data_697
# 
_chem_comp.id                                    697 
_chem_comp.name                                  5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-17 
_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                        251.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     697 
_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        1X76 
_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 
697 C1  C1  C 0 1 Y N N 25.880 35.929 41.554 0.004  -0.007 4.811  C1  697 1  
697 C2  C2  C 0 1 Y N N 27.156 35.532 42.084 -1.245 -0.017 4.206  C2  697 2  
697 C3  C3  C 0 1 Y N N 28.324 35.642 41.263 -1.347 -0.012 2.831  C3  697 3  
697 C4  C4  C 0 1 Y N N 28.197 36.148 39.918 -0.191 -0.008 2.047  C4  697 4  
697 C5  C5  C 0 1 Y N N 26.912 36.540 39.404 1.062  -0.004 2.660  C5  697 5  
697 C6  C6  C 0 1 Y N N 25.750 36.430 40.222 1.156  -0.004 4.035  C6  697 6  
697 O11 O11 O 0 1 N N N 24.757 35.829 42.336 0.100  -0.007 6.166  O11 697 7  
697 C12 C12 C 0 1 Y N N 29.386 36.307 39.013 -0.296 -0.008 0.573  C12 697 8  
697 C13 C13 C 0 1 Y N N 30.552 35.508 39.009 -1.456 -0.016 -0.124 C13 697 9  
697 C14 C14 C 0 1 Y N N 31.323 36.110 37.980 -1.078 -0.009 -1.540 C14 697 10 
697 C15 C15 C 0 1 Y N N 30.561 37.223 37.444 0.326  -0.005 -1.557 C15 697 11 
697 O16 O16 O 0 1 Y N N 29.387 37.300 38.105 0.748  -0.004 -0.277 O16 697 12 
697 C17 C17 C 0 1 Y N N 32.615 35.845 37.417 -1.796 -0.011 -2.737 C17 697 13 
697 C18 C18 C 0 1 Y N N 33.116 36.675 36.354 -1.122 -0.009 -3.945 C18 697 14 
697 C19 C19 C 0 1 Y N N 32.342 37.765 35.848 0.265  -0.005 -3.975 C19 697 15 
697 C20 C20 C 0 1 Y N N 31.061 38.021 36.411 0.997  -0.002 -2.788 C20 697 16 
697 O23 O23 O 0 1 N N N 34.351 36.424 35.817 -1.823 -0.010 -5.111 O23 697 17 
697 C7  C7  C 0 1 N N N 30.268 39.109 35.924 2.429  0.000  -2.827 C7  697 18 
697 N27 N27 N 0 1 N N N 29.605 39.985 35.567 3.564  0.003  -2.858 N27 697 19 
697 H2  H2  H 0 1 N N N 27.238 35.146 43.114 -2.138 -0.020 4.813  H2  697 20 
697 H3  H3  H 0 1 N N N 29.308 35.341 41.661 -2.319 -0.015 2.361  H3  697 21 
697 H5  H5  H 0 1 N N N 26.817 36.928 38.376 1.959  -0.001 2.057  H5  697 22 
697 H6  H6  H 0 1 N N N 24.763 36.729 39.830 2.126  -0.001 4.510  H6  697 23 
697 H11 H11 H 0 1 N N N 23.914 36.091 41.986 0.117  0.918  6.445  H11 697 24 
697 H13 H13 H 0 1 N N N 30.797 34.640 39.644 -2.458 -0.021 0.279  H13 697 25 
697 H17 H17 H 0 1 N N N 33.221 35.007 37.800 -2.876 -0.014 -2.720 H17 697 26 
697 H19 H19 H 0 1 N N N 32.728 38.401 35.033 0.781  -0.003 -4.923 H19 697 27 
697 H23 H23 H 0 1 N N N 34.682 36.972 35.115 -1.969 0.915  -5.350 H23 697 28 
# 
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 
697 C1  C2  DOUB Y N 1  
697 C1  C6  SING Y N 2  
697 C1  O11 SING N N 3  
697 C2  C3  SING Y N 4  
697 C2  H2  SING N N 5  
697 C3  C4  DOUB Y N 6  
697 C3  H3  SING N N 7  
697 C4  C5  SING Y N 8  
697 C4  C12 SING N N 9  
697 C5  C6  DOUB Y N 10 
697 C5  H5  SING N N 11 
697 C6  H6  SING N N 12 
697 O11 H11 SING N N 13 
697 C12 C13 DOUB Y N 14 
697 C12 O16 SING Y N 15 
697 C13 C14 SING Y N 16 
697 C13 H13 SING N N 17 
697 C14 C15 DOUB Y N 18 
697 C14 C17 SING Y N 19 
697 C15 O16 SING Y N 20 
697 C15 C20 SING Y N 21 
697 C17 C18 DOUB Y N 22 
697 C17 H17 SING N N 23 
697 C18 C19 SING Y N 24 
697 C18 O23 SING N N 25 
697 C19 C20 DOUB Y N 26 
697 C19 H19 SING N N 27 
697 C20 C7  SING N N 28 
697 O23 H23 SING N N 29 
697 C7  N27 TRIP N N 30 
# 
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 
697 SMILES           ACDLabs              10.04 N#Cc3cc(O)cc1c3oc(c1)c2ccc(O)cc2                                                      
697 InChI            InChI                1.02b InChI=1/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H 
697 InChIKey         InChI                1.02b GGEKOZPXKBYLNK-UHFFFAOYAR                                                             
697 SMILES_CANONICAL CACTVS               3.341 Oc1ccc(cc1)c2oc3c(cc(O)cc3C#N)c2                                                      
697 SMILES           CACTVS               3.341 Oc1ccc(cc1)c2oc3c(cc(O)cc3C#N)c2                                                      
697 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2cc3cc(cc(c3o2)C#N)O)O                                                      
697 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2cc3cc(cc(c3o2)C#N)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 
697 "SYSTEMATIC NAME" ACDLabs              10.04 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile 
697 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile 
# 
