data_420 # _chem_comp.id 420 _chem_comp.name "N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ETHYL]-2-IODOACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 I N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-19 _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 461.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 420 _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 2WVP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 420 C1 C1 C 0 1 N N N -25.990 -18.443 2.790 4.384 -0.356 -1.034 C1 420 1 420 C2 C2 C 0 1 N N N -25.057 -17.342 2.284 3.399 0.203 -0.039 C2 420 2 420 O3 O3 O 0 1 N N N -24.818 -16.310 2.920 3.732 0.369 1.115 O3 420 3 420 N4 N4 N 0 1 N N N -24.509 -17.548 1.026 2.150 0.518 -0.432 N4 420 4 420 C5 C5 C 0 1 N N N -23.543 -16.625 0.413 1.193 1.062 0.535 C5 420 5 420 C6 C6 C 0 1 N N N -24.106 -15.246 0.013 -0.141 1.332 -0.164 C6 420 6 420 N7 N7 N 0 1 N N N -23.386 -14.617 -1.138 -1.098 1.875 0.803 N7 420 7 420 S8 S8 S 0 1 N N N -23.566 -12.976 -1.564 -2.481 2.616 0.273 S8 420 8 420 O9 O9 O 0 1 N N N -22.284 -12.440 -1.994 -3.205 2.994 1.436 O9 420 9 420 O10 O10 O 0 1 N N N -24.727 -12.914 -2.439 -2.082 3.541 -0.730 O10 420 10 420 C11 C11 C 0 1 Y N N -23.869 -12.179 0.013 -3.451 1.390 -0.540 C11 420 11 420 C12 C12 C 0 1 Y N N -25.089 -11.506 0.223 -3.716 1.498 -1.871 C12 420 12 420 C13 C13 C 0 1 Y N N -25.341 -10.886 1.445 -4.481 0.538 -2.530 C13 420 13 420 C14 C14 C 0 1 Y N N -24.380 -10.951 2.458 -4.985 -0.536 -1.861 C14 420 14 420 C15 C15 C 0 1 Y N N -23.134 -11.615 2.299 -4.732 -0.681 -0.489 C15 420 15 420 C16 C16 C 0 1 Y N N -22.869 -12.246 1.049 -3.950 0.292 0.182 C16 420 16 420 C17 C17 C 0 1 Y N N -21.622 -12.914 0.896 -3.692 0.145 1.555 C17 420 17 420 C18 C18 C 0 1 Y N N -20.670 -12.963 1.901 -4.188 -0.928 2.230 C18 420 18 420 C19 C19 C 0 1 Y N N -20.938 -12.347 3.115 -4.953 -1.894 1.581 C19 420 19 420 C20 C20 C 0 1 Y N N -22.152 -11.666 3.339 -5.238 -1.781 0.237 C20 420 20 420 N21 N21 N 0 1 N N N -22.313 -11.076 4.595 -6.006 -2.752 -0.402 N21 420 21 420 C22 C22 C 0 1 N N N -21.239 -11.193 5.570 -5.375 -4.074 -0.298 C22 420 22 420 C23 C23 C 0 1 N N N -23.537 -10.355 4.902 -7.374 -2.778 0.132 C23 420 23 420 I I I 0 1 N Y N -25.005 -19.491 3.931 6.269 -0.738 -0.046 I 420 24 420 H11C H11C H 0 0 N N N -26.849 -18.004 3.319 3.995 -1.287 -1.446 H11C 420 25 420 H12C H12C H 0 0 N N N -26.387 -19.037 1.954 4.535 0.363 -1.839 H12C 420 26 420 H4 H4 H 0 1 N N N -24.784 -18.361 0.513 1.883 0.386 -1.355 H4 420 27 420 H51C H51C H 0 0 N N N -22.738 -16.455 1.143 1.042 0.343 1.340 H51C 420 28 420 H52C H52C H 0 0 N N N -23.213 -17.103 -0.521 1.582 1.993 0.947 H52C 420 29 420 H61C H61C H 0 0 N N N -25.160 -15.376 -0.273 0.010 2.051 -0.969 H61C 420 30 420 H62C H62C H 0 0 N N N -23.980 -14.580 0.879 -0.530 0.401 -0.576 H62C 420 31 420 H7 H7 H 0 1 N N N -22.414 -14.728 -0.931 -0.922 1.801 1.754 H7 420 32 420 H12 H12 H 0 1 N N N -25.829 -11.471 -0.563 -3.328 2.341 -2.424 H12 420 33 420 H13 H13 H 0 1 N N N -26.270 -10.360 1.608 -4.677 0.647 -3.586 H13 420 34 420 H14 H14 H 0 1 N N N -24.594 -10.475 3.404 -5.577 -1.272 -2.385 H14 420 35 420 H17 H17 H 0 1 N N N -21.409 -13.403 -0.043 -3.100 0.884 2.076 H17 420 36 420 H18 H18 H 0 1 N N N -19.732 -13.474 1.742 -3.984 -1.033 3.285 H18 420 37 420 H19 H19 H 0 1 N N N -20.202 -12.390 3.904 -5.334 -2.736 2.139 H19 420 38 420 H221 H221 H 0 0 N N N -20.271 -11.223 5.048 -5.272 -4.346 0.753 H221 420 39 420 H222 H222 H 0 0 N N N -21.264 -10.327 6.248 -5.995 -4.814 -0.805 H222 420 40 420 H223 H223 H 0 0 N N N -21.371 -12.118 6.151 -4.390 -4.045 -0.764 H223 420 41 420 H231 H231 H 0 0 N N N -23.594 -10.173 5.985 -7.842 -1.805 -0.021 H231 420 42 420 H232 H232 H 0 0 N N N -23.540 -9.393 4.368 -7.951 -3.544 -0.384 H232 420 43 420 H233 H233 H 0 0 N N N -24.404 -10.953 4.585 -7.344 -3.002 1.198 H233 420 44 # 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 420 C1 C2 SING N N 1 420 C1 I SING N N 2 420 C2 O3 DOUB N N 3 420 C2 N4 SING N N 4 420 N4 C5 SING N N 5 420 C5 C6 SING N N 6 420 C6 N7 SING N N 7 420 N7 S8 SING N N 8 420 S8 O9 DOUB N N 9 420 S8 O10 DOUB N N 10 420 S8 C11 SING N N 11 420 C11 C12 SING Y N 12 420 C11 C16 DOUB Y N 13 420 C12 C13 DOUB Y N 14 420 C13 C14 SING Y N 15 420 C14 C15 DOUB Y N 16 420 C15 C16 SING Y N 17 420 C15 C20 SING Y N 18 420 C16 C17 SING Y N 19 420 C17 C18 DOUB Y N 20 420 C18 C19 SING Y N 21 420 C19 C20 DOUB Y N 22 420 C20 N21 SING N N 23 420 N21 C22 SING N N 24 420 N21 C23 SING N N 25 420 C1 H11C SING N N 26 420 C1 H12C SING N N 27 420 N4 H4 SING N N 28 420 C5 H51C SING N N 29 420 C5 H52C SING N N 30 420 C6 H61C SING N N 31 420 C6 H62C SING N N 32 420 N7 H7 SING N N 33 420 C12 H12 SING N N 34 420 C13 H13 SING N N 35 420 C14 H14 SING N N 36 420 C17 H17 SING N N 37 420 C18 H18 SING N N 38 420 C19 H19 SING N N 39 420 C22 H221 SING N N 40 420 C22 H222 SING N N 41 420 C22 H223 SING N N 42 420 C23 H231 SING N N 43 420 C23 H232 SING N N 44 420 C23 H233 SING N N 45 # 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 420 SMILES ACDLabs 10.04 "ICC(=O)NCCNS(=O)(=O)c1cccc2c1cccc2N(C)C" 420 SMILES_CANONICAL CACTVS 3.352 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCNC(=O)CI" 420 SMILES CACTVS 3.352 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCNC(=O)CI" 420 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCNC(=O)CI" 420 SMILES "OpenEye OEToolkits" 1.6.1 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCNC(=O)CI" 420 InChI InChI 1.03 "InChI=1S/C16H20IN3O3S/c1-20(2)14-7-3-6-13-12(14)5-4-8-15(13)24(22,23)19-10-9-18-16(21)11-17/h3-8,19H,9-11H2,1-2H3,(H,18,21)" 420 InChIKey InChI 1.03 QDHGMMDEGVINBU-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 420 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]-2-iodoacetamide" 420 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]ethyl]-2-iodo-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 420 "Create component" 2009-10-19 EBI 420 "Modify aromatic_flag" 2011-06-04 RCSB 420 "Modify descriptor" 2011-06-04 RCSB #