data_3AC # _chem_comp.id 3AC _chem_comp.name "(2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 I N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-30 _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 406.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3AC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2B5J _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 3AC O11 O11 O 0 1 N N N 143.938 -26.874 74.266 -0.027 0.432 1.183 O11 3AC 1 3AC C11 C11 C 0 1 Y N N 142.942 -26.914 73.282 -1.132 0.781 0.482 C11 3AC 2 3AC C12 C12 C 0 1 Y N N 143.197 -26.365 72.000 -1.962 -0.190 -0.049 C12 3AC 3 3AC I12 I12 I 0 1 N N N 144.990 -25.530 71.543 -1.524 -2.221 0.214 I12 3AC 4 3AC C13 C13 C 0 1 Y N N 142.206 -26.406 71.018 -3.097 0.204 -0.768 C13 3AC 5 3AC O13 O13 O 0 1 N N N 142.454 -25.864 69.760 -3.838 -0.641 -1.247 O13 3AC 6 3AC N14 N14 N 0 1 Y N N 141.001 -26.968 71.286 -3.373 1.511 -0.934 N14 3AC 7 3AC C15 C15 C 0 1 Y N N 140.699 -27.517 72.500 -2.565 2.470 -0.410 C15 3AC 8 3AC C51 C51 C 0 1 N N N 139.321 -28.124 72.684 -2.907 3.923 -0.615 C51 3AC 9 3AC C16 C16 C 0 1 Y N N 141.659 -27.507 73.559 -1.460 2.138 0.291 C16 3AC 10 3AC C61 C61 C 0 1 N N N 141.326 -28.124 74.949 -0.576 3.217 0.862 C61 3AC 11 3AC C62 C62 C 0 1 N N N 142.194 -29.371 75.250 -0.972 3.484 2.316 C62 3AC 12 3AC C21 C21 C 0 1 Y N N 143.930 -25.907 75.314 1.030 0.561 0.338 C21 3AC 13 3AC C22 C22 C 0 1 Y N N 142.931 -24.883 75.470 0.842 1.080 -0.936 C22 3AC 14 3AC C23 C23 C 0 1 Y N N 143.000 -23.968 76.560 1.913 1.214 -1.801 C23 3AC 15 3AC C24 C24 C 0 1 Y N N 144.066 -24.072 77.508 3.177 0.832 -1.404 C24 3AC 16 3AC C25 C25 C 0 1 Y N N 145.061 -25.089 77.355 3.379 0.309 -0.123 C25 3AC 17 3AC C26 C26 C 0 1 Y N N 144.982 -25.988 76.266 2.295 0.180 0.751 C26 3AC 18 3AC C27 C27 C 0 1 N N N 146.216 -25.219 78.350 4.727 -0.100 0.306 C27 3AC 19 3AC C28 C28 C 0 1 N N N 145.882 -26.107 79.504 5.770 0.031 -0.538 C28 3AC 20 3AC N29 N29 N 0 1 N N N 147.100 -25.744 81.786 8.122 -0.682 0.210 N29 3AC 21 3AC C29 C29 C 0 1 N N N 146.562 -25.904 80.765 7.081 -0.367 -0.121 C29 3AC 22 3AC H14 H14 H 0 1 N N N 140.296 -26.978 70.548 -4.162 1.772 -1.434 H14 3AC 23 3AC H511 1H51 H 0 0 N N N 139.074 -28.572 73.674 -2.437 4.281 -1.532 H511 3AC 24 3AC H512 2H51 H 0 0 N N N 138.548 -27.362 72.424 -3.988 4.035 -0.694 H512 3AC 25 3AC H513 3H51 H 0 0 N N N 139.146 -28.883 71.886 -2.542 4.505 0.231 H513 3AC 26 3AC H611 1H61 H 0 0 N N N 141.412 -27.364 75.760 -0.694 4.130 0.280 H611 3AC 27 3AC H612 2H61 H 0 0 N N N 140.239 -28.355 75.040 0.464 2.893 0.823 H612 3AC 28 3AC