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 #