data_LLX # _chem_comp.id LLX _chem_comp.name "N-(4-aminobiphenyl-3-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-06 _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 288.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LLX _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 3MAX _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 LLX N1 N1 N 0 1 N N N 47.442 18.322 -42.530 -0.699 3.591 -0.126 N1 LLX 1 LLX C2 C2 C 0 1 Y N N 48.441 17.824 -43.389 0.294 2.609 -0.079 C2 LLX 2 LLX C3 C3 C 0 1 Y N N 49.058 18.651 -44.325 1.626 2.961 -0.248 C3 LLX 3 LLX C4 C4 C 0 1 Y N N 50.044 18.153 -45.156 2.609 1.993 -0.202 C4 LLX 4 LLX C5 C5 C 0 1 Y N N 50.413 16.785 -45.070 2.267 0.660 0.015 C5 LLX 5 LLX C6 C6 C 0 1 Y N N 49.788 15.971 -44.127 0.931 0.303 0.185 C6 LLX 6 LLX C7 C7 C 0 1 Y N N 48.798 16.469 -43.300 -0.053 1.275 0.143 C7 LLX 7 LLX N8 N8 N 0 1 N N N 48.187 15.651 -42.317 -1.397 0.920 0.319 N8 LLX 8 LLX C9 C9 C 0 1 N N N 46.860 15.386 -42.222 -1.850 -0.259 -0.150 C9 LLX 9 LLX O10 O10 O 0 1 N N N 46.067 15.809 -43.059 -1.076 -1.051 -0.652 O10 LLX 10 LLX C11 C11 C 0 1 Y N N 46.382 14.522 -41.110 -3.287 -0.590 -0.054 C11 LLX 11 LLX C12 C12 C 0 1 Y N N 47.123 14.429 -39.920 -3.759 -1.811 -0.538 C12 LLX 12 LLX C13 C13 C 0 1 Y N N 46.698 13.620 -38.869 -5.102 -2.115 -0.445 C13 LLX 13 LLX C14 C14 C 0 1 Y N N 45.514 12.908 -38.995 -5.980 -1.211 0.127 C14 LLX 14 LLX C15 C15 C 0 1 Y N N 44.767 12.997 -40.173 -5.518 0.001 0.610 C15 LLX 15 LLX C16 C16 C 0 1 Y N N 45.185 13.799 -41.229 -4.177 0.314 0.527 C16 LLX 16 LLX C17 C17 C 0 1 Y N N 51.478 16.187 -45.948 3.325 -0.379 0.063 C17 LLX 17 LLX C18 C18 C 0 1 Y N N 52.287 15.129 -45.465 4.662 -0.024 -0.107 C18 LLX 18 LLX C19 C19 C 0 1 Y N N 53.247 14.552 -46.276 5.642 -0.995 -0.060 C19 LLX 19 LLX C20 C20 C 0 1 Y N N 53.453 15.026 -47.568 5.299 -2.318 0.154 C20 LLX 20 LLX C21 C21 C 0 1 Y N N 52.669 16.068 -48.063 3.974 -2.676 0.323 C21 LLX 21 LLX C22 C22 C 0 1 Y N N 51.693 16.657 -47.259 2.986 -1.713 0.285 C22 LLX 22 LLX HN1 HN1 H 0 1 N N N 47.119 17.588 -41.933 -1.630 3.346 -0.004 HN1 LLX 23 LLX HN1A HN1A H 0 0 N N N 47.820 19.062 -41.974 -0.457 4.518 -0.276 HN1A LLX 24 LLX H3 H3 H 0 1 N N N 48.764 19.687 -44.402 1.894 3.993 -0.416 H3 LLX 25 LLX H4 H4 H 0 1 N N N 50.532 18.802 -45.868 3.645 2.270 -0.334 H4 LLX 26 LLX H6 H6 H 0 1 N N N 50.081 14.935 -44.041 0.664 -0.730 0.352 H6 LLX 27 LLX HN8 HN8 H 0 1 N N N 48.786 15.233 -41.634 -2.002 1.524 0.778 HN8 LLX 28 LLX H12 H12 H 0 1 N N N 48.038 14.994 -39.819 -3.075 -2.517 -0.985 H12 LLX 29 LLX H13 H13 H 0 1 N N N 47.284 13.548 -37.965 -5.468 -3.059 -0.820 H13 LLX 30 LLX H14 H14 H 0 1 N N N 45.169 12.285 -38.183 -7.030 -1.453 0.198 H14 LLX 31 LLX H15 H15 H 0 1 N N N 43.850 12.434 -40.264 -6.209 0.702 1.055 H15 LLX 32 LLX H16 H16 H 0 1 N N N 44.595 13.865 -42.131 -3.818 1.259 0.908 H16 LLX 33 LLX H18 H18 H 0 1 N N N 52.153 14.770 -44.455 4.931 1.008 -0.275 H18 LLX 34 LLX H19 H19 H 0 1 N N N 53.840 13.729 -45.905 6.679 -0.721 -0.192 H19 LLX 35 LLX H20 H20 H 0 1 N N N 54.221 14.587 -48.188 6.069 -3.075 0.189 H20 LLX 36 LLX H21 H21 H 0 1 N N N 52.818 16.420 -49.073 3.712 -3.710 0.490 H21 LLX 37 LLX H22 H22 H 0 1 N N N 51.101 17.475 -47.642 1.952 -1.993 0.418 H22 LLX 38 # 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 LLX C2 N1 SING N N 1 LLX N1 HN1 SING N N 2 LLX N1 HN1A SING N N 3 LLX C3 C2 DOUB Y N 4 LLX C2 C7 SING Y N 5 LLX C4 C3 SING Y N 6 LLX C3 H3 SING N N 7 LLX C4 C5 DOUB Y N 8 LLX C4 H4 SING N N 9 LLX C17 C5 SING Y N 10 LLX C5 C6 SING Y N 11 LLX C6 C7 DOUB Y N 12 LLX C6 H6 SING N N 13 LLX C7 N8 SING N N 14 LLX N8 C9 SING N N 15 LLX N8 HN8 SING N N 16 LLX O10 C9 DOUB N N 17 LLX C9 C11 SING N N 18 LLX C16 C11 DOUB Y N 19 LLX C11 C12 SING Y N 20 LLX C12 C13 DOUB Y N 21 LLX C12 H12 SING N N 22 LLX C14 C13 SING Y N 23 LLX C13 H13 SING N N 24 LLX C15 C14 DOUB Y N 25 LLX C14 H14 SING N N 26 LLX C16 C15 SING Y N 27 LLX C15 H15 SING N N 28 LLX C16 H16 SING N N 29 LLX C22 C17 DOUB Y N 30 LLX C17 C18 SING Y N 31 LLX C19 C18 DOUB Y N 32 LLX C18 H18 SING N N 33 LLX C20 C19 SING Y N 34 LLX C19 H19 SING N N 35 LLX C21 C20 DOUB Y N 36 LLX C20 H20 SING N N 37 LLX C21 C22 SING Y N 38 LLX C21 H21 SING N N 39 LLX C22 H22 SING N N 40 # 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 LLX SMILES ACDLabs 12.01 "O=C(Nc1cc(ccc1N)c2ccccc2)c3ccccc3" LLX SMILES_CANONICAL CACTVS 3.370 "Nc1ccc(cc1NC(=O)c2ccccc2)c3ccccc3" LLX SMILES CACTVS 3.370 "Nc1ccc(cc1NC(=O)c2ccccc2)c3ccccc3" LLX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2ccc(c(c2)NC(=O)c3ccccc3)N" LLX SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2ccc(c(c2)NC(=O)c3ccccc3)N" LLX InChI InChI 1.03 "InChI=1S/C19H16N2O/c20-17-12-11-16(14-7-3-1-4-8-14)13-18(17)21-19(22)15-9-5-2-6-10-15/h1-13H,20H2,(H,21,22)" LLX InChIKey InChI 1.03 ZWLFHHHQRUYIBT-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 LLX "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-aminobiphenyl-3-yl)benzamide" LLX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(2-azanyl-5-phenyl-phenyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LLX "Create component" 2010-04-06 RCSB LLX "Modify aromatic_flag" 2011-06-04 RCSB LLX "Modify descriptor" 2011-06-04 RCSB #