data_FLV
# 
_chem_comp.id                                    FLV 
_chem_comp.name                                  FLAVIOLIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2,5,7-TRIHYDROXYNAPHTHOQUINONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-14 
_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                        206.152 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FLV 
_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        1T93 
_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 
FLV OAB OAB O 0 1 N N N 51.841 75.116 59.084 -2.471 -0.017 -1.517 OAB FLV 1  
FLV CAM CAM C 0 1 N N N 50.733 74.602 59.245 -1.270 -0.007 -1.335 CAM FLV 2  
FLV CAN CAN C 0 1 Y N N 50.282 73.610 58.381 -0.726 -0.005 0.039  CAN FLV 3  
FLV CAH CAH C 0 1 Y N N 51.039 73.264 57.262 -1.573 -0.019 1.138  CAH FLV 4  
FLV CAI CAI C 0 1 Y N N 50.570 72.304 56.369 -1.038 -0.012 2.427  CAI FLV 5  
FLV OAC OAC O 0 1 N N N 51.305 71.985 55.269 -1.868 -0.021 3.501  OAC FLV 6  
FLV CAF CAF C 0 1 Y N N 49.348 71.684 56.596 0.332  -0.002 2.617  CAF FLV 7  
FLV CAK CAK C 0 1 Y N N 48.591 72.021 57.717 1.193  0.007  1.523  CAK FLV 8  
FLV OAE OAE O 0 1 N N N 47.416 71.379 57.943 2.535  0.017  1.714  OAE FLV 9  
FLV CAO CAO C 0 1 Y N N 49.055 72.988 58.607 0.669  0.005  0.228  CAO FLV 10 
FLV CAL CAL C 0 1 N N N 48.281 73.375 59.700 1.560  0.015  -0.945 CAL FLV 11 
FLV OAA OAA O 0 1 N N N 47.196 72.839 59.918 2.767  0.024  -0.792 OAA FLV 12 
FLV CAG CAG C 0 1 N N N 48.729 74.375 60.559 0.992  0.012  -2.297 CAG FLV 13 
FLV CAJ CAJ C 0 1 N N N 49.957 74.990 60.334 -0.342 0.002  -2.489 CAJ FLV 14 
FLV OAD OAD O 0 1 N N N 50.388 75.977 61.165 -0.838 0.000  -3.748 OAD FLV 15 
FLV HAH HAH H 0 1 N N N 52.012 73.751 57.083 -2.643 -0.031 0.996  HAH FLV 16 
FLV HAC HAC H 0 1 N N N 50.985 71.330 54.660 -2.046 0.902  3.724  HAC FLV 17 
FLV HAF HAF H 0 1 N N N 48.979 70.924 55.886 0.735  -0.001 3.618  HAF FLV 18 
FLV HAE HAE H 0 1 N N N 46.900 71.609 58.707 2.819  -0.906 1.751  HAE FLV 19 
FLV HAG HAG H 0 1 N N N 48.110 74.681 61.419 1.652  0.019  -3.152 HAG FLV 20 
FLV HAD HAD H 0 1 N N N 49.859 76.242 61.908 -0.079 0.007  -4.348 HAD FLV 21 
# 
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 
FLV OAB CAM DOUB N N 1  
FLV CAM CAN SING N N 2  
FLV CAM CAJ SING N N 3  
FLV CAN CAH SING Y N 4  
FLV CAN CAO DOUB Y N 5  
FLV CAH CAI DOUB Y N 6  
FLV CAH HAH SING N N 7  
FLV CAI OAC SING N N 8  
FLV CAI CAF SING Y N 9  
FLV OAC HAC SING N N 10 
FLV CAF CAK DOUB Y N 11 
FLV CAF HAF SING N N 12 
FLV CAK OAE SING N N 13 
FLV CAK CAO SING Y N 14 
FLV OAE HAE SING N N 15 
FLV CAO CAL SING N N 16 
FLV CAL OAA DOUB N N 17 
FLV CAL CAG SING N N 18 
FLV CAG CAJ DOUB N N 19 
FLV CAG HAG SING N N 20 
FLV CAJ OAD SING N N 21 
FLV OAD HAD SING N N 22 
# 
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 
FLV SMILES           ACDLabs              10.04 O=C2c1c(O)cc(O)cc1C(=O)C(O)=C2                                          
FLV InChI            InChI                1.02b InChI=1/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H 
FLV InChIKey         InChI                1.02b RROPNRTUMVVUED-UHFFFAOYAS                                               
FLV SMILES_CANONICAL CACTVS               3.341 Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1                                          
FLV SMILES           CACTVS               3.341 Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1                                          
FLV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(c2c1C(=O)C(=CC2=O)O)O)O                                          
FLV SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(c2c1C(=O)C(=CC2=O)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 
FLV "SYSTEMATIC NAME" ACDLabs              10.04 2,5,7-trihydroxynaphthalene-1,4-dione 
FLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,5,7-trihydroxynaphthalene-1,4-dione 
# 
