data_7YG # _chem_comp.id 7YG _chem_comp.name "3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-14 _chem_comp.pdbx_modified_date 2014-09-05 _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 441.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7YG _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 4ACC _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 7YG C1 C1 C 0 1 N N N -3.631 1.031 31.553 5.405 4.054 -0.430 C1 7YG 1 7YG N2 N2 N 0 1 N N N -2.615 0.077 31.044 5.473 3.172 -1.603 N2 7YG 2 7YG C3 C3 C 0 1 N N N -2.206 0.327 29.640 6.331 3.749 -2.647 C3 7YG 3 7YG C4 C4 C 0 1 N N N -2.991 -1.334 31.325 5.934 1.829 -1.226 C4 7YG 4 7YG C5 C5 C 0 1 N N N -1.860 -1.997 32.087 4.887 1.164 -0.330 C5 7YG 5 7YG N6 N6 N 0 1 N N N -1.591 -1.326 33.376 5.346 -0.176 0.046 N6 7YG 6 7YG S7 S7 S 0 1 N N N 0.071 -1.071 33.711 4.614 -0.982 1.293 S7 7YG 7 7YG O8 O8 O 0 1 N N N 0.798 -0.875 32.467 5.255 -2.247 1.384 O8 7YG 8 7YG O9 O9 O 0 1 N N N 0.215 -0.148 34.822 4.543 -0.067 2.377 O9 7YG 9 7YG C10 C10 C 0 1 Y N N 0.482 -2.690 34.381 2.951 -1.301 0.802 C10 7YG 10 7YG C11 C11 C 0 1 Y N N 0.324 -2.930 35.733 2.643 -2.473 0.134 C11 7YG 11 7YG C12 C12 C 0 1 Y N N 0.623 -4.175 36.239 1.343 -2.728 -0.253 C12 7YG 12 7YG C13 C13 C 0 1 Y N N 1.071 -5.197 35.416 0.340 -1.803 0.032 C13 7YG 13 7YG C14 C14 C 0 1 Y N N 1.228 -4.926 34.064 0.656 -0.625 0.706 C14 7YG 14 7YG C15 C15 C 0 1 Y N N 0.938 -3.686 33.537 1.959 -0.382 1.092 C15 7YG 15 7YG C16 C16 C 0 1 Y N N 1.373 -6.523 35.936 -1.059 -2.072 -0.381 C16 7YG 16 7YG C17 C17 C 0 1 Y N N 0.870 -6.990 37.134 -1.392 -3.299 -0.964 C17 7YG 17 7YG N18 N18 N 0 1 Y N N 1.206 -8.174 37.665 -2.634 -3.543 -1.333 N18 7YG 18 7YG C19 C19 C 0 1 Y N N 2.038 -8.943 36.942 -3.576 -2.624 -1.153 C19 7YG 19 7YG C20 C20 C 0 1 Y N N 2.510 -8.498 35.709 -3.246 -1.390 -0.568 C20 7YG 20 7YG N21 N21 N 0 1 Y N N 2.205 -7.286 35.212 -1.993 -1.150 -0.193 N21 7YG 21 7YG C22 C22 C 0 1 N N N 3.426 -9.313 34.875 -4.288 -0.363 -0.365 C22 7YG 22 7YG O23 O23 O 0 1 N N N 3.823 -10.410 35.243 -5.450 -0.619 -0.616 O23 7YG 23 7YG N24 N24 N 0 1 N N N 3.779 -8.684 33.701 -3.952 0.857 0.098 N24 7YG 24 7YG C25 C25 C 0 1 Y N N 4.575 -9.184 32.661 -4.949 1.792 0.395 C25 7YG 25 7YG C26 C26 C 0 1 Y N N 4.849 -8.330 31.609 -6.191 1.374 0.867 C26 7YG 26 7YG C27 C27 C 0 1 Y N N 5.613 -8.783 30.549 -7.147 2.337 1.147 C27 7YG 27 7YG C28 C28 C 0 1 Y N N 6.063 -10.090 30.589 -6.839 3.671 0.949 C28 7YG 28 7YG N29 N29 N 0 1 Y N N 5.817 -10.947 31.592 -5.653 4.034 0.500 N29 7YG 29 7YG C30 C30 C 0 1 Y N N 5.075 -10.471 32.606 -4.714 3.150 0.228 C30 7YG 30 7YG N31 N31 N 0 1 N N N 2.393 -10.197 37.454 -4.877 -2.880 -1.540 N31 7YG 31 7YG H11C H11C H 0 0 N N N -3.881 0.781 32.595 4.995 5.020 -0.725 H11C 7YG 32 7YG H12C H12C H 0 0 N N N -3.228 2.054 31.508 4.764 3.603 0.327 H12C 7YG 33 7YG H13C H13C H 0 0 N N N -4.537 0.966 30.933 6.406 4.194 -0.022 H13C 7YG 34 7YG H31C H31C H 0 0 N N N -1.455 -0.418 29.338 7.354 3.822 -2.277 H31C 7YG 35 7YG H32C H32C H 0 0 N N N -3.085 0.249 28.983 6.308 3.111 -3.530 H32C 7YG 36 7YG H33C H33C H 0 0 N N N -1.776 1.336 29.558 5.968 4.744 -2.907 H33C 7YG 37 7YG H41C H41C H 0 0 N N N -3.909 -1.359 31.930 6.078 1.229 -2.124 H41C 7YG 38 7YG H42C H42C H 0 0 N N N -3.162 -1.867 30.378 6.877 1.907 -0.686 H42C 7YG 39 7YG H51C H51C H 0 0 N N N -2.130 -3.045 32.282 4.743 1.764 0.568 H51C 7YG 40 7YG H52C H52C H 0 0 N N N -0.949 -1.962 31.472 3.943 1.086 -0.871 H52C 7YG 41 7YG H6 H6 H 0 1 N N N -2.048 -0.437 33.366 6.079 -0.590 -0.436 H6 7YG 42 7YG H11 H11 H 0 1 N N N -0.031 -2.147 