data_254
# 
_chem_comp.id                                    254 
_chem_comp.name                                  "6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SR11254 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-08 
_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                        401.497 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     254 
_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        1FD0 
_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 
254 C1   C1   C 0 1 N N N 34.529 18.207 88.474 1.219  -0.118 6.966  C1   254 1  
254 C2   C2   C 0 1 Y N N 35.505 17.284 87.874 0.816  -0.192 5.548  C2   254 2  
254 C3   C3   C 0 1 Y N N 35.597 15.969 88.440 1.612  -0.904 4.632  C3   254 3  
254 C4   C4   C 0 1 Y N N 36.513 15.079 87.892 1.262  -0.986 3.323  C4   254 4  
254 C5   C5   C 0 1 Y N N 37.345 15.423 86.808 0.090  -0.354 2.866  C5   254 5  
254 C10  C10  C 0 1 Y N N 37.245 16.727 86.260 -0.720 0.367  3.780  C10  254 6  
254 C11  C11  C 0 1 Y N N 36.327 17.640 86.801 -0.342 0.440  5.128  C11  254 7  
254 C15  C15  C 0 1 Y N N 42.834 14.103 82.050 -0.163 -0.143 -3.683 C15  254 8  
254 C16  C16  C 0 1 N N N 43.238 13.371 80.771 -0.553 -0.622 -5.057 C16  254 9  
254 C17  C17  C 0 1 N N N 44.668 13.745 80.347 0.420  -0.091 -6.107 C17  254 10 
254 C18  C18  C 0 1 N N N 44.987 15.189 80.483 1.847  -0.412 -5.649 C18  254 11 
254 C19  C19  C 0 1 N N N 44.875 15.698 81.934 2.173  0.461  -4.439 C19  254 12 
254 C20  C20  C 0 1 Y N N 43.602 15.170 82.571 1.090  0.348  -3.397 C20  254 13 
254 C23  C23  C 0 1 N N N 42.253 13.700 79.671 -1.964 -0.127 -5.382 C23  254 14 
254 C24  C24  C 0 1 N N N 43.218 11.857 81.048 -0.536 -2.151 -5.081 C24  254 15 
254 C25  C25  C 0 1 N N N 44.761 17.223 81.753 3.504  0.011  -3.835 C25  254 16 
254 C26  C26  C 0 1 N N N 46.092 15.397 82.823 2.291  1.919  -4.888 C26  254 17 
254 O1   O1   O 0 1 N N N 33.946 17.899 89.496 0.535  0.495  7.761  O1   254 18 
254 O2   O2   O 0 1 N N N 34.344 19.301 87.849 2.344  -0.732 7.380  O2   254 19 
254 C6   C6   C 0 1 Y N N 38.261 14.485 86.271 -0.290 -0.432 1.519  C6   254 20 
254 C7   C7   C 0 1 Y N N 39.098 14.797 85.208 -1.445 0.204  1.099  C7   254 21 
254 C8   C8   C 0 1 Y N N 38.940 16.113 84.706 -2.240 0.916  2.012  C8   254 22 
254 C9   C9   C 0 1 Y N N 38.080 17.057 85.176 -1.892 0.999  3.322  C9   254 23 
254 C13  C13  C 0 1 Y N N 41.303 14.398 83.943 -0.822 0.207  -1.390 C13  254 24 
254 C14  C14  C 0 1 Y N N 41.695 13.734 82.751 -1.121 -0.213 -2.682 C14  254 25 
254 C21  C21  C 0 1 Y N N 43.192 15.804 83.747 1.392  0.770  -2.107 C21  254 26 
254 C22  C22  C 0 1 Y N N 42.087 15.427 84.409 0.450  0.702  -1.106 C22  254 27 
254 C12  C12  C 0 1 N N N 40.098 13.898 84.546 -1.848 0.130  -0.324 C12  254 28 
254 N1   N1   N 0 1 N N N 39.929 12.575 84.477 -3.105 -0.002 -0.638 N1   254 29 
254 O3   O3   O 0 1 N N N 38.816 12.006 85.015 -4.071 -0.203 0.377  O3   254 30 
254 H3   H3   H 0 1 N N N 34.971 15.678 89.270 2.512  -1.392 4.975  H3   254 31 
254 H4   H4   H 0 1 N N N 36.590 14.087 88.312 1.884  -1.536 2.632  H4   254 32 
254 H11  H11  H 0 1 N N N 36.254 18.633 86.382 -0.950 0.987  5.834  H11  254 33 
254 H171 1H17 H 0 0 N N N 44.758 13.499 79.279 0.300  0.987  -6.206 H171 254 34 
254 H172 2H17 H 0 0 N N N 45.367 13.183 80.983 0.225  -0.572 -7.065 H172 254 35 
254 H181 1H18 H 0 0 N N N 44.256 15.747 79.880 2.549  -0.199 -6.455 H181 254 36 
254 H182 2H18 H 0 0 N N N 46.020 15.348 80.140 1.915  -1.464 -5.370 H182 254 37 
254 H231 1H23 H 0 0 N N N 42.270 12.903 78.913 -2.662 -0.504 -4.635 H231 254 38 
254 H232 2H23 H 0 0 N N N 42.531 14.656 79.204 -1.978 0.962  -5.375 H232 254 39 
254 H233 3H23 H 0 0 N N N 41.241 13.780 80.096 -2.257 -0.488 -6.368 H233 254 40 
254 H241 1H24 H 0 0 N N N 42.315 11.601 81.622 -1.230 -2.534 -4.333 H241 254 41 
254 H242 2H24 H 0 0 N N N 44.111 11.578 81.626 -0.837 -2.502 -6.069 H242 254 42 
254 H243 3H24 H 0 0 N N N 43.213 11.309 80.094 0.469  -2.507 -4.860 H243 254 43 
254 H251 1H25 H 0 0 N N N 43.838 17.459 81.203 3.745  0.639  -2.977 H251 254 44 
254 H252 2H25 H 0 0 N N N 45.630 17.591 81.187 3.424  -1.027 -3.514 H252 254 45 
254 H253 3H25 H 0 0 N N N 44.734 17.709 82.740 4.292  0.100  -4.583 H253 254 46 
