data_96D # _chem_comp.id 96D _chem_comp.name "N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 F2 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-03 _chem_comp.pdbx_modified_date 2019-01-04 _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 369.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 96D _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 5Q0A _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 96D N3 N1 N 0 1 N N N 14.807 61.643 18.726 -0.285 -2.268 0.786 N3 96D 1 96D C4 C1 C 0 1 N N N 14.563 61.530 20.088 -1.292 -1.488 0.345 C4 96D 2 96D C8 C2 C 0 1 Y N N 17.111 60.525 17.796 1.845 -1.026 -0.436 C8 96D 3 96D C10 C3 C 0 1 Y N N 19.196 61.633 17.446 2.145 0.984 -1.707 C10 96D 4 96D C13 C4 C 0 1 Y N N 17.772 59.414 18.296 2.842 -0.628 0.433 C13 96D 5 96D C15 C5 C 0 1 N N N 19.396 57.367 19.420 5.103 2.229 0.821 C15 96D 6 96D C20 C6 C 0 1 Y N N 13.101 63.614 24.513 -5.270 1.350 -0.019 C20 96D 7 96D C21 C7 C 0 1 Y N N 13.097 64.548 23.480 -4.231 1.011 -0.885 C21 96D 8 96D C24 C8 C 0 1 N N N 12.740 63.989 25.859 -6.288 2.264 -0.444 C24 96D 9 96D C11 C9 C 0 1 Y N N 19.873 60.541 17.955 3.143 1.386 -0.839 C11 96D 10 96D C12 C10 C 0 1 Y N N 19.157 59.432 18.372 3.494 0.580 0.234 C12 96D 11 96D C18 C11 C 0 1 Y N N 13.775 61.990 23.067 -4.383 -0.021 1.592 C18 96D 12 96D C23 C12 C 0 1 Y N N 13.765 62.935 22.017 -3.340 -0.356 0.726 C23 96D 13 96D C9 C13 C 0 1 Y N N 17.813 61.638 17.368 1.497 -0.221 -1.505 C9 96D 14 96D F16 F1 F 0 1 N N N 18.590 56.658 18.582 5.699 2.193 -0.444 F16 96D 15 96D F17 F2 F 0 1 N N N 20.554 56.765 19.753 4.143 3.247 0.855 F17 96D 16 96D N19 N2 N 0 1 Y N N 13.440 62.324 24.313 -5.318 0.819 1.202 N19 96D 17 96D N2 N3 N 0 1 N N N 14.102 62.669 20.684 -2.353 -1.243 1.139 N2 96D 18 96D N22 N4 N 0 1 Y N N 13.429 64.210 22.237 -3.293 0.168 -0.492 N22 96D 19 96D N25 N5 N 0 1 N N N 12.453 64.318 26.912 -7.095 2.988 -0.781 N25 96D 20 96D O14 O1 O 0 1 N N N 19.965 58.430 18.838 4.475 0.974 1.088 O14 96D 21 96D O5 O2 O 0 1 N N N 14.765 60.484 20.693 -1.244 -1.007 -0.771 O5 96D 22 96D O6 O3 O 0 1 N N N 14.889 59.226 18.131 1.909 -3.376 0.568 O6 96D 23 96D O7 O4 O 0 1 N N N 14.986 60.973 16.380 0.501 -2.949 -1.452 O7 96D 24 96D S1 S1 S 0 1 N N N 15.351 60.503 17.682 1.021 -2.563 -0.187 S1 96D 25 96D H1 H1 H 0 1 N N N 14.626 62.542 18.328 -0.324 -2.652 1.676 H1 96D 26 96D H2 H2 H 0 1 N N N 19.752 62.493 17.105 1.871 1.611 -2.542 H2 96D 27 96D H3 H3 H 0 1 N N N 17.217 58.547 18.622 3.113 -1.257 1.268 H3 96D 28 96D H4 H4 H 0 1 N N N 18.842 57.667 20.322 5.865 2.422 1.576 H4 96D 29 96D H5 H5 H 0 1 N N N 12.818 65.569 23.693 -4.193 1.437 -1.877 H5 96D 30 96D H6 H6 H 0 1 N N N 20.951 60.553 18.027 3.649 2.327 -0.997 H6 96D 31 96D H7 H7 H 0 1 N N N 14.061 60.971 22.855 -4.422 -0.451 2.582 H7 96D 32 96D H8 H8 H 0 1 N N N 17.290 62.499 16.978 0.717 -0.533 -2.184 H8 96D 33 96D H9 H9 H 0 1 N N N 13.985 63.444 20.063 -2.427 -1.686 1.999 H9 96D 34 # 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 96D O7 S1 DOUB N N 1 96D C9 C10 DOUB Y N 2 96D C9 C8 SING Y N 3 96D C10 C11 SING Y N 4 96D S1 C8 SING N N 5 96D S1 O6 DOUB N N 6 96D S1 N3 SING N N 7 96D C8 C13 DOUB Y N 8 96D C11 C12 DOUB Y N 9 96D C13 C12 SING Y N 10 96D C12 O14 SING N N 11 96D F16 C15 SING N N 12 96D N3 C4 SING N N 13 96D O14 C15 SING N N 14 96D C15 F17 SING N N 15 96D C4 N2 SING N N 16 96D C4 O5 DOUB N N 17 96D N2 C23 SING N N 18 96D C23 N22 DOUB Y N 19 96D C23 C18 SING Y N 20 96D N22 C21 SING Y N 21 96D C18 N19 DOUB Y N 22 96D C21 C20 DOUB Y N 23 96D N19 C20 SING Y N 24 96D C20 C24 SING N N 25 96D C24 N25 TRIP N N 26 96D N3 H1 SING N N 27 96D C10 H2 SING N N 28 96D C13 H3 SING N N 29 96D C15 H4 SING N N 30 96D C21 H5 SING N N 31 96D C11 H6 SING N N 32 96D C18 H7 SING N N 33 96D C9 H8 SING N N 34 96D N2 H9 SING N N 35 # 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 96D SMILES ACDLabs 12.01 "N(C(Nc1cnc(C#N)cn1)=O)S(c2cc(ccc2)OC(F)F)(=O)=O" 96D InChI InChI 1.03 "InChI=1S/C13H9F2N5O4S/c14-12(15)24-9-2-1-3-10(4-9)25(22,23)20-13(21)19-11-7-17-8(5-16)6-18-11/h1-4,6-7,12H,(H2,18,19,20,21)" 96D InChIKey InChI 1.03 OWMYCUOZBLTFPG-UHFFFAOYSA-N 96D SMILES_CANONICAL CACTVS 3.385 "FC(F)Oc1cccc(c1)[S](=O)(=O)NC(=O)Nc2cnc(cn2)C#N" 96D SMILES CACTVS 3.385 "FC(F)Oc1cccc(c1)[S](=O)(=O)NC(=O)Nc2cnc(cn2)C#N" 96D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)S(=O)(=O)NC(=O)Nc2cnc(cn2)C#N)OC(F)F" 96D SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)S(=O)(=O)NC(=O)Nc2cnc(cn2)C#N)OC(F)F" # 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 96D "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide" 96D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[3-[bis(fluoranyl)methoxy]phenyl]sulfonyl-3-(5-cyanopyrazin-2-yl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 96D "Create component" 2017-04-03 RCSB 96D "Initial release" 2019-01-09 RCSB #