data_8DY # _chem_comp.id 8DY _chem_comp.name "3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-26 _chem_comp.pdbx_modified_date 2017-05-05 _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 439.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8DY _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 5UL1 _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 8DY C1 C1 C 0 1 N N S -1.184 -4.454 -13.747 -5.151 0.187 -0.993 C1 8DY 1 8DY C2 C2 C 0 1 N N N -2.302 -3.400 -14.041 -6.603 0.667 -0.951 C2 8DY 2 8DY C3 C3 C 0 1 N N N -4.252 -3.028 -12.610 -5.979 3.006 -1.012 C3 8DY 3 8DY O1 O1 O 0 1 N N N 0.035 -3.387 -15.827 -4.405 1.256 1.334 O1 8DY 4 8DY O2 O2 O 0 1 N N N 4.370 -11.709 -20.062 5.635 -0.822 -0.335 O2 8DY 5 8DY C11 C4 C 0 1 Y N N 1.871 -9.696 -16.706 1.141 -1.888 0.009 C11 8DY 6 8DY C12 C5 C 0 1 Y N N 1.839 -10.837 -15.902 1.409 -3.249 -0.169 C12 8DY 7 8DY C13 C6 C 0 1 Y N N 2.829 -12.101 -17.558 3.653 -2.795 -0.304 C13 8DY 8 8DY C14 C7 C 0 1 Y N N 2.858 -10.944 -18.391 3.389 -1.427 -0.121 C14 8DY 9 8DY C15 C8 C 0 1 N N N 3.477 -10.918 -19.765 4.500 -0.454 -0.097 C15 8DY 10 8DY C16 C9 C 0 1 Y N N 3.423 -9.770 -21.958 5.292 1.778 0.118 C16 8DY 11 8DY C17 C10 C 0 1 Y N N 3.055 -8.592 -22.599 5.031 3.072 -0.314 C17 8DY 12 8DY C18 C11 C 0 1 Y N N 3.519 -8.326 -23.878 6.055 3.996 -0.380 C18 8DY 13 8DY C19 C12 C 0 1 Y N N 4.344 -9.228 -24.525 7.339 3.634 -0.018 C19 8DY 14 8DY C20 C13 C 0 1 Y N N 4.704 -10.405 -23.895 7.603 2.346 0.412 C20 8DY 15 8DY C21 C14 C 0 1 Y N N 4.246 -10.682 -22.617 6.582 1.419 0.486 C21 8DY 16 8DY N N1 N 0 1 N N N -3.639 -3.875 -13.629 -6.672 1.957 -0.252 N 8DY 17 8DY C C15 C 0 1 N N N -0.907 -4.539 -12.253 -5.079 -1.156 -1.722 C 8DY 18 8DY O O3 O 0 1 N N N 1.369 -3.796 -13.784 -5.181 -1.093 1.347 O 8DY 19 8DY C10 C16 C 0 1 Y N N 0.759 -6.080 -16.648 -1.842 0.364 0.411 C10 8DY 20 8DY C4 C17 C 0 1 N N N -4.546 -4.029 -14.764 -8.066 2.336 0.017 C4 8DY 21 8DY C5 C18 C 0 1 Y N N 0.751 -5.829 -15.282 -2.868 -0.559 0.497 C5 8DY 22 8DY C6 C19 C 0 1 Y N N 1.092 -6.821 -14.379 -2.595 -1.913 0.425 C6 8DY 23 8DY C7 C20 C 0 1 Y N N 1.442 -8.074 -14.848 -1.295 -2.350 0.266 C7 8DY 24 8DY C8 C21 C 0 1 Y N N 1.466 -8.357 -16.215 -0.257 -1.424 0.179 C8 8DY 25 8DY C9 C22 C 0 1 Y N N 1.116 -7.338 -17.102 -0.539 -0.061 0.247 C9 8DY 26 8DY N1 N2 N 0 1 Y N N 2.308 -12.014 -16.314 2.651 -3.667 -0.320 N1 8DY 27 8DY N2 N3 N 0 1 N N N 3.298 -13.288 -17.950 4.955 -3.234 -0.463 N2 8DY 28 8DY N3 N4 N 0 1 Y N N 2.372 -9.766 -17.957 2.136 -1.012 0.032 N3 8DY 29 8DY N4 N5 N 0 1 N N N 2.990 -9.997 -20.629 4.257 0.840 0.187 N4 8DY 30 8DY S S1 S 0 1 N N N 0.332 -4.216 -14.699 -4.530 -0.009 0.699 S 8DY 31 8DY H1 H1 H 0 1 N N N -1.568 -5.433 -14.071 -4.541 0.920 -1.522 H1 8DY 32 8DY H2 H2 H 0 1 N N N -2.070 -2.475 -13.492 -6.977 0.785 -1.969 H2 8DY 33 8DY H3 H3 H 0 1 N N N -2.317 -3.192 -15.121 -7.213 -0.065 -0.423 H3 8DY 34 8DY H4 H4 H 0 1 N N N -3.562 -2.918 -11.760 -6.446 3.114 -1.991 H4 8DY 35 8DY H5 H5 H 0 1 N N N -4.468 -2.038 -13.038 -6.045 3.951 -0.472 H5 8DY 36 8DY H6 H6 H 0 1 N N N -5.189 -3.490 -12.264 -4.931 2.732 -1.138 H6 8DY 37 8DY H7 H7 H 0 1 N N N 1.419 -10.763 -14.910 0.596 -3.960 -0.182 H7 8DY 38 8DY H8 H8 H 0 1 N N N 2.408 -7.885 -22.101 4.028 3.356 -0.597 H8 8DY 39 8DY H9 H9 H 0 1 N N N 3.235 -7.409 -24.372 5.853 5.003 -0.716 H9 8DY 40 8DY H10 H10 H 0 1 N N N 4.706 -9.014 -25.520 8.140 4.357 -0.075 H10 8DY 41 8DY H11 H11 H 0 1 N N N 5.345 -11.112 -24.401 8.607 2.066 0.694 H11 8DY 42 8DY H12 H12 H 0 1 N N N 4.527 -11.605 -22.131 6.788 