data_BNA
# 
_chem_comp.id                                    BNA 
_chem_comp.name                                  "BIS-(NAPHTHYL-1-METHYL) ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        340.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BNA 
_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        4ER1 
_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 
BNA OXT  OXT  O 0 1 N N N 2.988  30.347 17.199 2.381  0.602  2.144  OXT  BNA 1  
BNA C    C    C 0 1 N N N 3.370  29.097 17.337 2.123  -0.231 1.124  C    BNA 2  
BNA O    O    O 0 1 N N N 3.222  28.159 16.536 2.519  -1.371 1.160  O    BNA 3  
BNA CA   CA   C 0 1 N N N 4.037  28.870 18.688 1.339  0.256  -0.066 CA   BNA 4  
BNA CB1  CB1  C 0 1 N N N 3.869  27.485 19.145 1.850  -0.435 -1.331 CB1  BNA 5  
BNA C1A  C1A  C 0 1 Y N N 2.340  27.219 19.468 1.167  0.155  -2.538 C1A  BNA 6  
BNA C2A  C2A  C 0 1 Y N N 1.479  28.320 19.573 1.693  1.249  -3.154 C2A  BNA 7  
BNA C3A  C3A  C 0 1 Y N N 0.118  28.155 19.827 1.077  1.810  -4.271 C3A  BNA 8  
BNA C4A  C4A  C 0 1 Y N N -0.412 26.881 19.977 -0.069 1.279  -4.778 C4A  BNA 9  
BNA C11  AC4A C 0 1 Y N N 0.419  25.771 19.872 -0.641 0.150  -4.169 C11  BNA 10 
BNA C5A  C5A  C 0 1 Y N N -0.139 24.501 20.040 -1.824 -0.424 -4.664 C5A  BNA 11 
BNA C6A  C6A  C 0 1 Y N N 0.692  23.377 19.991 -2.350 -1.518 -4.048 C6A  BNA 12 
BNA C7A  C7A  C 0 1 Y N N 2.061  23.523 19.734 -1.733 -2.079 -2.931 C7A  BNA 13 
BNA C8A  C8A  C 0 1 Y N N 2.609  24.797 19.537 -0.587 -1.548 -2.424 C8A  BNA 14 
BNA C12  AC8A C 0 1 Y N N 1.788  25.927 19.615 -0.011 -0.422 -3.036 C12  BNA 15 
BNA CB2  CB2  C 0 1 N N N 5.531  29.186 18.444 -0.142 -0.069 0.130  CB2  BNA 16 
BNA C1B  C1B  C 0 1 Y N N 6.480  28.580 19.469 -0.646 0.611  1.376  C1B  BNA 17 
BNA C2B  C2B  C 0 1 Y N N 7.010  27.313 19.199 -1.167 1.867  1.306  C2B  BNA 18 
BNA C3B  C3B  C 0 1 Y N N 7.872  26.712 20.096 -1.637 2.513  2.447  C3B  BNA 19 
BNA C4B  C4B  C 0 1 Y N N 8.206  27.368 21.259 -1.590 1.907  3.665  C4B  BNA 20 
BNA C13  AC4B C 0 1 Y N N 7.701  28.638 21.559 -1.059 0.611  3.777  C13  BNA 21 
BNA C5B  C5B  C 0 1 Y N N 8.017  29.346 22.746 -0.992 -0.045 5.017  C5B  BNA 22 
BNA C6B  C6B  C 0 1 Y N N 7.460  30.629 22.963 -0.471 -1.301 5.087  C6B  BNA 23 
BNA C7B  C7B  C 0 1 Y N N 6.628  31.225 22.083 -0.000 -1.947 3.945  C7B  BNA 24 
BNA C8B  C8B  C 0 1 Y N N 6.281  30.584 20.910 -0.048 -1.341 2.728  C8B  BNA 25 
BNA C14  AC8B C 0 1 Y N N 6.793  29.329 20.646 -0.585 -0.047 2.615  C14  BNA 26 
BNA HXT  HXT  H 0 1 N N N 3.101  31.064 17.812 2.884  0.289  2.908  HXT  BNA 27 
BNA HA   HA   H 0 1 N N N 3.588  29.510 19.483 1.463  1.334  -0.166 HA   BNA 28 
BNA HB11 1HB1 H 0 0 N N N 4.531  27.242 20.009 2.927  -0.289 -1.415 HB11 BNA 29 
BNA HB12 2HB1 H 0 0 N N N 4.281  26.748 18.417 1.631  -1.501 -1.276 HB12 BNA 30 
BNA H2A  H2A  H 0 1 N N N 1.882  29.340 19.453 2.602  1.690  -2.771 H2A  BNA 31 
BNA H3A  H3A  H 0 1 N N N -0.542 29.035 19.910 1.514  2.678  -4.740 H3A  BNA 32 
BNA H4A  H4A  H 0 1 N N N -1.489 26.751 20.179 -0.536 1.725  -5.644 H4A  BNA 33 
BNA H5A  H5A  H 0 1 N N N -1.223 24.387 20.209 -2.314 -0.001 -5.529 H5A  BNA 34 
BNA H6A  H6A  H 0 1 N N N 0.267  22.373 20.156 -3.259 -1.958 -4.431 H6A  BNA 35 
BNA H7A  H7A  H 0 1 N N N 2.710  22.632 19.687 -2.171 -2.946 -2.461 H7A  BNA 36 
BNA H8A  H8A  H 0 1 N N N 3.685  24.910 19.321 -0.121 -1.993 -1.557 H8A  BNA 37 
BNA HB21 1HB2 H 0 0 N N N 5.688  30.288 18.373 -0.709 0.282  -0.731 HB21 BNA 38 
