data_338
# 
_chem_comp.id                                    338 
_chem_comp.name                                  2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-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                     338 
_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        1U3R 
_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 
338 C1  C1  C 0 1 Y N N 20.914 30.120 7.364  4.943  0.101  -0.281 C1  338 1  
338 C2  C2  C 0 1 Y N N 22.292 30.298 7.011  3.933  -0.736 -0.724 C2  338 2  
338 C3  C3  C 0 1 Y N N 23.274 29.826 7.921  2.632  -0.529 -0.295 C3  338 3  
338 C4  C4  C 0 1 Y N N 22.914 29.213 9.134  2.346  0.534  0.578  C4  338 4  
338 C5  C5  C 0 1 Y N N 21.548 29.022 9.507  3.378  1.371  1.011  C5  338 5  
338 C6  C6  C 0 1 Y N N 20.538 29.490 8.601  4.657  1.153  0.584  C6  338 6  
338 O10 O10 O 0 1 Y N N 24.615 29.885 7.805  1.457  -1.153 -0.535 O10 338 7  
338 C11 C11 C 0 1 Y N N 25.103 29.305 8.949  0.493  -0.511 0.154  C11 338 8  
338 N12 N12 N 0 1 Y N N 24.080 28.871 9.801  1.010  0.493  0.818  N12 338 9  
338 C13 C13 C 0 1 Y N N 26.490 29.167 9.236  -0.933 -0.883 0.159  C13 338 10 
338 C15 C15 C 0 1 Y N N 27.105 28.328 10.311 -1.933 0.106  -0.022 C15 338 11 
338 C16 C16 C 0 1 Y N N 28.595 28.324 10.452 -3.295 -0.279 -0.018 C16 338 12 
338 C17 C17 C 0 1 Y N N 29.398 29.118 9.567  -3.633 -1.628 0.175  C17 338 13 
338 C18 C18 C 0 1 Y N N 28.802 29.913 8.547  -2.655 -2.560 0.352  C18 338 14 
338 C19 C19 C 0 1 Y N N 27.387 29.933 8.393  -1.313 -2.204 0.346  C19 338 15 
338 C23 C23 C 0 1 Y N N 26.368 27.503 11.245 -1.595 1.451  -0.222 C23 338 16 
338 C24 C24 C 0 1 Y N N 27.019 26.724 12.254 -2.576 2.381  -0.398 C24 338 17 
338 C25 C25 C 0 1 Y N N 28.446 26.742 12.365 -3.919 2.016  -0.391 C25 338 18 
338 C26 C26 C 0 1 Y N N 29.237 27.534 11.476 -4.290 0.704  -0.204 C26 338 19 
338 O30 O30 O 0 1 N N N 19.922 30.563 6.510  6.221  -0.104 -0.696 O30 338 20 
338 O31 O31 O 0 1 N N N 30.613 27.519 11.622 -5.603 0.358  -0.198 O31 338 21 
338 H2  H2  H 0 1 N N N 22.588 30.784 6.066  4.158  -1.548 -1.400 H2  338 22 
338 H5  H5  H 0 1 N N N 21.283 28.531 10.458 3.164  2.190  1.682  H5  338 23 
338 H6  H6  H 0 1 N N N 19.472 29.365 8.855  5.452  1.802  0.920  H6  338 24 
338 H17 H17 H 0 1 N N N 30.495 29.117 9.672  -4.671 -1.927 0.184  H17 338 25 
338 H18 H18 H 0 1 N N N 29.437 30.514 7.875  -2.928 -3.595 0.499  H18 338 26 
338 H19 H19 H 0 1 N N N 26.970 30.565 7.591  -0.557 -2.962 0.488  H19 338 27 
338 H23 H23 H 0 1 N N N 25.267 27.466 11.185 -0.557 1.752  -0.231 H23 338 28 
338 H24 H24 H 0 1 N N N 26.420 26.109 12.946 -2.307 3.416  -0.547 H24 338 29 
338 H25 H25 H 0 1 N N N 28.941 26.138 13.144 -4.678 2.771  -0.533 H25 338 30 
338 H30 H30 H 0 1 N N N 19.008 30.445 6.743  6.631  -0.702 -0.056 H30 338 31 
338 H31 H31 H 0 1 N N N 31.035 26.999 12.295 -5.906 0.427  0.718  H31 338 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 
338 C1  C2  DOUB Y N 1  
338 C1  C6  SING Y N 2  
338 C1  O30 SING N N 3  
338 C2  C3  SING Y N 4  
338 C2  H2  SING N N 5  
338 C3  C4  DOUB Y N 6  
338 C3  O10 SING Y N 7  
338 C4  C5  SING Y N 8  
338 C4  N12 SING Y N 9  
338 C5  C6  DOUB Y N 10 
338 C5  H5  SING N N 11 
338 C6  H6  SING N N 12 
338 O10 C11 SING Y N 13 
338 C11 N12 DOUB Y N 14 
338 C11 C13 SING N N 15 
338 C13 C15 DOUB Y N 16 
338 C13 C19 SING Y N 17 
338 C15 C16 SING Y N 18 
338 C15 C23 SING Y N 19 
338 C16 C17 DOUB Y N 20 
338 C16 C26 SING Y N 21 
338 C17 C18 SING Y N 22 
338 C17 H17 SING N N 23 
338 C18 C19 DOUB Y N 24 
338 C18 H18 SING N N 25 
338 C19 H19 SING N N 26 
338 C23 C24 DOUB Y N 27 
338 C23 H23 SING N N 28 
338 C24 C25 SING Y N 29 
338 C24 H24 SING N N 30 
338 C25 C26 DOUB Y N 31 
338 C25 H25 SING N N 32 
338 C26 O31 SING N N 33 
338 O30 H30 SING N N 34 
338 O31 H31 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 
338 SMILES           ACDLabs              10.04 n1c4ccc(O)cc4oc1c3c2cccc(O)c2ccc3                                                                
338 InChI            InChI                1.02b InChI=1/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H 
338 InChIKey         InChI                1.02b JHOZVRGNIYFYHE-UHFFFAOYAB                                                                        
338 SMILES_CANONICAL CACTVS               3.341 Oc1ccc2nc(oc2c1)c3cccc4c(O)cccc34                                                                
338 SMILES           CACTVS               3.341 Oc1ccc2nc(oc2c1)c3cccc4c(O)cccc34                                                                
338 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cccc2O)c(c1)c3nc4ccc(cc4o3)O                                                              
338 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cccc2O)c(c1)c3nc4ccc(cc4o3)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 
338 "SYSTEMATIC NAME" ACDLabs              10.04 2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol 
338 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol 
# 
