data_20L # _chem_comp.id 20L _chem_comp.name "(4-phenoxyphenyl)methylazanium" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2012-08-09 _chem_comp.pdbx_modified_date 2014-09-05 _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 200.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 20L _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 4B6F _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 20L N13 N13 N 1 1 N N N 38.014 7.354 -41.794 5.158 -0.074 0.004 N13 20L 1 20L C15 C15 C 0 1 N N N 39.288 6.653 -42.101 4.137 0.982 0.007 C15 20L 2 20L C22 C22 C 0 1 Y N N 46.555 4.757 -37.692 -4.261 1.148 0.005 C22 20L 3 20L C21 C21 C 0 1 Y N N 45.324 4.256 -38.080 -2.985 1.680 -0.002 C21 20L 4 20L C20 C20 C 0 1 Y N N 44.249 5.112 -38.254 -1.887 0.843 -0.006 C20 20L 5 20L C19 C19 C 0 1 Y N N 44.398 6.475 -38.007 -2.065 -0.533 -0.004 C19 20L 6 20L C18 C18 C 0 1 Y N N 45.640 6.970 -37.631 -3.346 -1.065 0.002 C18 20L 7 20L C17 C17 C 0 1 Y N N 46.713 6.111 -37.467 -4.442 -0.223 0.012 C17 20L 8 20L C23 C23 C 0 1 Y N N 40.361 6.840 -41.051 2.767 0.356 0.002 C23 20L 9 20L C24 C24 C 0 1 Y N N 41.637 6.319 -41.251 2.138 0.064 1.199 C24 20L 10 20L C25 C25 C 0 1 Y N N 42.619 6.473 -40.296 0.881 -0.510 1.198 C25 20L 11 20L C26 C26 C 0 1 Y N N 42.356 7.175 -39.130 0.250 -0.794 -0.005 C26 20L 12 20L C27 C27 C 0 1 Y N N 41.091 7.701 -38.918 0.884 -0.500 -1.204 C27 20L 13 20L C28 C28 C 0 1 Y N N 40.101 7.535 -39.866 2.138 0.078 -1.198 C28 20L 14 20L O10 O10 O 0 1 N N N 43.337 7.345 -38.174 -0.985 -1.359 -0.009 O10 20L 15 20L H19 H19 H 0 1 N N N 37.355 7.186 -42.528 5.049 -0.649 0.825 H19 20L 16 20L H29 H29 H 0 1 N N N 37.645 7.011 -40.930 5.051 -0.643 -0.822 H29 20L 17 20L H39 H39 H 0 1 N N N 38.184 8.336 -41.717 6.076 0.346 0.007 H39 20L 18 20L H21 H21 H 0 1 N N N 45.202 3.196 -38.247 -2.847 2.751 -0.004 H21 20L 19 20L H25 H25 H 0 1 N N N 43.597 6.045 -40.457 0.390 -0.738 2.132 H25 20L 20 20L H17 H17 H 0 1 N N N 47.674 6.499 -37.163 -5.439 -0.636 0.017 H17 20L 21 20L H18 H18 H 0 1 N N N 45.769 8.029 -37.466 -3.488 -2.135 0.004 H18 20L 22 20L H22 H22 H 0 1 N N N 47.393 4.088 -37.565 -5.119 1.804 0.009 H22 20L 23 20L H24 H24 H 0 1 N N N 41.860 5.788 -42.165 2.629 0.285 2.135 H24 20L 24 20L H28 H28 H 0 1 N N N 39.118 7.945 -39.691 2.630 0.311 -2.131 H28 20L 25 20L H27 H27 H 0 1 N N N 40.879 8.243 -38.008 0.395 -0.721 -2.142 H27 20L 26 20L H20 H20 H 0 1 N N N 43.296 4.723 -38.581 -0.890 1.259 -0.012 H20 20L 27 20L H51 H51 H 0 1 N N N 39.078 5.577 -42.193 4.253 1.597 0.899 H51 20L 28 20L H52 H52 H 0 1 N N N 39.671 7.035 -43.059 4.255 1.604 -0.881 H52 20L 29 # 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 20L N13 C15 SING N N 1 20L C15 C23 SING N N 2 20L C17 C18 SING Y N 3 20L C17 C22 DOUB Y N 4 20L C18 C19 DOUB Y N 5 20L C19 C20 SING Y N 6 20L C19 O10 SING N N 7 20L C20 C21 DOUB Y N 8 20L C21 C22 SING Y N 9 20L C23 C24 SING Y N 10 20L C23 C28 DOUB Y N 11 20L C24 C25 DOUB Y N 12 20L C25 C26 SING Y N 13 20L C26 C27 DOUB Y N 14 20L C26 O10 SING N N 15 20L C27 C28 SING Y N 16 20L N13 H19 SING N N 17 20L N13 H29 SING N N 18 20L N13 H39 SING N N 19 20L C15 H51 SING N N 20 20L C15 H52 SING N N 21 20L C25 H25 SING N N 22 20L C20 H20 SING N N 23 20L C21 H21 SING N N 24 20L C17 H17 SING N N 25 20L C18 H18 SING N N 26 20L C22 H22 SING N N 27 20L C24 H24 SING N N 28 20L C28 H28 SING N N 29 20L C27 H27 SING N N 30 # 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 20L SMILES ACDLabs 12.01 "O(c1ccccc1)c2ccc(cc2)C[NH3+]" 20L InChI InChI 1.03 "InChI=1S/C13H13NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10,14H2/p+1" 20L InChIKey InChI 1.03 CCAZAGUSBMVSAR-UHFFFAOYSA-O 20L SMILES_CANONICAL CACTVS 3.385 "[NH3+]Cc1ccc(Oc2ccccc2)cc1" 20L SMILES CACTVS 3.385 "[NH3+]Cc1ccc(Oc2ccccc2)cc1" 20L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)Oc2ccc(cc2)C[NH3+]" 20L SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)Oc2ccc(cc2)C[NH3+]" # 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 20L "SYSTEMATIC NAME" ACDLabs 12.01 "(4-phenoxyphenyl)methanaminium" 20L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4-phenoxyphenyl)methylazanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 20L "Create component" 2012-08-09 EBI 20L "Initial release" 2012-09-28 RCSB 20L "Modify descriptor" 2014-09-05 RCSB #