data_555
# 
_chem_comp.id                                    555 
_chem_comp.name                                  "4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        263.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     555 
_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        ? 
_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 
555 C1  C1  C 0 1 Y N N 31.030 39.493 36.775 0.350  -1.027 0.039  C1  555 1  
555 C2  C2  C 0 1 Y N N 29.819 39.644 37.449 -0.497 -2.034 0.494  C2  555 2  
555 C3  C3  C 0 1 Y N N 29.395 38.650 38.329 -0.048 -3.354 0.545  C3  555 3  
555 C4  C4  C 0 1 Y N N 30.172 37.427 38.594 1.256  -3.684 0.140  C4  555 4  
555 C5  C5  C 0 1 Y N N 31.461 37.283 37.873 2.117  -2.660 -0.322 C5  555 5  
555 C6  C6  C 0 1 Y N N 31.824 38.353 36.979 1.648  -1.337 -0.367 C6  555 6  
555 C7  C7  C 0 1 Y N N 32.276 36.086 38.107 3.421  -2.990 -0.727 C7  555 7  
555 C8  C8  C 0 1 Y N N 31.829 35.079 39.011 3.869  -4.310 -0.676 C8  555 8  
555 C9  C9  C 0 1 Y N N 30.595 35.208 39.685 3.023  -5.317 -0.221 C9  555 9  
555 C10 C10 C 0 1 Y N N 29.734 36.348 39.515 1.724  -5.007 0.185  C10 555 10 
555 C11 C11 C 0 1 Y N N 28.438 36.305 40.322 0.899  -6.110 0.649  C11 555 11 
555 C12 C12 C 0 1 Y N N 28.491 36.142 41.751 0.903  -6.454 1.997  C12 555 12 
555 C13 C13 C 0 1 Y N N 27.305 36.080 42.517 0.111  -7.512 2.444  C13 555 13 
555 C14 C14 C 0 1 Y N N 26.045 36.180 41.878 -0.681 -8.221 1.540  C14 555 14 
555 C15 C15 C 0 1 Y N N 25.946 36.342 40.478 -0.680 -7.871 0.190  C15 555 15 
555 C16 C16 C 0 1 Y N N 27.120 36.394 39.703 0.111  -6.813 -0.257 C16 555 16 
555 O1  O1  O 0 1 N N N 24.893 36.111 42.591 -1.453 -9.253 1.975  O1  555 17 
555 C17 C17 C 0 1 N N N 33.592 35.811 37.430 4.366  -1.990 -1.215 C17 555 18 
555 N1  N1  N 0 1 N N N 34.401 36.732 36.995 5.295  -2.265 -2.081 N1  555 19 
555 O2  O2  O 0 1 N N N 35.523 36.134 36.408 6.032  -1.108 -2.344 O2  555 20 
555 H1  H1  H 0 1 N N N 31.360 40.260 36.090 -0.000 0.000  -0.000 H1  555 21 
555 H2  H2  H 0 1 N N N 29.214 40.525 37.290 -1.507 -1.792 0.809  H2  555 22 
555 H3  H3  H 0 1 N N N 28.453 38.783 38.840 -0.744 -4.108 0.907  H3  555 23 
555 H6  H6  H 0 1 N N N 32.755 38.274 36.438 2.278  -0.522 -0.715 H6  555 24 
555 H8  H8  H 0 1 N N N 32.442 34.206 39.183 4.879  -4.566 -0.989 H8  555 25 
555 H9  H9  H 0 1 N N N 30.285 34.420 40.355 3.392  -6.340 -0.189 H9  555 26 
555 H12 H12 H 0 1 N N N 29.449 36.066 42.244 1.515  -5.912 2.714  H12 555 27 
555 H13 H13 H 0 1 N N N 27.359 35.956 43.589 0.115  -7.781 3.497  H13 555 28 
555 H15 H15 H 0 1 N N N 24.978 36.425 40.006 -1.295 -8.420 -0.519 H15 555 29 
555 H16 H16 H 0 1 N N N 27.044 36.502 38.631 0.101  -6.554 -1.313 H16 555 30 
555 HO1 HO1 H 0 1 N N N 25.095 36.095 43.519 -0.895 -9.973 2.309  HO1 555 31 
555 H17 H17 H 0 1 N N N 33.884 34.780 37.296 4.270  -0.957 -0.816 H17 555 32 
555 HO2 HO2 H 0 1 N N N 35.362 35.999 35.482 6.685  -1.434 -2.987 HO2 555 33 
# 
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 
555 C1  C6  DOUB Y N 1  
555 C1  C2  SING Y N 2  
555 C1  H1  SING N N 3  
555 C2  C3  DOUB Y N 4  
555 C2  H2  SING N N 5  
555 C3  C4  SING Y N 6  
555 C3  H3  SING N N 7  
555 C4  C5  SING Y N 8  
555 C4  C10 DOUB Y N 9  
555 C5  C6  SING Y N 10 
555 C5  C7  DOUB Y N 11 
555 C6  H6  SING N N 12 
555 C7  C17 SING N N 13 
555 C7  C8  SING Y N 14 
555 C8  C9  DOUB Y N 15 
555 C8  H8  SING N N 16 
555 C9  C10 SING Y N 17 
555 C9  H9  SING N N 18 
555 C10 C11 SING N N 19 
555 C11 C16 DOUB Y N 20 
555 C11 C12 SING Y N 21 
555 C12 C13 DOUB Y N 22 
555 C12 H12 SING N N 23 
555 C13 C14 SING Y N 24 
555 C13 H13 SING N N 25 
555 C14 C15 DOUB Y N 26 
555 C14 O1  SING N N 27 
555 C15 C16 SING Y N 28 
555 C15 H15 SING N N 29 
555 C16 H16 SING N N 30 
555 O1  HO1 SING N N 31 
555 C17 N1  DOUB N E 32 
555 C17 H17 SING N N 33 
555 N1  O2  SING N N 34 
555 O2  HO2 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 
555 SMILES           ACDLabs              10.04 Oc3ccc(c1ccc(\C=N\O)c2c1cccc2)cc3                                                                   
555 InChI            InChI                1.02b InChI=1/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H/b18-11+ 
555 InChIKey         InChI                1.02b VYQQTWUZKPWPRL-WOJGMQOQBO                                                                           
555 SMILES_CANONICAL CACTVS               3.341 O/N=C/c1ccc(c2ccc(O)cc2)c3ccccc13                                                                   
555 SMILES           CACTVS               3.341 ON=Cc1ccc(c2ccc(O)cc2)c3ccccc13                                                                     
555 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(ccc2c3ccc(cc3)O)\C=N\O                                                                 
555 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(ccc2c3ccc(cc3)O)C=NO                                                                   
# 
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 
555 "SYSTEMATIC NAME" ACDLabs              10.04 "4-(4-hydroxyphenyl)naphthalene-1-carbaldehyde oxime" 
555 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[4-[(E)-hydroxyiminomethyl]naphthalen-1-yl]phenol   
# 
