data_LI4
# 
_chem_comp.id                                    LI4 
_chem_comp.name                                  "3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-05 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        250.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LI4 
_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        1WBW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
LI4 C1   C1   C 0 1 Y N N 23.315 33.728 30.218 -2.045 0.004  3.673  C1   LI4 1  
LI4 C2   C2   C 0 1 Y N N 22.507 32.767 30.823 -1.367 0.003  2.461  C2   LI4 2  
LI4 C3   C3   C 0 1 Y N N 21.517 33.194 31.716 0.019  0.005  2.479  C3   LI4 3  
LI4 C4   C4   C 0 1 Y N N 21.398 34.560 31.981 0.680  -0.004 3.709  C4   LI4 4  
LI4 C6   C6   C 0 1 Y N N 23.141 35.069 30.542 -1.325 0.000  4.850  C6   LI4 5  
LI4 O10  O10  O 0 1 N N N 20.689 32.310 32.353 0.725  0.005  1.317  O10  LI4 6  
LI4 N12  N12  N 0 1 N N N 20.440 34.994 32.881 2.072  -0.009 3.745  N12  LI4 7  
LI4 C13  C13  C 0 1 Y N N 17.740 32.463 30.913 -1.642 -0.000 -2.271 C13  LI4 8  
LI4 C15  C15  C 0 1 Y N N 17.770 31.337 31.763 -0.237 -0.005 -2.270 C15  LI4 9  
LI4 C16  C16  C 0 1 Y N N 16.541 30.849 32.344 0.458  -0.000 -3.505 C16  LI4 10 
LI4 C17  C17  C 0 1 Y N N 15.339 31.510 32.047 -0.270 -0.002 -4.707 C17  LI4 11 
LI4 C18  C18  C 0 1 Y N N 15.386 32.583 31.215 -1.630 -0.003 -4.669 C18  LI4 12 
LI4 C19  C19  C 0 1 Y N N 16.561 33.059 30.655 -2.314 -0.003 -3.455 C19  LI4 13 
LI4 C23  C23  C 0 1 Y N N 18.996 30.680 32.060 0.491  0.002  -1.069 C23  LI4 14 
LI4 C24  C24  C 0 1 Y N N 18.983 29.592 32.900 1.852  0.004  -1.106 C24  LI4 15 
LI4 C25  C25  C 0 1 Y N N 17.784 29.128 33.463 2.536  0.003  -2.320 C25  LI4 16 
LI4 C26  C26  C 0 1 Y N N 16.574 29.733 33.202 1.863  0.001  -3.504 C26  LI4 17 
LI4 N3   N3   N 0 1 Y N N 22.207 35.443 31.404 -0.005 -0.004 4.840  N3   LI4 18 
LI4 C9   C9   C 0 1 N N N 20.295 31.214 31.484 -0.229 0.003  0.254  C9   LI4 19 
LI4 H1   H1   H 0 1 N N N 24.070 33.434 29.504 -3.125 0.006  3.693  H1   LI4 20 
LI4 H2   H2   H 0 1 N N N 22.641 31.717 30.608 -1.907 0.006  1.526  H2   LI4 21 
LI4 H6   H6   H 0 1 N N N 23.775 35.815 30.085 -1.850 0.000  5.794  H6   LI4 22 
LI4 H121 1H12 H 0 0 N N N 20.073 35.874 32.579 2.535  -0.012 4.597  H121 LI4 23 
LI4 H122 2H12 H 0 0 N N N 20.854 35.099 33.785 2.578  -0.013 2.918  H122 LI4 24 
LI4 H13  H13  H 0 1 N N N 18.652 32.842 30.475 -2.186 0.000  -1.338 H13  LI4 25 
LI4 H17  H17  H 0 1 N N N 14.403 31.175 32.468 0.246  -0.002 -5.655 H17  LI4 26 
LI4 H18  H18  H 0 1 N N N 14.462 33.090 30.978 -2.188 -0.005 -5.594 H18  LI4 27 
LI4 H19  H19  H 0 1 N N N 16.530 33.919 30.003 -3.394 -0.004 -3.453 H19  LI4 28 
LI4 H24  H24  H 0 1 N N N 19.909 29.087 33.130 2.409  0.006  -0.181 H24  LI4 29 
LI4 H25  H25  H 0 1 N N N 17.811 28.271 34.120 3.616  0.005  -2.322 H25  LI4 30 
LI4 H26  H26  H 0 1 N N N 15.665 29.357 33.648 2.407  0.001  -4.437 H26  LI4 31 
LI4 H9C1 1H9C H 0 0 N N N 21.069 30.434 31.441 -0.853 -0.887 0.328  H9C1 LI4 32 
LI4 H9C2 2H9C H 0 0 N N N 20.148 31.568 30.453 -0.855 0.892  0.326  H9C2 LI4 33 
# 
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 
LI4 C1  C2   DOUB Y N 1  
LI4 C1  C6   SING Y N 2  
LI4 C1  H1   SING N N 3  
LI4 C2  C3   SING Y N 4  
LI4 C2  H2   SING N N 5  
LI4 C3  C4   DOUB Y N 6  
LI4 C3  O10  SING N N 7  
LI4 C4  N12  SING N N 8  
LI4 C4  N3   SING Y N 9  
LI4 C6  N3   DOUB Y N 10 
LI4 C6  H6   SING N N 11 
LI4 O10 C9   SING N N 12 
LI4 N12 H121 SING N N 13 
LI4 N12 H122 SING N N 14 
LI4 C13 C15  DOUB Y N 15 
LI4 C13 C19  SING Y N 16 
LI4 C13 H13  SING N N 17 
LI4 C15 C16  SING Y N 18 
LI4 C15 C23  SING Y N 19 
LI4 C16 C17  DOUB Y N 20 
LI4 C16 C26  SING Y N 21 
LI4 C17 C18  SING Y N 22 
LI4 C17 H17  SING N N 23 
LI4 C18 C19  DOUB Y N 24 
LI4 C18 H18  SING N N 25 
LI4 C19 H19  SING N N 26 
LI4 C23 C24  DOUB Y N 27 
LI4 C23 C9   SING N N 28 
LI4 C24 C25  SING Y N 29 
LI4 C24 H24  SING N N 30 
LI4 C25 C26  DOUB Y N 31 
LI4 C25 H25  SING N N 32 
LI4 C26 H26  SING N N 33 
LI4 C9  H9C1 SING N N 34 
LI4 C9  H9C2 SING N N 35 
# 
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 
LI4 SMILES           ACDLabs              10.04 "O(c1cccnc1N)Cc3c2ccccc2ccc3"                                                                         
LI4 SMILES_CANONICAL CACTVS               3.341 Nc1ncccc1OCc2cccc3ccccc23                                                                             
LI4 SMILES           CACTVS               3.341 Nc1ncccc1OCc2cccc3ccccc23                                                                             
LI4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2COc3cccnc3N"                                                                         
LI4 SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2COc3cccnc3N"                                                                         
LI4 InChI            InChI                1.03  "InChI=1S/C16H14N2O/c17-16-15(9-4-10-18-16)19-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H2,17,18)" 
LI4 InChIKey         InChI                1.03  SZANYTFSQVBOBA-UHFFFAOYSA-N                                                                           
# 
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 
LI4 "SYSTEMATIC NAME" ACDLabs              10.04 "3-(naphthalen-1-ylmethoxy)pyridin-2-amine" 
LI4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(naphthalen-1-ylmethoxy)pyridin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LI4 "Create component"  2004-11-05 EBI  
LI4 "Modify descriptor" 2011-06-04 RCSB 
# 
