data_MNX
# 
_chem_comp.id                                    MNX 
_chem_comp.name                                  1,8-DI-HYDROXY-4-NITRO-XANTHEN-9-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H7 N O6" 
_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                        273.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MNX 
_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        1M2Q 
_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 
MNX C1   C1   C 0  1 Y N N 26.650 3.579  16.384 3.177  -0.123 0.158  C1   MNX 1  
MNX C2   C2   C 0  1 Y N N 25.952 4.813  16.172 1.801  -0.061 -0.082 C2   MNX 2  
MNX C3   C3   C 0  1 Y N N 25.311 5.464  17.285 1.030  -1.229 -0.184 C3   MNX 3  
MNX C4   C4   C 0  1 Y N N 25.345 4.872  18.572 1.665  -2.454 0.028  C4   MNX 4  
MNX C5   C5   C 0  1 Y N N 26.031 3.649  18.775 3.015  -2.508 0.297  C5   MNX 5  
MNX C6   C6   C 0  1 Y N N 26.676 3.000  17.684 3.779  -1.355 0.356  C6   MNX 6  
MNX O13  O13  O 0  1 Y N N 24.624 6.655  17.108 -0.275 -1.227 -0.478 O13  MNX 7  
MNX C14  C14  C 0  1 Y N N 24.525 7.313  15.872 -0.952 -0.109 -0.192 C14  MNX 8  
MNX C15  C15  C 0  1 Y N N 25.144 6.756  14.702 -0.355 1.158  -0.111 C15  MNX 9  
MNX C16  C16  C 0  1 Y N N 25.895 5.474  14.839 1.116  1.240  -0.244 C16  MNX 10 
MNX C22  C22  C 0  1 Y N N 25.029 7.439  13.448 -1.120 2.304  0.116  C22  MNX 11 
MNX C23  C23  C 0  1 Y N N 24.310 8.650  13.367 -2.484 2.181  0.327  C23  MNX 12 
MNX C24  C24  C 0  1 Y N N 23.695 9.197  14.519 -3.072 0.929  0.295  C24  MNX 13 
MNX C25  C25  C 0  1 Y N N 23.797 8.542  15.772 -2.327 -0.200 0.036  C25  MNX 14 
MNX O16  O16  O 0  1 N N N 26.445 4.949  13.856 1.707  2.282  -0.462 O16  MNX 15 
MNX O1   O1   O 0  1 N N N 27.287 2.914  15.334 3.915  1.015  0.203  O1   MNX 16 
MNX O22  O22  O 0  1 N N N 25.610 6.945  12.281 -0.533 3.527  0.130  O22  MNX 17 
MNX N25  N25  N 1  1 N N N 23.147 9.142  16.920 -2.990 -1.524 0.001  N25  MNX 18 
MNX O2B  O2B  O -1 1 N N N 23.203 8.565  18.160 -4.188 -1.610 0.199  O2B  MNX 19 
MNX O2A  O2A  O 0  1 N N N 22.459 10.314 16.769 -2.336 -2.526 -0.227 O2A  MNX 20 
MNX HC4  HC4  H 0  1 N N N 24.836 5.364  19.418 1.093  -3.368 -0.020 HC4  MNX 21 
MNX HC5  HC5  H 0  1 N N N 26.063 3.202  19.783 3.486  -3.466 0.464  HC5  MNX 22 
MNX HC6  HC6  H 0  1 N N N 27.199 2.043  17.847 4.838  -1.416 0.556  HC6  MNX 23 
MNX HC23 HC23 H 0  0 N N N 24.228 9.172  12.399 -3.085 3.058  0.517  HC23 MNX 24 
MNX HC24 HC24 H 0  0 N N N 23.131 10.142 14.440 -4.133 0.836  0.475  HC24 MNX 25 
MNX HO1  HO1  H 0  1 N N N 27.750 2.096  15.475 4.227  1.181  -0.697 HO1  MNX 26 
MNX HO22 HO22 H 0  0 N N N 25.534 7.398  11.449 -0.560 3.861  -0.777 HO22 MNX 27 
# 
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 
MNX C1  C2   DOUB Y N 1  
MNX C1  C6   SING Y N 2  
MNX C1  O1   SING N N 3  
MNX C2  C3   SING Y N 4  
MNX C2  C16  SING Y N 5  
MNX C3  C4   DOUB Y N 6  
MNX C3  O13  SING Y N 7  
MNX C4  C5   SING Y N 8  
MNX C4  HC4  SING N N 9  
MNX C5  C6   DOUB Y N 10 
MNX C5  HC5  SING N N 11 
MNX C6  HC6  SING N N 12 
MNX O13 C14  SING Y N 13 
MNX C14 C15  DOUB Y N 14 
MNX C14 C25  SING Y N 15 
MNX C15 C16  SING Y N 16 
MNX C15 C22  SING Y N 17 
MNX C16 O16  DOUB N N 18 
MNX C22 C23  DOUB Y N 19 
MNX C22 O22  SING N N 20 
MNX C23 C24  SING Y N 21 
MNX C23 HC23 SING N N 22 
MNX C24 C25  DOUB Y N 23 
MNX C24 HC24 SING N N 24 
MNX C25 N25  SING N N 25 
MNX O1  HO1  SING N N 26 
MNX O22 HO22 SING N N 27 
MNX N25 O2B  SING N N 28 
MNX N25 O2A  DOUB N N 29 
# 
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 
MNX SMILES           ACDLabs              10.04 "[O-][N+](=O)c2ccc(O)c1C(=O)c3c(O)cccc3Oc12"                                               
MNX SMILES_CANONICAL CACTVS               3.341 "Oc1cccc2Oc3c(c(O)ccc3[N+]([O-])=O)C(=O)c12"                                               
MNX SMILES           CACTVS               3.341 "Oc1cccc2Oc3c(c(O)ccc3[N+]([O-])=O)C(=O)c12"                                               
MNX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c2c(c1)Oc3c(ccc(c3C2=O)O)[N+](=O)[O-])O"                                             
MNX SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c2c(c1)Oc3c(ccc(c3C2=O)O)[N+](=O)[O-])O"                                             
MNX InChI            InChI                1.03  "InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H" 
MNX InChIKey         InChI                1.03  ZOHCDJRFYXKEQW-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 
MNX "SYSTEMATIC NAME" ACDLabs              10.04 1,8-dihydroxy-4-nitro-9H-xanthen-9-one 
MNX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,8-dihydroxy-4-nitro-xanthen-9-one    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MNX "Create component"  2002-07-15 RCSB 
MNX "Modify descriptor" 2011-06-04 RCSB 
# 