36.387 3.421 -3.189 -0.086 H11 7YG 43 7YG H15 H15 H 0 1 N N N 1.065 -3.495 32.482 2.205 0.528 1.618 H15 7YG 44 7YG H12 H12 H 0 1 N N N 0.506 -4.359 37.297 1.104 -3.642 -0.775 H12 7YG 45 7YG H14 H14 H 0 1 N N N 1.586 -5.706 33.409 -0.117 0.095 0.929 H14 7YG 46 7YG H17 H17 H 0 1 N N N 0.169 -6.369 37.672 -0.629 -4.049 -1.112 H17 7YG 47 7YG H311 H311 H 0 0 N N N 1.944 -10.337 38.336 -5.056 -3.523 -2.243 H311 7YG 48 7YG H312 H312 H 0 0 N N N 2.104 -10.911 36.816 -5.612 -2.417 -1.108 H312 7YG 49 7YG H24 H24 H 0 1 N N N 3.424 -7.758 33.575 -3.018 1.087 0.226 H24 7YG 50 7YG H26 H26 H 0 1 N N N 4.470 -7.319 31.615 -6.404 0.325 1.012 H26 7YG 51 7YG H30 H30 H 0 1 N N N 4.856 -11.135 33.429 -3.753 3.486 -0.134 H30 7YG 52 7YG H27 H27 H 0 1 N N N 5.851 -8.137 29.717 -8.121 2.050 1.514 H27 7YG 53 7YG H28 H28 H 0 1 N N N 6.652 -10.445 29.757 -7.580 4.426 1.165 H28 7YG 54 # 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 7YG C1 N2 SING N N 1 7YG N2 C3 SING N N 2 7YG N2 C4 SING N N 3 7YG C4 C5 SING N N 4 7YG C5 N6 SING N N 5 7YG N6 S7 SING N N 6 7YG S7 O8 DOUB N N 7 7YG S7 O9 DOUB N N 8 7YG S7 C10 SING N N 9 7YG C10 C11 SING Y N 10 7YG C10 C15 DOUB Y N 11 7YG C11 C12 DOUB Y N 12 7YG C12 C13 SING Y N 13 7YG C13 C14 DOUB Y N 14 7YG C13 C16 SING N N 15 7YG C14 C15 SING Y N 16 7YG C16 C17 SING Y N 17 7YG C16 N21 DOUB Y N 18 7YG C17 N18 DOUB Y N 19 7YG N18 C19 SING Y N 20 7YG C19 C20 DOUB Y N 21 7YG C19 N31 SING N N 22 7YG C20 N21 SING Y N 23 7YG C20 C22 SING N N 24 7YG C22 O23 DOUB N N 25 7YG C22 N24 SING N N 26 7YG N24 C25 SING N N 27 7YG C25 C26 SING Y N 28 7YG C25 C30 DOUB Y N 29 7YG C26 C27 DOUB Y N 30 7YG C27 C28 SING Y N 31 7YG C28 N29 DOUB Y N 32 7YG N29 C30 SING Y N 33 7YG C1 H11C SING N N 34 7YG C1 H12C SING N N 35 7YG C1 H13C SING N N 36 7YG C3 H31C SING N N 37 7YG C3 H32C SING N N 38 7YG C3 H33C SING N N 39 7YG C4 H41C SING N N 40 7YG C4 H42C SING N N 41 7YG C5 H51C SING N N 42 7YG C5 H52C SING N N 43 7YG N6 H6 SING N N 44 7YG C11 H11 SING N N 45 7YG C15 H15 SING N N 46 7YG C12 H12 SING N N 47 7YG C14 H14 SING N N 48 7YG C17 H17 SING N N 49 7YG N31 H311 SING N N 50 7YG N31 H312 SING N N 51 7YG N24 H24 SING N N 52 7YG C26 H26 SING N N 53 7YG C30 H30 SING N N 54 7YG C27 H27 SING N N 55 7YG C28 H28 SING N N 56 # 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 7YG SMILES ACDLabs 12.01 "O=C(c1nc(cnc1N)c2ccc(cc2)S(=O)(=O)NCCN(C)C)Nc3cccnc3" 7YG InChI InChI 1.03 "InChI=1S/C20H23N7O3S/c1-27(2)11-10-24-31(29,30)16-7-5-14(6-8-16)17-13-23-19(21)18(26-17)20(28)25-15-4-3-9-22-12-15/h3-9,12-13,24H,10-11H2,1-2H3,(H2,21,23)(H,25,28)" 7YG InChIKey InChI 1.03 HULMMZPBCUBDJN-UHFFFAOYSA-N 7YG SMILES_CANONICAL CACTVS 3.385 "CN(C)CCN[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cccnc3" 7YG SMILES CACTVS 3.385 "CN(C)CCN[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cccnc3" 7YG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)CCNS(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3cccnc3)N" 7YG SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)CCNS(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3cccnc3)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 7YG "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-6-(4-{[2-(dimethylamino)ethyl]sulfamoyl}phenyl)-N-(pyridin-3-yl)pyrazine-2-carboxamide" 7YG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-azanyl-6-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-N-pyridin-3-yl-pyrazine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7YG "Create component" 2011-12-14 EBI 7YG "Modify descriptor" 2014-09-05 RCSB #