -0.971 15.128 2.580  -2.450 0.080  H4  9TA 20 
9TA H5  H5  H 0 1 N N N 15.078 -2.019 10.046 -2.349 -2.543 0.447  H5  9TA 21 
9TA H6  H6  H 0 1 N N N 15.696 -0.022 8.300  -4.325 -1.226 1.165  H6  9TA 22 
9TA H7  H7  H 0 1 N N N 14.290 1.531  8.345  -4.524 1.087  0.683  H7  9TA 23 
9TA H8  H8  H 0 1 N N N 13.709 2.287  10.207 -2.810 1.377  -1.415 H8  9TA 24 
# 
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 
9TA C1  C2  SING Y N 1  
9TA C1  C13 DOUB Y N 2  
9TA C1  H1  SING N N 3  
9TA C2  C3  DOUB Y N 4  
9TA C2  H2  SING N N 5  
9TA C3  C4  SING Y N 6  
9TA C3  H3  SING N N 7  
9TA C4  C14 DOUB Y N 8  
9TA C4  H4  SING N N 9  
9TA C5  C6  DOUB Y N 10 
9TA C5  C11 SING Y N 11 
9TA C5  H5  SING N N 12 
9TA C6  C7  SING Y N 13 
9TA C6  H6  SING N N 14 
9TA C7  C8  DOUB Y N 15 
9TA C7  H7  SING N N 16 
9TA C8  C12 SING Y N 17 
9TA C8  H8  SING N N 18 
9TA C9  O9  DOUB N N 19 
9TA C9  C12 SING N N 20 
9TA C9  C13 SING N N 21 
9TA C10 O10 DOUB N N 22 
9TA C10 C11 SING N N 23 
9TA C10 C14 SING N N 24 
9TA C11 C12 DOUB Y N 25 
9TA C13 C14 SING Y N 26 
# 
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 
9TA SMILES           ACDLabs              10.04 O=C2c1c(cccc1)C(=O)c3c2cccc3                                          
9TA InChI            InChI                1.02b InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H 
9TA InChIKey         InChI                1.02b RZVHIXYEVGDQDX-UHFFFAOYAA                                             
9TA SMILES_CANONICAL CACTVS               3.341 O=C1c2ccccc2C(=O)c3ccccc13                                            
9TA SMILES           CACTVS               3.341 O=C1c2ccccc2C(=O)c3ccccc13                                            
9TA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(=O)c3ccccc3C2=O                                          
9TA SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(=O)c3ccccc3C2=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 
9TA "SYSTEMATIC NAME" ACDLabs              10.04 anthracene-9,10-dione 
9TA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 anthracene-9,10-dione 
# 
