data_MNY
# 
_chem_comp.id                                    MNY 
_chem_comp.name                                  5,8-DI-AMINO-1,4-DIHYDROXY-ANTHRAQUINONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-15 
_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                        270.240 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MNY 
_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        1M2R 
_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 
MNY C1   C1   C 0 1 Y N N 21.513 7.672  21.581 1.395  0.069  -2.459 C1   MNY 1  
MNY C2   C2   C 0 1 Y N N 22.026 7.757  20.236 0.704  -0.069 -1.255 C2   MNY 2  
MNY C3   C3   C 0 1 Y N N 23.001 6.796  19.784 -0.705 -0.068 -1.254 C3   MNY 3  
MNY C4   C4   C 0 1 Y N N 23.454 5.780  20.692 -1.397 0.073  -2.458 C4   MNY 4  
MNY C5   C5   C 0 1 Y N N 22.934 5.721  22.006 -0.689 0.212  -3.650 C5   MNY 5  
MNY C6   C6   C 0 1 Y N N 21.977 6.662  22.448 0.687  0.209  -3.651 C6   MNY 6  
MNY C13  C13  C 0 1 N N N 23.540 6.883  18.389 -1.435 -0.217 0.018  C13  MNY 7  
MNY C14  C14  C 0 1 Y N N 23.060 7.947  17.451 -0.705 -0.060 1.287  C14  MNY 8  
MNY C15  C15  C 0 1 Y N N 22.077 8.905  17.902 0.706  -0.054 1.286  C15  MNY 9  
MNY C16  C16  C 0 1 N N N 21.539 8.817  19.295 1.435  -0.217 0.017  C16  MNY 10 
MNY C22  C22  C 0 1 Y N N 21.619 9.920  16.997 1.398  0.090  2.492  C22  MNY 11 
MNY C23  C23  C 0 1 Y N N 22.145 9.981  15.689 0.688  0.238  3.686  C23  MNY 12 
MNY C24  C24  C 0 1 Y N N 23.109 9.053  15.248 -0.686 0.236  3.687  C24  MNY 13 
MNY C25  C25  C 0 1 Y N N 23.575 8.042  16.108 -1.396 0.087  2.493  C25  MNY 14 
MNY O16  O16  O 0 1 N N N 20.698 9.638  19.681 2.626  -0.465 0.018  O16  MNY 15 
MNY O13  O13  O 0 1 N N N 24.385 6.058  17.999 -2.626 -0.466 0.019  O13  MNY 16 
MNY O1   O1   O 0 1 N N N 20.563 8.585  22.065 2.752  0.069  -2.470 O1   MNY 17 
MNY N22  N22  N 0 1 N N N 20.661 10.875 17.378 2.785  0.092  2.502  N22  MNY 18 
MNY N25  N25  N 0 1 N N N 24.564 7.119  15.605 -2.784 0.087  2.504  N25  MNY 19 
MNY O4   O4   O 0 1 N N N 24.430 4.799  20.293 -2.753 0.076  -2.467 O4   MNY 20 
MNY HC5  HC5  H 0 1 N N N 23.279 4.931  22.695 -1.225 0.322  -4.582 HC5  MNY 21 
MNY HC6  HC6  H 0 1 N N N 21.589 6.608  23.479 1.223  0.317  -4.583 HC6  MNY 22 
MNY HC23 HC23 H 0 0 N N N 21.797 10.768 14.999 1.224  0.354  4.617  HC23 MNY 23 
MNY HC24 HC24 H 0 0 N N N 23.503 9.119  14.220 -1.221 0.349  4.618  HC24 MNY 24 
MNY HO1  HO1  H 0 1 N N N 20.225 8.529  22.951 3.032  0.988  -2.365 HO1  MNY 25 
MNY H221 1H22 H 0 0 N N N 21.001 11.339 18.221 3.264  -0.067 3.329  H221 MNY 26 
MNY H222 2H22 H 0 0 N N N 20.335 11.597 16.735 3.276  0.251  1.680  H222 MNY 27 
MNY H251 1H25 H 0 0 N N N 24.203 6.174  15.735 -3.275 0.248  1.683  H251 MNY 28 
MNY H252 2H25 H 0 0 N N N 24.928 7.186  14.655 -3.262 -0.074 3.332  H252 MNY 29 
MNY HO4  HO4  H 0 1 N N N 24.730 4.127  20.894 -3.031 0.997  -2.362 HO4  MNY 30 
# 
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 
MNY C1  C2   DOUB Y N 1  
MNY C1  C6   SING Y N 2  
MNY C1  O1   SING N N 3  
MNY C2  C3   SING Y N 4  
MNY C2  C16  SING N N 5  
MNY C3  C4   DOUB Y N 6  
MNY C3  C13  SING N N 7  
MNY C4  C5   SING Y N 8  
MNY C4  O4   SING N N 9  
MNY C5  C6   DOUB Y N 10 
MNY C5  HC5  SING N N 11 
MNY C6  HC6  SING N N 12 
MNY C13 C14  SING N N 13 
MNY C13 O13  DOUB N N 14 
MNY C14 C15  DOUB Y N 15 
MNY C14 C25  SING Y N 16 
MNY C15 C16  SING N N 17 
MNY C15 C22  SING Y N 18 
MNY C16 O16  DOUB N N 19 
MNY C22 C23  DOUB Y N 20 
MNY C22 N22  SING N N 21 
MNY C23 C24  SING Y N 22 
MNY C23 HC23 SING N N 23 
MNY C24 C25  DOUB Y N 24 
MNY C24 HC24 SING N N 25 
MNY C25 N25  SING N N 26 
MNY O1  HO1  SING N N 27 
MNY N22 H221 SING N N 28 
MNY N22 H222 SING N N 29 
MNY N25 H251 SING N N 30 
MNY N25 H252 SING N N 31 
MNY O4  HO4  SING N N 32 
# 
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 
MNY SMILES           ACDLabs              10.04 "O=C2c1c(c(N)ccc1N)C(=O)c3c2c(O)ccc3O"                                                                
MNY SMILES_CANONICAL CACTVS               3.341 "Nc1ccc(N)c2C(=O)c3c(O)ccc(O)c3C(=O)c12"                                                              
MNY SMILES           CACTVS               3.341 "Nc1ccc(N)c2C(=O)c3c(O)ccc(O)c3C(=O)c12"                                                              
MNY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)N"                                                              
MNY SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)N"                                                              
MNY InChI            InChI                1.03  "InChI=1S/C14H10N2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H,15-16H2" 
MNY InChIKey         InChI                1.03  QVEMRPAUHFWHRV-UHFFFAOYSA-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 
MNY "SYSTEMATIC NAME" ACDLabs              10.04 1,4-diamino-5,8-dihydroxyanthracene-9,10-dione  
MNY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,4-diamino-5,8-dihydroxy-anthracene-9,10-dione 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MNY "Create component"  2002-07-15 RCSB 
MNY "Modify descriptor" 2011-06-04 RCSB 
# 
