data_12J # _chem_comp.id 12J _chem_comp.name "2-iodo-N-[3-(1-methylethoxy)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 I N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-Iodo-N-(3-isopropoxyphenyl)benzamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-19 _chem_comp.pdbx_modified_date 2020-06-17 _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 381.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 12J _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 3AE7 _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 12J I I I 0 1 N N N 22.909 -27.467 -58.484 -2.312 1.657 -0.172 I 12J 1 12J N N N 0 1 N N N 20.994 -24.386 -61.472 0.357 -2.041 0.102 N 12J 2 12J C1 C1 C 0 1 Y N N 23.884 -26.265 -59.887 -2.933 -0.322 0.126 C1 12J 3 12J O1 O1 O 0 1 N N N 21.016 -26.215 -60.158 -0.186 0.100 -0.132 O1 12J 4 12J C2 C2 C 0 1 Y N N 23.116 -25.396 -60.825 -1.990 -1.349 0.188 C2 12J 5 12J O2 O2 O 0 1 N N N 17.155 -21.774 -60.392 4.145 0.869 0.467 O2 12J 6 12J C3 C3 C 0 1 Y N N 23.821 -24.615 -61.740 -2.413 -2.665 0.387 C3 12J 7 12J C4 C4 C 0 1 Y N N 25.215 -24.651 -61.764 -3.757 -2.941 0.521 C4 12J 8 12J C5 C5 C 0 1 Y N N 25.933 -25.465 -60.887 -4.687 -1.918 0.460 C5 12J 9 12J C6 C6 C 0 1 Y N N 25.274 -26.267 -59.955 -4.275 -0.612 0.268 C6 12J 10 12J C7 C7 C 0 1 N N N 21.614 -25.359 -60.794 -0.551 -1.046 0.042 C7 12J 11 12J C8 C8 C 0 1 Y N N 19.650 -24.229 -61.498 1.708 -1.769 -0.136 C8 12J 12 12J C9 C9 C 0 1 Y N N 19.081 -23.086 -60.936 2.261 -0.570 0.290 C9 12J 13 12J C10 C10 C 0 1 Y N N 17.698 -22.905 -60.959 3.601 -0.304 0.052 C10 12J 14 12J C11 C11 C 0 1 Y N N 16.885 -23.874 -61.553 4.385 -1.238 -0.610 C11 12J 15 12J C12 C12 C 0 1 Y N N 17.449 -25.014 -62.123 3.833 -2.432 -1.033 C12 12J 16 12J C13 C13 C 0 1 Y N N 18.832 -25.189 -62.099 2.500 -2.703 -0.793 C13 12J 17 12J C14 C14 C 0 1 N N N 16.106 -21.028 -61.020 5.499 1.127 0.089 C14 12J 18 12J C15 C15 C 0 1 N N N 15.342 -20.233 -59.967 5.744 2.637 0.065 C15 12J 19 12J C16 C16 C 0 1 N N N 16.679 -20.102 -62.086 6.444 0.473 1.099 C16 12J 20 12J HN HN H 0 1 N N N 21.555 -23.739 -61.988 0.073 -2.944 0.313 HN 12J 21 12J H3 H3 H 0 1 N N N 23.286 -23.981 -62.432 -1.689 -3.465 0.435 H3 12J 22 12J H4 H4 H 0 1 N N N 25.749 -24.037 -62.475 -4.085 -3.959 0.675 H4 12J 23 12J H5 H5 H 0 1 N N N 27.012 -25.474 -60.930 -5.739 -2.140 0.566 H5 12J 24 12J H6 H6 H 0 1 N N N 25.845 -26.892 -59.284 -5.006 0.183 0.226 H6 12J 25 12J H9 H9 H 0 1 N N N 19.714 -22.338 -60.481 1.648 0.156 0.805 H9 12J 26 12J H11 H11 H 0 1 N N N 15.814 -23.739 -61.570 5.429 -1.031 -0.795 H11 12J 27 12J H12 H12 H 0 1 N N N 