data_11J # _chem_comp.id 11J _chem_comp.name N-biphenyl-3-yl-2-iodobenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 I N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-23 _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 399.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 11J _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 3AEG _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 11J I I I 0 1 N N N -23.617 -27.706 58.547 -3.518 1.156 0.395 I 11J 1 11J N N N 0 1 N N N -21.380 -24.443 60.721 0.438 -0.937 -0.521 N 11J 2 11J O O O 0 1 N N N -21.524 -26.697 60.696 -0.956 0.726 -0.046 O 11J 3 11J C1 C1 C 0 1 Y N N -24.425 -26.363 59.936 -3.235 -0.885 0.015 C1 11J 4 11J C2 C2 C 0 1 Y N N -23.558 -25.524 60.817 -1.955 -1.376 -0.250 C2 11J 5 11J C3 C3 C 0 1 Y N N -24.167 -24.647 61.717 -1.775 -2.738 -0.502 C3 11J 6 11J C4 C4 C 0 1 Y N N -25.559 -24.566 61.785 -2.861 -3.588 -0.487 C4 11J 7 11J C5 C5 C 0 1 Y N N -26.368 -25.352 60.964 -4.127 -3.095 -0.224 C5 11J 8 11J C6 C6 C 0 1 Y N N -25.810 -26.242 60.046 -4.312 -1.748 0.032 C6 11J 9 11J C7 C7 C 0 1 N N N -22.058 -25.599 60.746 -0.796 -0.459 -0.265 C7 11J 10 11J C8 C8 C 0 1 Y N N -20.116 -24.239 61.174 1.517 -0.056 -0.645 C8 11J 11 11J C9 C9 C 0 1 Y N N -19.475 -23.041 60.839 2.781 -0.445 -0.229 C9 11J 12 11J C10 C10 C 0 1 Y N N -18.173 -22.780 61.280 3.853 0.435 -0.354 C10 11J 13 11J C11 C11 C 0 1 Y N N -17.515 -23.730 62.065 3.649 1.702 -0.897 C11 11J 14 11J C12 C12 C 0 1 Y N N -18.148 -24.925 62.406 2.387 2.083 -1.309 C12 11J 15 11J C13 C13 C 0 1 Y N N -19.446 -25.178 61.963 1.324 1.208 -1.190 C13 11J 16 11J C14 C14 C 0 1 Y N N -17.483 -21.503 60.921 5.208 0.026 0.090 C14 11J 17 11J C15 C15 C 0 1 Y N N -16.848 -20.741 61.906 6.281 0.906 -0.036 C15 11J 18 11J C16 C16 C 0 1 Y N N -16.201 -19.549 61.571 7.539 0.520 0.379 C16 11J 19 11J C17 C17 C 0 1 Y N N -16.184 -19.112 60.246 7.737 -0.738 0.918 C17 11J 20 11J C18 C18 C 0 1 Y N N -16.814 -19.869 59.258 6.675 -1.617 1.045 C18 11J 21 11J C19 C19 C 0 1 Y N N -17.459 -21.061 59.595 5.412 -1.239 0.638 C19 11J 22 11J HN HN H 0 1 N N N -21.852 -23.653 60.330 0.578 -1.892 -0.616 HN 11J 23 11J H3 H3 H 0 1 N N N -23.559 -24.030 62.362 -0.788 -3.124 -0.708 H3 11J 24 11J H4 H4 H 0 1 N N N -26.017 -23.883 62.485 -2.723 -4.641 -0.681 H4 11J 25 11J H5 H5 H 0 1 N N N -27.442 -25.270 61.040 -4.974 -3.765 -0.214 H5 11J 26 11J H6 H6 H 0 1 N N N -26.453 -26.840 59.418 -5.302 -1.370 0.241 H6 11J 27 11J H9 H9 H 0 1 N N N -19.991 -22.310 60.234 2.934 -1.428 0.192 H9 11J 28 11J H11 H11 H 0 1 N N N -16.510 -23.538 62.410 4.478 2.388 -0.996 H11 11J 29 11J H12 H12 H 0 1 N N N -17.633 -25.655 63.013 2.231 3.066 -1.729 H12 11J 30 11J H13 H13 H 0 1 N N N -19.935 -26.103 62.231 0.340 1.508 -1.518 H13 11J 31 11J H15 H15 H 0 1 N N N -16.858 -21.076 62.933 6.128 1.889 -0.457 H15 11J 32 11J H16 H16 H 0 1 N N N -15.714 -18.965 62.338 8.371 1.202 0.282 H16 11J 33 11J H17 H17 H 0 1 N N N -15.685 -18.190 59.986 8.723 -1.037 1.241 H17 11J 34 11J H18 H18 H 0 1 N N N -16.803 -19.533 58.232 6.835 -2.598 1.466 H18 11J 35 11J H19 H19 H 0 1 N N N -17.942 -21.645 58.826 4.583 -1.923 0.742 H19 11J 36 # 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 11J I C1 SING N N 1 11J N C7 SING N N 2 11J N C8 SING N N 3 11J O C7 DOUB N N 4 11J C1 C2 DOUB Y N 5 11J C1 C6 SING Y N 6 11J C2 C3 SING Y N 7 11J C2 C7 SING N N 8 11J C3 C4 DOUB Y N 9 11J C4 C5 SING Y N 10 11J C5 C6 DOUB Y N 11 11J C8 C9 DOUB Y N 12 11J C8 C13 SING Y N 13 11J C9 C10 SING Y N 14 11J C10 C11 DOUB Y N 15 11J C10 C14 SING Y N 16 11J C11 C12 SING Y N 17 11J C12 C13 DOUB Y N 18 11J C14 C15 DOUB Y N 19 11J C14 C19 SING Y N 20 11J C15 C16 SING Y N 21 11J C16 C17 DOUB Y N 22 11J C17 C18 SING Y N 23 11J C18 C19 DOUB Y N 24 11J N HN SING N N 25 11J C3 H3 SING N N 26 11J C4 H4 SING N N 27 11J C5 H5 SING N N 28 11J C6 H6 SING N N 29 11J C9 H9 SING N N 30 11J C11 H11 SING N N 31 11J C12 H12 SING N N 32 11J C13 H13 SING N N 33 11J C15 H15 SING N N 34 11J C16 H16 SING N N 35 11J C17 H17 SING N N 36 11J C18 H18 SING N N 37 11J C19 H19 SING N N 38 # 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 11J SMILES_CANONICAL CACTVS 3.352 "Ic1ccccc1C(=O)Nc2cccc(c2)c3ccccc3" 11J SMILES CACTVS 3.352 "Ic1ccccc1C(=O)Nc2cccc(c2)c3ccccc3" 11J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2cccc(c2)NC(=O)c3ccccc3I" 11J SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2cccc(c2)NC(=O)c3ccccc3I" 11J InChI InChI 1.03 "InChI=1S/C19H14INO/c20-18-12-5-4-11-17(18)19(22)21-16-10-6-9-15(13-16)14-7-2-1-3-8-14/h1-13H,(H,21,22)" 11J InChIKey InChI 1.03 HKKUOXBTPBBQJA-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 11J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-iodo-N-(3-phenylphenyl)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 11J "Create component" 2010-02-23 PDBJ 11J "Modify aromatic_flag" 2011-06-04 RCSB 11J "Modify descriptor" 2011-06-04 RCSB #