H621 1H62 H 0 0 N N N 141.955 -29.812 76.245 -0.333 4.264 2.729 H621 3AC 29 3AC H622 2H62 H 0 0 N N N 142.107 -30.130 74.438 -2.012 3.808 2.355 H622 3AC 30 3AC H623 3H62 H 0 0 N N N 143.281 -29.139 75.159 -0.854 2.570 2.899 H623 3AC 31 3AC H22 H22 H 0 1 N N N 142.103 -24.798 74.746 -0.146 1.380 -1.254 H22 3AC 32 3AC H23 H23 H 0 1 N N N 142.232 -23.183 76.669 1.758 1.618 -2.790 H23 3AC 33 3AC H24 H24 H 0 1 N N N 144.120 -23.368 78.356 4.012 0.938 -2.081 H24 3AC 34 3AC H26 H26 H 0 1 N N N 145.755 -26.766 76.157 2.443 -0.224 1.742 H26 3AC 35 3AC H27 H27 H 0 1 N N N 147.194 -24.720 78.245 4.879 -0.504 1.295 H27 3AC 36 3AC H28 H28 H 0 1 N N N 145.133 -26.912 79.425 5.618 0.435 -1.527 H28 3AC 37 # 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 3AC O11 C11 SING N N 1 3AC O11 C21 SING N N 2 3AC C11 C12 DOUB Y N 3 3AC C11 C16 SING Y N 4 3AC C12 I12 SING N N 5 3AC C12 C13 SING Y N 6 3AC C13 O13 DOUB N N 7 3AC C13 N14 SING Y N 8 3AC N14 C15 SING Y N 9 3AC N14 H14 SING N N 10 3AC C15 C51 SING N N 11 3AC C15 C16 DOUB Y N 12 3AC C51 H511 SING N N 13 3AC C51 H512 SING N N 14 3AC C51 H513 SING N N 15 3AC C16 C61 SING N N 16 3AC C61 C62 SING N N 17 3AC C61 H611 SING N N 18 3AC C61 H612 SING N N 19 3AC C62 H621 SING N N 20 3AC C62 H622 SING N N 21 3AC C62 H623 SING N N 22 3AC C21 C22 DOUB Y N 23 3AC C21 C26 SING Y N 24 3AC C22 C23 SING Y N 25 3AC C22 H22 SING N N 26 3AC C23 C24 DOUB Y N 27 3AC C23 H23 SING N N 28 3AC C24 C25 SING Y N 29 3AC C24 H24 SING N N 30 3AC C25 C26 DOUB Y N 31 3AC C25 C27 SING N N 32 3AC C26 H26 SING N N 33 3AC C27 C28 DOUB N E 34 3AC C27 H27 SING N N 35 3AC C28 C29 SING N N 36 3AC C28 H28 SING N N 37 3AC N29 C29 TRIP 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 3AC SMILES ACDLabs 10.04 "IC2=C(Oc1cc(\C=C\C#N)ccc1)C(=C(NC2=O)C)CC" 3AC SMILES_CANONICAL CACTVS 3.341 "CCC1=C(C)NC(=O)C(=C1Oc2cccc(\C=C\C#N)c2)I" 3AC SMILES CACTVS 3.341 "CCC1=C(C)NC(=O)C(=C1Oc2cccc(C=CC#N)c2)I" 3AC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC1=C(NC(=O)C(=C1Oc2cccc(c2)C=CC#N)I)C" 3AC SMILES "OpenEye OEToolkits" 1.5.0 "CCC1=C(NC(=O)C(=C1Oc2cccc(c2)C=CC#N)I)C" 3AC InChI InChI 1.03 "InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+" 3AC InChIKey InChI 1.03 XMFUXIRAVPMVRS-FNORWQNLSA-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 3AC "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]phenyl}prop-2-enenitrile" 3AC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]prop-2-enenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3AC "Create component" 2005-09-30 RCSB 3AC "Modify descriptor" 2011-06-04 RCSB #