data_EBC # _chem_comp.id EBC _chem_comp.name "N,N'-ethane-1,2-diylbis(2-iodoacetamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 I2 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-07 _chem_comp.pdbx_modified_date 2012-06-22 _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 395.965 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EBC _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 4ETP _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 EBC O10 O10 O 0 1 N N N 17.007 -41.396 -33.797 3.259 -1.100 0.008 O10 EBC 1 EBC C2 C2 C 0 1 N N N 17.397 -42.507 -33.467 3.048 0.094 0.008 C2 EBC 2 EBC C1 C1 C 0 1 N N N 17.116 -43.066 -32.104 4.201 1.064 0.004 C1 EBC 3 EBC N3 N3 N 0 1 N N N 18.101 -43.307 -34.271 1.781 0.554 0.007 N3 EBC 4 EBC C4 C4 C 0 1 N N N 18.344 -43.020 -35.674 0.659 -0.388 0.005 C4 EBC 5 EBC C5 C5 C 0 1 N N N 19.799 -42.648 -35.936 -0.659 0.388 0.004 C5 EBC 6 EBC N6 N6 N 0 1 N N N 20.136 -41.346 -35.388 -1.781 -0.554 0.003 N6 EBC 7 EBC C7 C7 C 0 1 N N N 20.832 -41.215 -34.260 -3.048 -0.094 0.001 C7 EBC 8 EBC O9 O9 O 0 1 N N N 20.373 -41.517 -33.170 -3.259 1.100 0.002 O9 EBC 9 EBC C8 C8 C 0 1 N N N 22.223 -40.670 -34.402 -4.201 -1.064 -0.000 C8 EBC 10 EBC H1 H1 H 0 1 N N N 17.535 -44.081 -32.034 4.152 1.691 0.893 H1 EBC 11 EBC I2 I2 I 0 1 N N N 16.061 -43.107 -31.931 6.064 -0.033 -0.003 I2 EBC 12 EBC H3 H3 H 0 1 N N N 17.584 -42.423 -31.344 4.146 1.690 -0.887 H3 EBC 13 EBC H4 H4 H 0 1 N N N 18.481 -44.148 -33.887 1.612 1.509 0.007 H4 EBC 14 EBC H5 H5 H 0 1 N N N 17.702 -42.181 -35.982 0.713 -1.015 -0.885 H5 EBC 15 EBC H6 H6 H 0 1 N N N 18.093 -43.911 -36.268 0.711 -1.016 0.895 H6 EBC 16 EBC H7 H7 H 0 1 N N N 20.448 -43.406 -35.474 -0.712 1.015 0.894 H7 EBC 17 EBC H8 H8 H 0 1 N N N 19.971 -42.631 -37.022 -0.711 1.016 -0.886 H8 EBC 18 EBC H9 H9 H 0 1 N N N 19.837 -40.524 -35.872 -1.612 -1.509 0.002 H9 EBC 19 EBC H10 H10 H 0 1 N N N 22.436 -40.491 -35.466 -4.150 -1.691 0.890 H10 EBC 20 EBC I I I 0 1 N Y N 22.935 -41.366 -34.012 -6.064 0.033 -0.002 I EBC 21 EBC H12 H12 H 0 1 N N N 22.300 -39.723 -33.848 -4.148 -1.690 -0.891 H12 EBC 22 # 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 EBC C5 C4 SING N N 1 EBC C5 N6 SING N N 2 EBC C4 N3 SING N N 3 EBC N6 C7 SING N N 4 EBC C8 C7 SING N N 5 EBC N3 C2 SING N N 6 EBC C7 O9 DOUB N N 7 EBC O10 C2 DOUB N N 8 EBC C2 C1 SING N N 9 EBC C1 H1 SING N N 10 EBC C1 I2 SING N N 11 EBC C1 H3 SING N N 12 EBC N3 H4 SING N N 13 EBC C4 H5 SING N N 14 EBC C4 H6 SING N N 15 EBC C5 H7 SING N N 16 EBC C5 H8 SING N N 17 EBC N6 H9 SING N N 18 EBC C8 H10 SING N N 19 EBC C8 I SING N N 20 EBC C8 H12 SING N N 21 # 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 EBC SMILES ACDLabs 12.01 "O=C(NCCNC(=O)CI)CI" EBC InChI InChI 1.03 "InChI=1S/C6H10I2N2O2/c7-3-5(11)9-1-2-10-6(12)4-8/h1-4H2,(H,9,11)(H,10,12)" EBC InChIKey InChI 1.03 RLFPCLMBTQOMLI-UHFFFAOYSA-N EBC SMILES_CANONICAL CACTVS 3.370 "ICC(=O)NCCNC(=O)CI" EBC SMILES CACTVS 3.370 "ICC(=O)NCCNC(=O)CI" EBC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CNC(=O)CI)NC(=O)CI" EBC SMILES "OpenEye OEToolkits" 1.7.6 "C(CNC(=O)CI)NC(=O)CI" # 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 EBC "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-ethane-1,2-diylbis(2-iodoacetamide)" EBC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-iodanyl-N-[2-(2-iodanylethanoylamino)ethyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EBC "Create component" 2012-05-07 RCSB EBC "Modify name" 2012-05-07 RCSB #