BNA HB22 2HB2 H 0 0 N N N 5.829  28.883 17.413 -0.266 -1.148 0.230  HB22 BNA 39 
BNA H2B  H2B  H 0 1 N N N 6.745  26.782 18.269 -1.217 2.370  0.351  H2B  BNA 40 
BNA H3B  H3B  H 0 1 N N N 8.291  25.714 19.885 -2.046 3.509  2.364  H3B  BNA 41 
BNA H4B  H4B  H 0 1 N N N 8.891  26.867 21.964 -1.958 2.420  4.542  H4B  BNA 42 
BNA H5B  H5B  H 0 1 N N N 8.692  28.901 23.496 -1.353 0.442  5.911  H5B  BNA 43 
BNA H6B  H6B  H 0 1 N N N 7.689  31.202 23.877 -0.421 -1.804 6.042  H6B  BNA 44 
BNA H7B  H7B  H 0 1 N N N 6.235  32.228 22.321 0.408  -2.943 4.029  H7B  BNA 45 
BNA H8B  H8B  H 0 1 N N N 5.601  31.070 20.190 0.320  -1.854 1.852  H8B  BNA 46 
# 
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 
BNA OXT C    SING N N 1  
BNA OXT HXT  SING N N 2  
BNA C   O    DOUB N N 3  
BNA C   CA   SING N N 4  
BNA CA  CB1  SING N N 5  
BNA CA  CB2  SING N N 6  
BNA CA  HA   SING N N 7  
BNA CB1 C1A  SING N N 8  
BNA CB1 HB11 SING N N 9  
BNA CB1 HB12 SING N N 10 
BNA C1A C2A  DOUB Y N 11 
BNA C1A C12  SING Y N 12 
BNA C2A C3A  SING Y N 13 
BNA C2A H2A  SING N N 14 
BNA C3A C4A  DOUB Y N 15 
BNA C3A H3A  SING N N 16 
BNA C4A C11  SING Y N 17 
BNA C4A H4A  SING N N 18 
BNA C11 C5A  DOUB Y N 19 
BNA C11 C12  SING Y N 20 
BNA C5A C6A  SING Y N 21 
BNA C5A H5A  SING N N 22 
BNA C6A C7A  DOUB Y N 23 
BNA C6A H6A  SING N N 24 
BNA C7A C8A  SING Y N 25 
BNA C7A H7A  SING N N 26 
BNA C8A C12  DOUB Y N 27 
BNA C8A H8A  SING N N 28 
BNA CB2 C1B  SING N N 29 
BNA CB2 HB21 SING N N 30 
BNA CB2 HB22 SING N N 31 
BNA C1B C2B  DOUB Y N 32 
BNA C1B C14  SING Y N 33 
BNA C2B C3B  SING Y N 34 
BNA C2B H2B  SING N N 35 
BNA C3B C4B  DOUB Y N 36 
BNA C3B H3B  SING N N 37 
BNA C4B C13  SING Y N 38 
BNA C4B H4B  SING N N 39 
BNA C13 C5B  DOUB Y N 40 
BNA C13 C14  SING Y N 41 
BNA C5B C6B  SING Y N 42 
BNA C5B H5B  SING N N 43 
BNA C6B C7B  DOUB Y N 44 
BNA C6B H6B  SING N N 45 
BNA C7B C8B  SING Y N 46 
BNA C7B H7B  SING N N 47 
BNA C8B C14  DOUB Y N 48 
BNA C8B H8B  SING N N 49 
# 
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 
BNA SMILES           ACDLabs              10.04 O=C(O)C(Cc2c1ccccc1ccc2)Cc4cccc3ccccc34                                                                                               
BNA InChI            InChI                1.02b InChI=1/C24H20O2/c25-24(26)21(15-19-11-5-9-17-7-1-3-13-22(17)19)16-20-12-6-10-18-8-2-4-14-23(18)20/h1-14,21H,15-16H2,(H,25,26)/f/h25H 
BNA InChIKey         InChI                1.02b RMTCEQSLPGEKAH-LNNLXFCOCC                                                                                                             
BNA SMILES_CANONICAL CACTVS               3.341 OC(=O)C(Cc1cccc2ccccc12)Cc3cccc4ccccc34                                                                                               
BNA SMILES           CACTVS               3.341 OC(=O)C(Cc1cccc2ccccc12)Cc3cccc4ccccc34                                                                                               
BNA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2CC(Cc3cccc4c3cccc4)C(=O)O                                                                                             
BNA SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2CC(Cc3cccc4c3cccc4)C(=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 
BNA "SYSTEMATIC NAME" ACDLabs              10.04 "3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoic acid" 
BNA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoic acid" 
# 