16.817 -25.760 -62.582 4.445 -3.157 -1.549 H12 12J 28 12J H13 H13 H 0 1 N N N 19.272 -26.068 -62.546 2.072 -3.639 -1.121 H13 12J 29 12J H14 H14 H 0 1 N N N 15.411 -21.724 -61.512 5.683 0.713 -0.903 H14 12J 30 12J H15 H15 H 0 1 N N N 14.537 -19.661 -60.451 5.559 3.050 1.056 H15 12J 31 12J H15A H15A H 0 0 N N N 14.908 -20.924 -59.230 6.776 2.833 -0.224 H15A 12J 32 12J H15B H15B H 0 0 N N N 16.030 -19.540 -59.460 5.070 3.103 -0.655 H15B 12J 33 12J H16 H16 H 0 1 N N N 15.862 -19.537 -62.559 6.269 -0.603 1.116 H16 12J 34 12J H16A H16A H 0 0 N N N 17.388 -19.402 -61.620 7.476 0.669 0.810 H16A 12J 35 12J H16B H16B H 0 0 N N N 17.200 -20.699 -62.848 6.259 0.886 2.090 H16B 12J 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 12J I C1 SING N N 1 12J N C7 SING N N 2 12J N C8 SING N N 3 12J C1 C2 DOUB Y N 4 12J C1 C6 SING Y N 5 12J O1 C7 DOUB N N 6 12J C2 C3 SING Y N 7 12J C2 C7 SING N N 8 12J O2 C10 SING N N 9 12J O2 C14 SING N N 10 12J C3 C4 DOUB Y N 11 12J C4 C5 SING Y N 12 12J C5 C6 DOUB Y N 13 12J C8 C9 DOUB Y N 14 12J C8 C13 SING Y N 15 12J C9 C10 SING Y N 16 12J C10 C11 DOUB Y N 17 12J C11 C12 SING Y N 18 12J C12 C13 DOUB Y N 19 12J C14 C15 SING N N 20 12J C14 C16 SING N N 21 12J N HN SING N N 22 12J C3 H3 SING N N 23 12J C4 H4 SING N N 24 12J C5 H5 SING N N 25 12J C6 H6 SING N N 26 12J C9 H9 SING N N 27 12J C11 H11 SING N N 28 12J C12 H12 SING N N 29 12J C13 H13 SING N N 30 12J C14 H14 SING N N 31 12J C15 H15 SING N N 32 12J C15 H15A SING N N 33 12J C15 H15B SING N N 34 12J C16 H16 SING N N 35 12J C16 H16A SING N N 36 12J C16 H16B SING N N 37 # # 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 12J SMILES_CANONICAL CACTVS 3.352 "CC(C)Oc1cccc(NC(=O)c2ccccc2I)c1" 12J SMILES CACTVS 3.352 "CC(C)Oc1cccc(NC(=O)c2ccccc2I)c1" 12J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)Oc1cccc(c1)NC(=O)c2ccccc2I" 12J SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)Oc1cccc(c1)NC(=O)c2ccccc2I" 12J InChI InChI 1.03 "InChI=1S/C16H16INO2/c1-11(2)20-13-7-5-6-12(10-13)18-16(19)14-8-3-4-9-15(14)17/h3-11H,1-2H3,(H,18,19)" 12J InChIKey InChI 1.03 NBAUMFNNRDRNGY-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id 12J _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "2-iodo-N-(3-propan-2-yloxyphenyl)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 12J "Create component" 2010-02-19 PDBJ 12J "Modify aromatic_flag" 2011-06-04 RCSB 12J "Modify descriptor" 2011-06-04 RCSB 12J "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 12J _pdbx_chem_comp_synonyms.name "2-Iodo-N-(3-isopropoxyphenyl)benzamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##