data_NLA
# 
_chem_comp.id                                    NLA 
_chem_comp.name                                  "NAPHTHALEN-1-YL-ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-05-22 
_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                        186.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NLA 
_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        1LRH 
_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 
NLA C1   C1   C 0 1 Y N N 9.652  57.448 63.622 -0.143 -0.300 -0.622 C1   NLA 1  
NLA C2   C2   C 0 1 Y N N 10.773 56.901 62.980 0.655  -0.549 0.506  C2   NLA 2  
NLA C3   C3   C 0 1 Y N N 10.790 56.728 61.575 2.005  -0.389 0.424  C3   NLA 3  
NLA C4   C4   C 0 1 Y N N 9.673  57.164 60.811 2.608  0.022  -0.762 C4   NLA 4  
NLA C5   C5   C 0 1 Y N N 8.593  57.726 61.414 1.865  0.277  -1.874 C5   NLA 5  
NLA C6   C6   C 0 1 Y N N 8.528  57.886 62.806 0.469  0.123  -1.828 C6   NLA 6  
NLA C7   C7   C 0 1 Y N N 7.371  58.455 63.474 -0.330 0.377  -2.955 C7   NLA 7  
NLA C8   C8   C 0 1 Y N N 7.346  58.589 64.844 -1.679 0.217  -2.873 C8   NLA 8  
NLA C9   C9   C 0 1 Y N N 8.452  58.185 65.629 -2.282 -0.194 -1.686 C9   NLA 9  
NLA C10  C10  C 0 1 Y N N 9.593  57.639 65.059 -1.540 -0.449 -0.574 C10  NLA 10 
NLA C11  C11  C 0 1 N N N 12.019 56.410 63.813 0.023  -0.995 1.799  C11  NLA 11 
NLA C12  C12  C 0 1 N N N 12.540 55.132 63.235 -0.323 0.211  2.631  C12  NLA 12 
NLA O1   O1   O 0 1 N N N 12.115 53.918 63.471 -0.082 1.320  2.218  O1   NLA 13 
NLA O2   O2   O 0 1 N N N 13.475 55.389 62.351 -0.901 0.054  3.833  O2   NLA 14 
NLA H31  1H3  H 0 1 N N N 11.660 56.261 61.083 2.617  -0.584 1.291  H31  NLA 15 
NLA H41  1H4  H 0 1 N N N 9.643  57.063 59.713 3.680  0.142  -0.800 H41  NLA 16 
NLA H51  1H5  H 0 1 N N N 7.762  58.055 60.768 2.346  0.596  -2.787 H51  NLA 17 
NLA H71  1H7  H 0 1 N N N 6.480  58.797 62.921 0.122  0.697  -3.881 H71  NLA 18 
NLA H81  1H8  H 0 1 N N N 6.444  59.018 65.311 -2.292 0.413  -3.740 H81  NLA 19 
NLA H91  1H9  H 0 1 N N N 8.424  58.300 66.726 -3.355 -0.313 -1.647 H91  NLA 20 
NLA H101 1H10 H 0 0 N N N 10.427 57.365 65.727 -2.021 -0.767 0.338  H101 NLA 21 
NLA H111 1H11 H 0 0 N N N 11.787 56.316 64.900 0.723  -1.626 2.347  H111 NLA 22 
NLA H112 2H11 H 0 0 N N N 12.811 57.192 63.885 -0.883 -1.561 1.583  H112 NLA 23 
NLA H    H    H 0 1 N N N 13.806 54.578 61.984 -1.123 0.828  4.367  H    NLA 24 
# 
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 
NLA C1  C2   DOUB Y N 1  
NLA C1  C6   SING Y N 2  
NLA C1  C10  SING Y N 3  
NLA C2  C3   SING Y N 4  
NLA C2  C11  SING N N 5  
NLA C3  C4   DOUB Y N 6  
NLA C3  H31  SING N N 7  
NLA C4  C5   SING Y N 8  
NLA C4  H41  SING N N 9  
NLA C5  C6   DOUB Y N 10 
NLA C5  H51  SING N N 11 
NLA C6  C7   SING Y N 12 
NLA C7  C8   DOUB Y N 13 
NLA C7  H71  SING N N 14 
NLA C8  C9   SING Y N 15 
NLA C8  H81  SING N N 16 
NLA C9  C10  DOUB Y N 17 
NLA C9  H91  SING N N 18 
NLA C10 H101 SING N N 19 
NLA C11 C12  SING N N 20 
NLA C11 H111 SING N N 21 
NLA C11 H112 SING N N 22 
NLA C12 O1   DOUB N N 23 
NLA C12 O2   SING N N 24 
NLA O2  H    SING N N 25 
# 
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 
NLA SMILES           ACDLabs              10.04 O=C(O)Cc2cccc1ccccc12                                                              
NLA InChI            InChI                1.02b InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/f/h13H 
NLA InChIKey         InChI                1.02b PRPINYUDVPFIRX-NDKGDYFDCS                                                          
NLA SMILES_CANONICAL CACTVS               3.341 OC(=O)Cc1cccc2ccccc12                                                              
NLA SMILES           CACTVS               3.341 OC(=O)Cc1cccc2ccccc12                                                              
NLA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2CC(=O)O                                                            
NLA SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2CC(=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 
NLA "SYSTEMATIC NAME" ACDLabs              10.04 "naphthalen-1-ylacetic acid"     
NLA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-naphthalen-1-ylethanoic acid" 
# 
