data_N1M # _chem_comp.id N1M _chem_comp.name 2-iodo-N-methylbenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 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 2010-02-15 _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 261.060 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N1M _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 3AE4 _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 N1M I I I 0 1 N N N 12.340 -27.923 58.455 -1.600 0.350 -0.000 I N1M 1 N1M N N N 0 1 N N N 14.943 -25.019 60.574 2.847 1.396 0.000 N N1M 2 N1M O O O 0 1 N N N 14.607 -27.238 60.464 0.651 1.722 -0.001 O N1M 3 N1M C1 C1 C 0 1 Y N N 11.716 -26.671 60.016 0.007 -0.994 -0.001 C1 N1M 4 N1M C2 C2 C 0 1 Y N N 12.701 -25.948 60.869 1.319 -0.516 -0.000 C2 N1M 5 N1M C3 C3 C 0 1 Y N N 12.242 -25.122 61.894 2.384 -1.419 -0.000 C3 N1M 6 N1M C4 C4 C 0 1 Y N N 10.871 -24.978 62.102 2.134 -2.776 -0.001 C4 N1M 7 N1M C5 C5 C 0 1 Y N N 9.947 -25.651 61.302 0.831 -3.243 -0.001 C5 N1M 8 N1M C6 C6 C 0 1 Y N N 10.359 -26.490 60.266 -0.229 -2.354 0.004 C6 N1M 9 N1M C7 C7 C 0 1 N N N 14.171 -26.110 60.626 1.580 0.939 -0.000 C7 N1M 10 N1M C8 C8 C 0 1 N N N 15.984 -24.735 61.546 3.106 2.838 0.001 C8 N1M 11 N1M HN HN H 0 1 N N N 14.796 -24.367 59.830 3.589 0.771 0.005 HN N1M 12 N1M H3 H3 H 0 1 N N N 12.945 -24.596 62.524 3.401 -1.057 -0.000 H3 N1M 13 N1M H4 H4 H 0 1 N N N 10.519 -24.335 62.895 2.957 -3.475 -0.001 H4 N1M 14 N1M H5 H5 H 0 1 N N N 8.891 -25.520 61.488 0.641 -4.306 -0.002 H5 N1M 15 N1M H6 H6 H 0 1 N N N 9.625 -26.999 59.658 -1.243 -2.725 0.008 H6 N1M 16 N1M H8 H8 H 0 1 N N N 16.476 -23.785 61.290 2.664 3.286 0.890 H8 N1M 17 N1M H8A H8A H 0 1 N N N 15.538 -24.658 62.549 4.181 3.015 0.001 H8A N1M 18 N1M H8B H8B H 0 1 N N N 16.726 -25.547 61.536 2.664 3.286 -0.890 H8B N1M 19 # 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 N1M I C1 SING N N 1 N1M N C7 SING N N 2 N1M N C8 SING N N 3 N1M O C7 DOUB N N 4 N1M C1 C2 DOUB Y N 5 N1M C1 C6 SING Y N 6 N1M C2 C3 SING Y N 7 N1M C2 C7 SING N N 8 N1M C3 C4 DOUB Y N 9 N1M C4 C5 SING Y N 10 N1M C5 C6 DOUB Y N 11 N1M N HN SING N N 12 N1M C3 H3 SING N N 13 N1M C4 H4 SING N N 14 N1M C5 H5 SING N N 15 N1M C6 H6 SING N N 16 N1M C8 H8 SING N N 17 N1M C8 H8A SING N N 18 N1M C8 H8B SING N N 19 # 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 N1M SMILES_CANONICAL CACTVS 3.352 "CNC(=O)c1ccccc1I" N1M SMILES CACTVS 3.352 "CNC(=O)c1ccccc1I" N1M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CNC(=O)c1ccccc1I" N1M SMILES "OpenEye OEToolkits" 1.7.0 "CNC(=O)c1ccccc1I" N1M InChI InChI 1.03 "InChI=1S/C8H8INO/c1-10-8(11)6-4-2-3-5-7(6)9/h2-5H,1H3,(H,10,11)" N1M InChIKey InChI 1.03 XVZYFJIGUQHFSR-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 N1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 2-iodo-N-methyl-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 N1M "Create component" 2010-02-15 PDBJ N1M "Modify aromatic_flag" 2011-06-04 RCSB N1M "Modify descriptor" 2011-06-04 RCSB #