data_LLG
# 
_chem_comp.id                                    LLG 
_chem_comp.name                                  "2-aminoethyl naphthalen-1-ylacetate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-26 
_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                        229.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LLG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3BC4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
LLG N1   N1   N 0 1 N N N 6.010  6.010  0.000  5.206  1.293  -0.383 N1   LLG 1  
LLG C4   C4   C 0 1 N N N 7.189  7.965  -0.542 3.677  -0.156 0.865  C4   LLG 2  
LLG C5   C5   C 0 1 N N N 5.779  7.385  -0.452 5.115  0.043  0.384  C5   LLG 3  
LLG C6   C6   C 0 1 N N N 8.556  7.754  -4.118 0.535  -0.737 -1.168 C6   LLG 4  
LLG C7   C7   C 0 1 N N N 8.053  8.252  -2.768 1.500  -0.535 -0.029 C7   LLG 5  
LLG C10  C10  C 0 1 Y N N 12.398 9.294  -2.608 -1.987 2.556  -0.221 C10  LLG 6  
LLG C13  C13  C 0 1 Y N N 11.214 10.463 -4.983 -2.961 -0.008 0.195  C13  LLG 7  
LLG C15  C15  C 0 1 Y N N 9.302  8.859  -4.897 -0.856 -0.926 -0.620 C15  LLG 8  
LLG C17  C17  C 0 1 Y N N 9.410  10.612 -6.684 -2.629 -2.374 0.094  C17  LLG 9  
LLG O6   O6   O 0 1 N N N 7.693  7.425  -1.770 2.805  -0.345 -0.280 O6   LLG 10 
LLG C16  C16  C 0 1 Y N N 8.725  9.487  -6.014 -1.345 -2.180 -0.412 C16  LLG 11 
LLG C18  C18  C 0 1 Y N N 10.636 11.061 -6.204 -3.431 -1.316 0.396  C18  LLG 12 
LLG C14  C14  C 0 1 Y N N 10.532 9.443  -4.282 -1.655 0.190  -0.320 C14  LLG 13 
LLG C9   C9   C 0 1 Y N N 11.181 8.803  -3.110 -1.185 1.499  -0.522 C9   LLG 14 
LLG C11  C11  C 0 1 Y N N 13.061 10.418 -3.306 -3.271 2.362  0.286  C11  LLG 15 
LLG C12  C12  C 0 1 Y N N 12.496 10.991 -4.449 -3.760 1.109  0.494  C12  LLG 16 
LLG O8   O8   O 0 1 N N N 7.975  9.452  -2.581 1.100  -0.543 1.111  O8   LLG 17 
LLG HN1  HN1  H 0 1 N N N 6.063  5.402  -0.793 6.147  1.447  -0.712 HN1  LLG 18 
LLG HN1A HN1A H 0 0 N N N 6.869  5.967  0.510  4.550  1.295  -1.150 HN1A LLG 19 
LLG H4   H4   H 0 1 N N N 7.173  9.065  -0.561 3.627  -1.035 1.508  H4   LLG 20 
LLG H4A  H4A  H 0 1 N N N 7.813  7.706  0.326  3.356  0.722  1.425  H4A  LLG 21 
LLG H5   H5   H 0 1 N N N 5.268  7.411  -1.425 5.406  -0.794 -0.250 H5   LLG 22 
LLG H5A  H5A  H 0 1 N N N 5.124  7.954  0.224  5.782  0.096  1.245  H5A  LLG 23 
LLG H6   H6   H 0 1 N N N 9.247  6.915  -3.949 0.553  0.136  -1.819 H6   LLG 24 
LLG H6A  H6A  H 0 1 N N N 7.686  7.443  -4.714 0.824  -1.621 -1.737 H6A  LLG 25 
LLG H10  H10  H 0 1 N N N 12.843 8.858  -1.726 -1.622 3.561  -0.373 H10  LLG 26 
LLG H17  H17  H 0 1 N N N 8.960  11.085 -7.544 -2.993 -3.379 0.250  H17  LLG 27 
LLG H16  H16  H 0 1 N N N 7.771  9.144  -6.387 -0.729 -3.036 -0.643 H16  LLG 28 
LLG H18  H18  H 0 1 N N N 11.165 11.846 -6.724 -4.423 -1.482 0.788  H18  LLG 29 
LLG H9   H9   H 0 1 N N N 10.713 7.951  -2.639 -0.192 1.665  -0.914 H9   LLG 30 
LLG H11  H11  H 0 1 N N N 13.996 10.802 -2.926 -3.887 3.218  0.516  H11  LLG 31 
LLG H12  H12  H 0 1 N N N 12.990 11.815 -4.942 -4.757 0.974  0.887  H12  LLG 32 
# 
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 
LLG N1  C5   SING N N 1  
LLG C4  C5   SING N N 2  
LLG C4  O6   SING N N 3  
LLG C6  C7   SING N N 4  
LLG C6  C15  SING N N 5  
LLG C7  O6   SING N N 6  
LLG C7  O8   DOUB N N 7  
LLG C10 C9   DOUB N N 8  
LLG C10 C11  SING N N 9  
LLG C13 C18  DOUB N N 10 
LLG C13 C14  SING N N 11 
LLG C13 C12  SING N N 12 
LLG C15 C16  SING N N 13 
LLG C15 C14  DOUB N N 14 
LLG C17 C16  DOUB N N 15 
LLG C17 C18  SING Y N 16 
LLG C14 C9   SING Y N 17 
LLG C11 C12  DOUB N N 18 
LLG N1  HN1  SING Y N 19 
LLG N1  HN1A SING Y N 20 
LLG C4  H4   SING Y N 21 
LLG C4  H4A  SING Y N 22 
LLG C5  H5   SING Y N 23 
LLG C5  H5A  SING Y N 24 
LLG C6  H6   SING Y N 25 
LLG C6  H6A  SING N N 26 
LLG C10 H10  SING N N 27 
LLG C17 H17  SING N N 28 
LLG C16 H16  SING Y N 29 
LLG C18 H18  SING N N 30 
LLG C9  H9   SING Y N 31 
LLG C11 H11  SING N N 32 
LLG C12 H12  SING N N 33 
# 
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 
LLG SMILES           ACDLabs              10.04 O=C(OCCN)Cc2cccc1ccccc12                                                           
LLG InChI            InChI                1.02b InChI=1/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2 
LLG InChIKey         InChI                1.02b PDCSQCHNOPNJMK-UHFFFAOYAU                                                          
LLG SMILES_CANONICAL CACTVS               3.341 NCCOC(=O)Cc1cccc2ccccc12                                                           
LLG SMILES           CACTVS               3.341 NCCOC(=O)Cc1cccc2ccccc12                                                           
LLG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2CC(=O)OCCN                                                         
LLG SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2CC(=O)OCCN                                                         
# 
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 
LLG "SYSTEMATIC NAME" ACDLabs              10.04 "2-aminoethyl naphthalen-1-ylacetate"     
LLG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminoethyl 2-naphthalen-1-ylethanoate" 
# 
