data_113
# 
_chem_comp.id                                    113 
_chem_comp.name                                  "7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-12-07 
_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                        322.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     113 
_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        1HLK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
113 C1   C1   C 0 1 Y N N 3.724  12.267 -1.891 1.720  0.196  -3.258 C1   113 1  
113 C2   C2   C 0 1 Y N N 4.147  12.957 -0.755 2.281  0.175  -1.997 C2   113 2  
113 C3   C3   C 0 1 Y N N 3.270  13.127 0.315  1.474  0.043  -0.870 C3   113 3  
113 C4   C4   C 0 1 Y N N 1.974  12.561 0.281  0.086  -0.069 -1.024 C4   113 4  
113 C5   C5   C 0 1 Y N N 1.521  11.947 -0.927 -0.490 -0.050 -2.310 C5   113 5  
113 C6   C6   C 0 1 Y N N 2.431  11.769 -1.993 0.336  0.084  -3.426 C6   113 6  
113 O8   O8   O 0 1 Y N N 3.701  13.861 1.399  2.008  0.022  0.365  O8   113 7  
113 C9   C9   C 0 1 Y N N 2.963  13.957 2.556  1.270  -0.100 1.481  C9   113 8  
113 C10  C10  C 0 1 Y N N 1.697  13.487 2.654  -0.068 -0.213 1.441  C10  113 9  
113 C11  C11  C 0 1 Y N N 1.161  12.652 1.521  -0.738 -0.207 0.186  C11  113 10 
113 C12  C12  C 0 1 N N N 3.678  14.636 3.699  1.989  -0.108 2.812  C12  113 11 
113 C13  C13  C 0 1 N N S 2.675  15.277 4.669  0.975  0.121  3.933  C13  113 12 
113 O14  O14  O 0 1 N N N 1.622  14.361 4.953  -0.096 -0.811 3.779  O14  113 13 
113 C15  C15  C 0 1 N N R 0.850  13.819 3.880  -0.892 -0.347 2.693  C15  113 14 
113 O16  O16  O 0 1 N N N 2.134  11.120 -3.181 -0.201 0.105  -4.671 O16  113 15 
113 O17  O17  O 0 1 N N N 4.557  12.047 -2.969 2.521  0.326  -4.348 O17  113 16 
113 C18  C18  C 0 1 N N N 0.131  11.498 -1.132 -1.949 -0.169 -2.473 C18  113 17 
113 O19  O19  O 0 1 N N N -0.028 10.172 -1.273 -2.719 0.936  -2.484 O19  113 18 
113 O20  O20  O 0 1 N N N -0.266 14.648 3.577  -1.446 0.926  3.028  O20  113 19 
113 C22  C22  C 0 1 N N N -1.508 14.442 4.207  -2.229 0.738  4.209  C22  113 20 
113 C26  C26  C 0 1 N N N 3.311  15.702 5.996  1.649  -0.091 5.291  C26  113 21 
113 O30  O30  O 0 1 N N N -0.797 12.270 -1.174 -2.459 -1.265 -2.599 O30  113 22 
113 O31  O31  O 0 1 N N N 0.100  12.097 1.678  -1.951 -0.311 0.116  O31  113 23 
113 H2   H2   H 0 1 N N N 5.170  13.366 -0.703 3.352  0.263  -1.883 H2   113 24 
113 H121 1H12 H 0 0 N N N 4.429  15.376 3.334  2.735  0.686  2.827  H121 113 25 
113 H122 2H12 H 0 0 N N N 4.371  13.938 4.225  2.479  -1.071 2.955  H122 113 26 
113 H13  H13  H 0 1 N N N 2.290  16.192 4.162  0.587  1.138  3.873  H13  113 27 
113 H15  H15  H 0 1 N N N 0.442  12.841 4.228  -1.702 -1.054 2.514  H15  113 28 
113 H16  H16  H 0 1 N N N 1.250  10.780 -3.251 -0.231 -0.811 -4.979 H16  113 29 
113 H17  H17  H 0 1 N N N 4.269  11.577 -3.743 2.766  -0.567 -4.623 H17  113 30 
113 H19  H19  H 0 1 N N N -0.923 9.883  -1.405 -3.677 0.857  -2.592 H19  113 31 
113 H221 1H22 H 0 0 N N N -1.347 14.466 5.310  -2.674 1.688  4.505  H221 113 32 
