data_NOA
# 
_chem_comp.id                                    NOA 
_chem_comp.name                                  "NAPHTHYLOXYACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 O3" 
_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                        202.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NOA 
_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        1HIV 
_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 
NOA C   C   C 0 1 N N N 3.946 3.520  10.861 0.340  -0.000 3.564  C   NOA 1  
NOA CA  CA  C 0 1 N N N 4.856 4.282  9.931  -0.463 -0.000 2.290  CA  NOA 2  
NOA C1  C1  C 0 1 Y N N 6.308 3.824  8.036  -0.356 -0.000 0.054  C1  NOA 3  
NOA C2  C2  C 0 1 Y N N 6.770 5.099  8.019  -1.718 -0.000 0.166  C2  NOA 4  
NOA C3  C3  C 0 1 Y N N 7.805 5.484  7.142  -2.529 -0.000 -0.964 C3  NOA 5  
NOA C4  C4  C 0 1 Y N N 8.363 4.590  6.284  -1.991 -0.000 -2.214 C4  NOA 6  
NOA C4A C4A C 0 1 Y N N 7.885 3.277  6.208  -0.594 -0.000 -2.373 C4A NOA 7  
NOA C5  C5  C 0 1 Y N N 8.469 2.345  5.318  -0.005 -0.000 -3.649 C5  NOA 8  
NOA C6  C6  C 0 1 Y N N 7.986 1.072  5.322  1.350  -0.000 -3.764 C6  NOA 9  
NOA C7  C7  C 0 1 Y N N 6.949 0.682  6.190  2.166  -0.000 -2.634 C7  NOA 10 
NOA C8  C8  C 0 1 Y N N 6.398 1.548  7.074  1.630  -0.001 -1.382 C8  NOA 11 
NOA C1A C1A C 0 1 Y N N 6.824 2.882  7.117  0.235  0.005  -1.224 C1A NOA 12 
NOA O   O   O 0 1 N N N 3.224 4.213  11.565 1.548  -0.000 3.516  O   NOA 13 
NOA OXT OXT O 0 1 N Y N 3.855 2.201  10.790 -0.283 -0.000 4.752  OXT NOA 14 
NOA O1  O1  O 0 1 N N N 5.331 3.476  8.904  0.421  -0.000 1.167  O1  NOA 15 
NOA HA1 1HA H 0 1 N N N 4.357 5.196  9.533  -1.092 -0.890 2.257  HA1 NOA 16 
NOA HA2 2HA H 0 1 N N N 5.691 4.767  10.486 -1.092 0.889  2.257  HA2 NOA 17 
NOA H2  H2  H 0 1 N N N 6.306 5.818  8.714  -2.172 -0.000 1.147  H2  NOA 18 
NOA H3  H3  H 0 1 N N N 8.190 6.517  7.126  -3.603 -0.000 -0.848 H3  NOA 19 
NOA H4  H4  H 0 1 N N N 9.200 4.928  5.651  -2.634 -0.000 -3.082 H4  NOA 20 
NOA H5  H5  H 0 1 N N N 9.290 2.607  4.630  -0.625 -0.001 -4.533 H5  NOA 21 
NOA H6  H6  H 0 1 N N N 8.437 0.352  4.618  1.801  -0.000 -4.745 H6  NOA 22 
NOA H7  H7  H 0 1 N N N 6.551 -0.346 6.176  3.240  -0.000 -2.752 H7  NOA 23 
NOA H8  H8  H 0 1 N N N 5.612 1.171  7.750  2.274  -0.001 -0.516 H8  NOA 24 
NOA HXT HXT H 0 1 N N N 3.281 1.720  11.375 0.232  -0.000 5.570  HXT NOA 25 
# 
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 
NOA C   CA  SING N N 1  
NOA C   O   DOUB N N 2  
NOA C   OXT SING N N 3  
NOA CA  O1  SING N N 4  
NOA CA  HA1 SING N N 5  
NOA CA  HA2 SING N N 6  
NOA C1  C2  DOUB Y N 7  
NOA C1  C1A SING Y N 8  
NOA C1  O1  SING N N 9  
NOA C2  C3  SING Y N 10 
NOA C2  H2  SING N N 11 
NOA C3  C4  DOUB Y N 12 
NOA C3  H3  SING N N 13 
NOA C4  C4A SING Y N 14 
NOA C4  H4  SING N N 15 
NOA C4A C5  DOUB Y N 16 
NOA C4A C1A SING Y N 17 
NOA C5  C6  SING Y N 18 
NOA C5  H5  SING N N 19 
NOA C6  C7  DOUB Y N 20 
NOA C6  H6  SING N N 21 
NOA C7  C8  SING Y N 22 
NOA C7  H7  SING N N 23 
NOA C8  C1A DOUB Y N 24 
NOA C8  H8  SING N N 25 
NOA OXT HXT SING N N 26 
# 
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 
NOA SMILES           ACDLabs              10.04 O=C(O)COc2cccc1ccccc12                                                                
NOA InChI            InChI                1.02b InChI=1/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)/f/h13H 
NOA InChIKey         InChI                1.02b GHRYSOFWKRRLMI-NDKGDYFDCI                                                             
NOA SMILES_CANONICAL CACTVS               3.341 OC(=O)COc1cccc2ccccc12                                                                
NOA SMILES           CACTVS               3.341 OC(=O)COc1cccc2ccccc12                                                                
NOA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2OCC(=O)O                                                              
NOA SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2OCC(=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 
NOA "SYSTEMATIC NAME" ACDLabs              10.04 "(naphthalen-1-yloxy)acetic acid"   
NOA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-naphthalen-1-yloxyethanoic acid" 
# 
