data_EBM # _chem_comp.id EBM _chem_comp.name "2-iodo-N-(1-methylethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 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 289.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EBM _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 3AEC _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 EBM I I I 0 1 N N N -23.458 -27.740 58.529 -1.671 1.045 0.035 I EBM 1 EBM N N N 0 1 N N N -20.901 -25.120 61.494 2.676 -0.357 0.106 N EBM 2 EBM O O O 0 1 N N N -21.310 -26.907 60.223 0.963 1.056 0.110 O EBM 3 EBM C1 C1 C 0 1 Y N N -24.150 -26.382 59.966 -0.989 -0.935 -0.021 C1 EBM 4 EBM C2 C2 C 0 1 Y N N -23.212 -25.690 60.900 0.381 -1.204 0.008 C2 EBM 5 EBM C3 C3 C 0 1 Y N N -23.742 -24.798 61.835 0.827 -2.526 -0.029 C3 EBM 6 EBM C4 C4 C 0 1 Y N N -25.117 -24.565 61.885 -0.087 -3.557 -0.095 C4 EBM 7 EBM C5 C5 C 0 1 Y N N -25.992 -25.212 61.010 -1.443 -3.284 -0.124 C5 EBM 8 EBM C6 C6 C 0 1 Y N N -25.516 -26.114 60.058 -1.893 -1.977 -0.082 C6 EBM 9 EBM C7 C7 C 0 1 N N N -21.728 -25.943 60.847 1.354 -0.094 0.078 C7 EBM 10 EBM C8 C8 C 0 1 N N N -19.842 -24.391 60.823 3.641 0.743 0.175 C8 EBM 11 EBM C9 C9 C 0 1 N N N -20.208 -22.915 60.717 4.942 0.241 0.804 C9 EBM 12 EBM C10 C10 C 0 1 N N N -18.529 -24.577 61.574 3.923 1.263 -1.236 C10 EBM 13 EBM HN HN H 0 1 N N N -21.016 -25.001 62.480 2.988 -1.276 0.084 HN EBM 14 EBM H3 H3 H 0 1 N N N -23.085 -24.286 62.522 1.885 -2.741 -0.007 H3 EBM 15 EBM H4 H4 H 0 1 N N N -25.511 -23.872 62.613 0.257 -4.581 -0.124 H4 EBM 16 EBM H5 H5 H 0 1 N N N -27.051 -25.011 61.071 -2.154 -4.095 -0.175 H5 EBM 17 EBM H6 H6 H 0 1 N N N -26.207 -26.606 59.390 -2.953 -1.770 -0.100 H6 EBM 18 EBM H8 H8 H 0 1 N N N -19.717 -24.786 59.804 3.230 1.548 0.783 H8 EBM 19 EBM H9 H9 H 0 1 N N N -19.399 -22.372 60.207 5.353 -0.565 0.195 H9 EBM 20 EBM H9A H9A H 0 1 N N N -21.140 -22.809 60.142 5.660 1.060 0.855 H9A EBM 21 EBM H9B H9B H 0 1 N N N -20.350 -22.499 61.725 4.741 -0.129 1.809 H9B EBM 22 EBM H10 H10 H 0 1 N N N -17.730 -24.022 61.060 4.334 0.457 -1.845 H10 EBM 23 EBM H10A H10A H 0 0 N N N -18.637 -24.197 62.601 2.996 1.620 -1.684 H10A EBM 24 EBM H10B H10B H 0 0 N N N -18.272 -25.646 61.603 4.641 2.081 -1.185 H10B EBM 25 # 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 EBM I C1 SING N N 1 EBM N C7 SING N N 2 EBM N C8 SING N N 3 EBM O C7 DOUB N N 4 EBM C1 C2 DOUB Y N 5 EBM C1 C6 SING Y N 6 EBM C2 C3 SING Y N 7 EBM C2 C7 SING N N 8 EBM C3 C4 DOUB Y N 9 EBM C4 C5 SING Y N 10 EBM C5 C6 DOUB Y N 11 EBM C8 C9 SING N N 12 EBM C8 C10 SING N N 13 EBM N HN SING N N 14 EBM C3 H3 SING N N 15 EBM C4 H4 SING N N 16 EBM C5 H5 SING N N 17 EBM C6 H6 SING N N 18 EBM C8 H8 SING N N 19 EBM C9 H9 SING N N 20 EBM C9 H9A SING N N 21 EBM C9 H9B SING N N 22 EBM C10 H10 SING N N 23 EBM C10 H10A SING N N 24 EBM C10 H10B SING N N 25 # 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 EBM SMILES_CANONICAL CACTVS 3.352 "CC(C)NC(=O)c1ccccc1I" EBM SMILES CACTVS 3.352 "CC(C)NC(=O)c1ccccc1I" EBM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)NC(=O)c1ccccc1I" EBM SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)NC(=O)c1ccccc1I" EBM InChI InChI 1.03 "InChI=1S/C10H12INO/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,1-2H3,(H,12,13)" EBM InChIKey InChI 1.03 PSGIDUPRPSJZRV-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 EBM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 2-iodo-N-propan-2-yl-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 EBM "Create component" 2010-02-23 PDBJ EBM "Modify aromatic_flag" 2011-06-04 RCSB EBM "Modify descriptor" 2011-06-04 RCSB #