113 H222 2H22 H 0 0 N N N -2.382 15.092 3.970  -3.018 0.013  4.010  H222 113 33 
113 H223 3H22 H 0 0 N N N -1.809 13.381 4.044  -1.591 0.370  5.013  H223 113 34 
113 H261 1H26 H 0 0 N N N 4.182  16.376 5.822  0.919  0.060  6.086  H261 113 35 
113 H262 2H26 H 0 0 N N N 2.583  16.168 6.700  2.041  -1.106 5.346  H262 113 36 
113 H263 3H26 H 0 0 N N N 3.837  14.845 6.477  2.465  0.621  5.406  H263 113 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 
113 C1  C2   DOUB Y N 1  
113 C1  C6   SING Y N 2  
113 C1  O17  SING N N 3  
113 C2  C3   SING Y N 4  
113 C2  H2   SING N N 5  
113 C3  C4   DOUB Y N 6  
113 C3  O8   SING Y N 7  
113 C4  C5   SING Y N 8  
113 C4  C11  SING Y N 9  
113 C5  C6   DOUB Y N 10 
113 C5  C18  SING N N 11 
113 C6  O16  SING N N 12 
113 O8  C9   SING Y N 13 
113 C9  C10  DOUB Y N 14 
113 C9  C12  SING N N 15 
113 C10 C11  SING Y N 16 
113 C10 C15  SING N N 17 
113 C11 O31  DOUB N N 18 
113 C12 C13  SING N N 19 
113 C12 H121 SING N N 20 
113 C12 H122 SING N N 21 
113 C13 O14  SING N N 22 
113 C13 C26  SING N N 23 
113 C13 H13  SING N N 24 
113 O14 C15  SING N N 25 
113 C15 O20  SING N N 26 
113 C15 H15  SING N N 27 
113 O16 H16  SING N N 28 
113 O17 H17  SING N N 29 
113 C18 O19  SING N N 30 
113 C18 O30  DOUB N N 31 
113 O19 H19  SING N N 32 
113 O20 C22  SING N N 33 
113 C22 H221 SING N N 34 
113 C22 H222 SING N N 35 
113 C22 H223 SING N N 36 
113 C26 H261 SING N N 37 
113 C26 H262 SING N N 38 
113 C26 H263 SING N N 39 
# 
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 
113 SMILES           ACDLabs              10.04 O=C(O)c2c1C(=O)C3=C(Oc1cc(O)c2O)CC(OC3OC)C                                                                                               
113 InChI            InChI                1.02b InChI=1/C15H14O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h4-5,15-17H,3H2,1-2H3,(H,19,20)/t5-,15+/m0/s1/f/h19H 
113 InChIKey         InChI                1.02b RSFJMLCZHPZXCW-FAEONYTDDL                                                                                                                
113 SMILES_CANONICAL CACTVS               3.341 CO[C@@H]1O[C@@H](C)CC2=C1C(=O)c3c(O2)cc(O)c(O)c3C(O)=O                                                                                   
113 SMILES           CACTVS               3.341 CO[CH]1O[CH](C)CC2=C1C(=O)c3c(O2)cc(O)c(O)c3C(O)=O                                                                                       
113 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1CC2=C([C@@H](O1)OC)C(=O)c3c(cc(c(c3C(=O)O)O)O)O2                                                                                  
113 SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC2=C(C(O1)OC)C(=O)c3c(cc(c(c3C(=O)O)O)O)O2                                                                                           
# 
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 
113 "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid" 
113 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylic acid"     
# 