0.414 0.822 H12 8DY 43 8DY H14 H14 H 0 1 N N N -1.854 -4.684 -11.712 -4.045 -1.499 -1.752 H14 8DY 44 8DY H15 H15 H 0 1 N N N -0.237 -5.388 -12.052 -5.689 -1.889 -1.194 H15 8DY 45 8DY H16 H16 H 0 1 N N N -0.430 -3.607 -11.915 -5.453 -1.039 -2.739 H16 8DY 46 8DY H17 H17 H 0 1 N N N 0.490 -5.303 -17.348 -2.061 1.420 0.469 H17 8DY 47 8DY H18 H18 H 0 1 N N N -5.524 -4.383 -14.407 -8.535 1.575 0.641 H18 8DY 48 8DY H19 H19 H 0 1 N N N -4.669 -3.060 -15.269 -8.088 3.295 0.536 H19 8DY 49 8DY H20 H20 H 0 1 N N N -4.127 -4.760 -15.471 -8.608 2.420 -0.924 H20 8DY 50 8DY H21 H21 H 0 1 N N N 1.085 -6.618 -13.318 -3.400 -2.630 0.492 H21 8DY 51 8DY H22 H22 H 0 1 N N N 1.702 -8.849 -14.143 -1.083 -3.408 0.211 H22 8DY 52 8DY H23 H23 H 0 1 N N N 1.124 -7.535 -18.164 0.261 0.661 0.180 H23 8DY 53 8DY H24 H24 H 0 1 N N N 3.178 -13.954 -17.214 5.144 -4.184 -0.509 H24 8DY 54 8DY H25 H25 H 0 1 N N N 2.797 -13.593 -18.760 5.678 -2.591 -0.529 H25 8DY 55 8DY H26 H26 H 0 1 N N N 2.248 -9.417 -20.294 3.363 1.122 0.439 H26 8DY 56 # 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 8DY C19 C20 DOUB Y N 1 8DY C19 C18 SING Y N 2 8DY C20 C21 SING Y N 3 8DY C18 C17 DOUB Y N 4 8DY C21 C16 DOUB Y N 5 8DY C17 C16 SING Y N 6 8DY C16 N4 SING N N 7 8DY N4 C15 SING N N 8 8DY O2 C15 DOUB N N 9 8DY C15 C14 SING N N 10 8DY C14 N3 DOUB Y N 11 8DY C14 C13 SING Y N 12 8DY N3 C11 SING Y N 13 8DY N2 C13 SING N N 14 8DY C13 N1 DOUB Y N 15 8DY C9 C10 DOUB Y N 16 8DY C9 C8 SING Y N 17 8DY C11 C8 SING N N 18 8DY C11 C12 DOUB Y N 19 8DY C10 C5 SING Y N 20 8DY N1 C12 SING Y N 21 8DY C8 C7 DOUB Y N 22 8DY O1 S DOUB N N 23 8DY C5 S SING N N 24 8DY C5 C6 DOUB Y N 25 8DY C7 C6 SING Y N 26 8DY C4 N SING N N 27 8DY S O DOUB N N 28 8DY S C1 SING N N 29 8DY C2 C1 SING N N 30 8DY C2 N SING N N 31 8DY C1 C SING N N 32 8DY N C3 SING N N 33 8DY C1 H1 SING N N 34 8DY C2 H2 SING N N 35 8DY C2 H3 SING N N 36 8DY C3 H4 SING N N 37 8DY C3 H5 SING N N 38 8DY C3 H6 SING N N 39 8DY C12 H7 SING N N 40 8DY C17 H8 SING N N 41 8DY C18 H9 SING N N 42 8DY C19 H10 SING N N 43 8DY C20 H11 SING N N 44 8DY C21 H12 SING N N 45 8DY C H14 SING N N 46 8DY C H15 SING N N 47 8DY C H16 SING N N 48 8DY C10 H17 SING N N 49 8DY C4 H18 SING N N 50 8DY C4 H19 SING N N 51 8DY C4 H20 SING N N 52 8DY C6 H21 SING N N 53 8DY C7 H22 SING N N 54 8DY C9 H23 SING N N 55 8DY N2 H24 SING N N 56 8DY N2 H25 SING N N 57 8DY N4 H26 SING N N 58 # 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 8DY SMILES ACDLabs 12.01 "C(C)(CN(C)C)S(=O)(=O)c3ccc(c1cnc(c(n1)C(=O)Nc2ccccc2)N)cc3" 8DY InChI InChI 1.03 "InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)/t15-/m0/s1" 8DY InChIKey InChI 1.03 GNEFGLFGNKFHAR-HNNXBMFYSA-N 8DY SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CN(C)C)[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3ccccc3" 8DY SMILES CACTVS 3.385 "C[CH](CN(C)C)[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3ccccc3" 8DY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](CN(C)C)S(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3ccccc3)N" 8DY SMILES "OpenEye OEToolkits" 2.0.6 "CC(CN(C)C)S(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3ccccc3)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 8DY "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide" 8DY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-azanyl-6-[4-[(2~{S})-1-(dimethylamino)propan-2-yl]sulfonylphenyl]-~{N}-phenyl-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 8DY "Create component" 2017-01-26 RCSB 8DY "Initial release" 2017-05-10 RCSB #