data_797
# 
_chem_comp.id                                    797 
_chem_comp.name                                  3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-02 
_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                        277.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     797 
_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        1U3S 
_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 
797 C1  C1  C 0 1 Y N N 28.556 36.925 37.841 -0.287 -0.329 0.309  C1  797 1  
797 C2  C2  C 0 1 Y N N 28.827 36.357 39.140 -1.303 -1.089 -0.240 C2  797 2  
797 C3  C3  C 0 1 Y N N 27.776 36.196 40.093 -2.619 -0.601 -0.222 C3  797 3  
797 C4  C4  C 0 1 Y N N 26.394 36.622 39.733 -2.883 0.670  0.350  C4  797 4  
797 C5  C5  C 0 1 Y N N 26.135 37.180 38.450 -1.825 1.421  0.896  C5  797 5  
797 C6  C6  C 0 1 Y N N 27.210 37.329 37.520 -0.560 0.929  0.873  C6  797 6  
797 C10 C10 C 0 1 Y N N 28.048 35.640 41.379 -3.677 -1.349 -0.767 C10 797 7  
797 C11 C11 C 0 1 Y N N 26.974 35.493 42.312 -4.942 -0.852 -0.742 C11 797 8  
797 C12 C12 C 0 1 Y N N 25.643 35.900 41.962 -5.211 0.400  -0.179 C12 797 9  
797 C13 C13 C 0 1 Y N N 25.344 36.462 40.681 -4.199 1.159  0.363  C13 797 10 
797 O17 O17 O 0 1 N N N 24.631 35.738 42.895 -6.485 0.872  -0.168 O17 797 11 
797 C18 C18 C 0 1 Y N N 29.656 37.111 36.817 1.103  -0.842 0.297  C18 797 12 
797 C19 C19 C 0 1 Y N N 31.057 36.756 36.802 2.321  -0.059 0.034  C19 797 13 
797 C20 C20 C 0 1 Y N N 31.606 37.191 35.552 3.397  -0.956 0.128  C20 797 14 
797 O21 O21 O 0 1 Y N N 30.605 37.771 34.860 2.884  -2.168 0.419  O21 797 15 
797 N22 N22 N 0 1 Y N N 29.512 37.719 35.585 1.477  -2.074 0.518  N22 797 16 
797 C23 C23 C 0 1 Y N N 31.961 36.091 37.734 2.556  1.285  -0.261 C23 797 17 
797 C24 C24 C 0 1 Y N N 33.344 35.900 37.379 3.834  1.725  -0.459 C24 797 18 
797 C25 C25 C 0 1 Y N N 33.832 36.363 36.104 4.906  0.841  -0.368 C25 797 19 
797 C26 C26 C 0 1 Y N N 32.971 37.008 35.186 4.690  -0.495 -0.081 C26 797 20 
797 O30 O30 O 0 1 N N N 35.164 36.188 35.754 6.172  1.293  -0.566 O30 797 21 
797 H2  H2  H 0 1 N N N 29.849 36.042 39.407 -1.087 -2.053 -0.676 H2  797 22 
797 H5  H5  H 0 1 N N N 25.112 37.493 38.179 -2.020 2.389  1.334  H5  797 23 
797 H6  H6  H 0 1 N N N 26.995 37.766 36.530 0.246  1.511  1.294  H6  797 24 
797 H10 H10 H 0 1 N N N 29.071 35.329 41.647 -3.485 -2.318 -1.205 H10 797 25 
797 H11 H11 H 0 1 N N N 27.173 35.063 43.307 -5.751 -1.431 -1.162 H11 797 26 
797 H13 H13 H 0 1 N N N 24.315 36.768 40.427 -4.415 2.125  0.796  H13 797 27 
797 H17 H17 H 0 1 N N N 23.750 36.007 42.663 -6.605 1.369  -0.989 H17 797 28 
797 H23 H23 H 0 1 N N N 31.597 35.731 38.711 1.729  1.976  -0.333 H23 797 29 
797 H24 H24 H 0 1 N N N 34.029 35.399 38.083 4.014  2.765  -0.688 H24 797 30 
797 H26 H26 H 0 1 N N N 33.353 37.358 34.212 5.526  -1.176 -0.012 H26 797 31 
797 H30 H30 H 0 1 N N N 35.485 36.493 34.913 6.508  1.571  0.297  H30 797 32 
# 
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 
797 C1  C2  DOUB Y N 1  
797 C1  C6  SING Y N 2  
797 C1  C18 SING N N 3  
797 C2  C3  SING Y N 4  
797 C2  H2  SING N N 5  
797 C3  C4  DOUB Y N 6  
797 C3  C10 SING Y N 7  
797 C4  C5  SING Y N 8  
797 C4  C13 SING Y N 9  
797 C5  C6  DOUB Y N 10 
797 C5  H5  SING N N 11 
797 C6  H6  SING N N 12 
797 C10 C11 DOUB Y N 13 
797 C10 H10 SING N N 14 
797 C11 C12 SING Y N 15 
797 C11 H11 SING N N 16 
797 C12 C13 DOUB Y N 17 
797 C12 O17 SING N N 18 
797 C13 H13 SING N N 19 
797 O17 H17 SING N N 20 
797 C18 C19 SING Y N 21 
797 C18 N22 DOUB Y N 22 
797 C19 C20 DOUB Y N 23 
797 C19 C23 SING Y N 24 
797 C20 O21 SING Y N 25 
797 C20 C26 SING Y N 26 
797 O21 N22 SING Y N 27 
797 C23 C24 DOUB Y N 28 
797 C23 H23 SING N N 29 
797 C24 C25 SING Y N 30 
797 C24 H24 SING N N 31 
797 C25 C26 DOUB Y N 32 
797 C25 O30 SING N N 33 
797 C26 H26 SING N N 34 
797 O30 H30 SING N N 35 
# 
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 
797 SMILES           ACDLabs              10.04 Oc4ccc3cc(c2noc1cc(O)ccc12)ccc3c4                                                                
797 InChI            InChI                1.02b InChI=1/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H 
797 InChIKey         InChI                1.02b LCGSYJVWLGYWTD-UHFFFAOYAF                                                                        
797 SMILES_CANONICAL CACTVS               3.341 Oc1ccc2c(onc2c3ccc4cc(O)ccc4c3)c1                                                                
797 SMILES           CACTVS               3.341 Oc1ccc2c(onc2c3ccc4cc(O)ccc4c3)c1                                                                
797 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc(cc2)O)c3c4ccc(cc4on3)O                                                              
797 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc(cc2)O)c3c4ccc(cc4on3)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 
797 "SYSTEMATIC NAME" ACDLabs              10.04 3-(6-hydroxynaphthalen-2-yl)-1,2-benzisoxazol-6-ol 
797 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(6-hydroxynaphthalen-2-yl)-1,2-benzoxazol-6-ol   
# 