254 H261 1H26 H 0 0 N N N 45.934 14.444 83.350 2.533  2.545  -4.029 H261 254 47 
254 H262 2H26 H 0 0 N N N 46.218 16.206 83.558 3.080  2.007  -5.635 H262 254 48 
254 H263 3H26 H 0 0 N N N 46.994 15.325 82.198 1.344  2.244  -5.320 H263 254 49 
254 HO2  HO2  H 0 1 N N N 33.692 19.820 88.305 2.608  -0.684 8.309  HO2  254 50 
254 H6   H6   H 0 1 N N N 38.310 13.496 86.702 0.315  -0.980 0.813  H6   254 51 
254 H8   H8   H 0 1 N N N 39.563 16.394 83.869 -3.141 1.404  1.668  H8   254 52 
254 H9   H9   H 0 1 N N N 38.039 18.038 84.727 -2.513 1.550  4.012  H9   254 53 
254 H14  H14  H 0 1 N N N 41.090 12.920 82.380 -2.105 -0.597 -2.907 H14  254 54 
254 H21  H21  H 0 1 N N N 43.782 16.622 84.135 2.378  1.154  -1.887 H21  254 55 
254 H22  H22  H 0 1 N N N 41.810 15.938 85.319 0.694  1.030  -0.106 H22  254 56 
254 HO3  HO3  H 0 1 N N N 38.946 11.873 85.947 -4.929 -0.276 -0.063 HO3  254 57 
# 
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 
254 C1  C2   SING N N 1  
254 C1  O1   DOUB N N 2  
254 C1  O2   SING N N 3  
254 C2  C3   DOUB Y N 4  
254 C2  C11  SING Y N 5  
254 C3  C4   SING Y N 6  
254 C3  H3   SING N N 7  
254 C4  C5   DOUB Y N 8  
254 C4  H4   SING N N 9  
254 C5  C10  SING Y N 10 
254 C5  C6   SING Y N 11 
254 C10 C11  DOUB Y N 12 
254 C10 C9   SING Y N 13 
254 C11 H11  SING N N 14 
254 C15 C16  SING N N 15 
254 C15 C20  DOUB Y N 16 
254 C15 C14  SING Y N 17 
254 C16 C17  SING N N 18 
254 C16 C23  SING N N 19 
254 C16 C24  SING N N 20 
254 C17 C18  SING N N 21 
254 C17 H171 SING N N 22 
254 C17 H172 SING N N 23 
254 C18 C19  SING N N 24 
254 C18 H181 SING N N 25 
254 C18 H182 SING N N 26 
254 C19 C20  SING N N 27 
254 C19 C25  SING N N 28 
254 C19 C26  SING N N 29 
254 C20 C21  SING Y N 30 
254 C23 H231 SING N N 31 
254 C23 H232 SING N N 32 
254 C23 H233 SING N N 33 
254 C24 H241 SING N N 34 
254 C24 H242 SING N N 35 
254 C24 H243 SING N N 36 
254 C25 H251 SING N N 37 
254 C25 H252 SING N N 38 
254 C25 H253 SING N N 39 
254 C26 H261 SING N N 40 
254 C26 H262 SING N N 41 
254 C26 H263 SING N N 42 
254 O2  HO2  SING N N 43 
254 C6  C7   DOUB Y N 44 
254 C6  H6   SING N N 45 
254 C7  C8   SING Y N 46 
254 C7  C12  SING N N 47 
254 C8  C9   DOUB Y N 48 
254 C8  H8   SING N N 49 
254 C9  H9   SING N N 50 
254 C13 C14  DOUB Y N 51 
254 C13 C22  SING Y N 52 
254 C13 C12  SING N N 53 
254 C14 H14  SING N N 54 
254 C21 C22  DOUB Y N 55 
254 C21 H21  SING N N 56 
254 C22 H22  SING N N 57 
254 C12 N1   DOUB N Z 58 
254 N1  O3   SING N N 59 
254 O3  HO3  SING N N 60 
# 
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 
254 SMILES           ACDLabs              10.04 O=C(O)c2ccc1cc(ccc1c2)C(=N\O)/c3ccc4c(c3)C(CCC4(C)C)(C)C                                                                                                               
254 InChI            InChI                1.02b InChI=1/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23+/f/h28H 
254 InChIKey         InChI                1.02b RNZIUDLOJHVHLZ-CASDIWFSDX                                                                                                                                              
254 SMILES_CANONICAL CACTVS               3.341 CC1(C)CCC(C)(C)c2cc(ccc12)C(=N/O)/c3ccc4cc(ccc4c3)C(O)=O                                                                                                               
254 SMILES           CACTVS               3.341 CC1(C)CCC(C)(C)c2cc(ccc12)C(=NO)c3ccc4cc(ccc4c3)C(O)=O                                                                                                                 
254 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(CCC(c2c1ccc(c2)/C(=N/O)/c3ccc4cc(ccc4c3)C(=O)O)(C)C)C                                                                                                              
254 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(CCC(c2c1ccc(c2)C(=NO)c3ccc4cc(ccc4c3)C(=O)O)(C)C)C                                                                                                                 
# 
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 
254 "SYSTEMATIC NAME" ACDLabs              10.04 "6-[(E)-(hydroxyimino)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid" 
254 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid"       
# 
