data_EQ8 # _chem_comp.id EQ8 _chem_comp.name "[2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 F3 N4 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-04-09 _chem_comp.pdbx_modified_date 2018-07-27 _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 491.528 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EQ8 _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 6G83 _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 EQ8 C04 C1 C 0 1 Y N N -5.717 -18.800 80.927 4.131 -1.661 0.474 C04 EQ8 1 EQ8 C05 C2 C 0 1 Y N N -4.687 -19.724 81.433 3.137 -0.615 0.396 C05 EQ8 2 EQ8 C07 C3 C 0 1 N N N -2.267 -21.670 81.274 0.479 0.656 0.664 C07 EQ8 3 EQ8 C09 C4 C 0 1 N N N -3.494 -21.021 83.463 2.434 1.712 -0.151 C09 EQ8 4 EQ8 C11 C5 C 0 1 Y N N -4.616 -20.010 82.839 3.458 0.672 -0.084 C11 EQ8 5 EQ8 C12 C6 C 0 1 Y N N -5.555 -19.393 83.707 4.776 0.909 -0.486 C12 EQ8 6 EQ8 C13 C7 C 0 1 Y N N -6.541 -18.509 83.230 5.732 -0.087 -0.415 C13 EQ8 7 EQ8 C14 C8 C 0 1 Y N N -6.635 -18.205 81.846 5.449 -1.350 0.050 C14 EQ8 8 EQ8 C15 C9 C 0 1 N N N -7.556 -17.868 84.261 7.137 0.223 -0.862 C15 EQ8 9 EQ8 C20 C10 C 0 1 N N N -0.174 -23.360 81.054 -1.559 -0.442 1.512 C20 EQ8 10 EQ8 C21 C11 C 0 1 N N N 0.863 -24.145 80.092 -2.771 -0.741 0.621 C21 EQ8 11 EQ8 C23 C12 C 0 1 N N N -0.130 -23.450 78.063 -2.820 1.677 -0.124 C23 EQ8 12 EQ8 C24 C13 C 0 1 N N N -1.006 -22.324 78.779 -1.600 1.977 0.769 C24 EQ8 13 EQ8 C28 C14 C 0 1 N N N 0.946 -27.282 77.855 -5.981 0.102 -0.735 C28 EQ8 14 EQ8 C29 C15 C 0 1 N N N 1.222 -26.610 76.447 -7.494 0.140 -0.513 C29 EQ8 15 EQ8 C30 C16 C 0 1 N N N 2.328 -27.302 75.567 -8.209 -0.271 -1.802 C30 EQ8 16 EQ8 C31 C17 C 0 1 N N N 2.522 -28.826 75.850 -7.786 -1.689 -2.190 C31 EQ8 17 EQ8 C32 C18 C 0 1 N N N 1.236 -29.521 76.392 -6.272 -1.727 -2.412 C32 EQ8 18 EQ8 C33 C19 C 0 1 N N N 0.542 -28.784 77.623 -5.558 -1.316 -1.123 C33 EQ8 19 EQ8 F16 F1 F 0 1 N N N -8.607 -17.326 83.653 7.735 -0.940 -1.360 F16 EQ8 20 EQ8 F17 F2 F 0 1 N N N -8.049 -18.775 85.139 7.103 1.196 -1.866 F17 EQ8 21 EQ8 F18 F3 F 0 1 N N N -6.983 -16.914 84.995 7.878 0.699 0.225 F18 EQ8 22 EQ8 N02 N1 N 1 1 N N N -5.841 -18.427 79.352 3.823 -2.872 0.933 N02 EQ8 23 EQ8 N08 N2 N 0 1 N N N -2.443 -21.732 82.560 1.162 1.687 0.173 N08 EQ8 24 EQ8 N19 N3 N 0 1 N N N -1.204 -22.425 80.356 -0.852 0.728 0.972 N19 EQ8 25 EQ8 N22 N4 N 0 1 N N N 0.256 -24.587 78.892 -3.523 0.506 0.417 N22 EQ8 26 EQ8 O03 O1 O 0 1 N N N -4.859 -18.668 78.684 2.687 -3.114 1.296 O03 EQ8 27 EQ8 O10 O2 O 0 1 N N N -3.513 -21.204 84.660 2.826 2.783 -0.581 O10 EQ8 28 EQ8 O26 O3 O 0 1 N N N -0.417 -26.702 80.222 -5.358 1.964 1.071 O26 EQ8 29 EQ8 O27 O4 O 0 1 N N N -1.694 -26.227 78.288 -5.311 -0.400 1.798 O27 EQ8 30 EQ8 S06 S1 S 0 1 N N N -3.451 -20.541 80.245 1.446 -0.831 0.885 S06 EQ8 31 EQ8 S25 S2 S 0 1 N N N -0.381 -26.233 78.863 -5.134 0.589 0.793 S25 EQ8 32 EQ8 H121 H1 H 0 0 N N N -5.511 -19.608 84.764 5.052 1.885 -0.858 H121 EQ8 33 EQ8 H141 H2 H 0 0 N N N -7.397 -17.527 81.490 6.225 -2.101 0.090 H141 EQ8 34 EQ8 H201 H3 H 0 0 N N N -0.739 -24.114 81.621 -1.895 -0.230 2.527 H201 EQ8 35 EQ8 H202 H4 H 0 0 N N N 0.416 -22.745 81.749 -0.890 -1.302 1.520 H202 EQ8 36 EQ8 H211 H5 H 0 0 N N N 1.254 -25.019 80.633 -2.432 -1.125 -0.341 H211 EQ8 37 EQ8 H212 H6 H 0 0 N N N 1.693 -23.468 79.840 -3.408 -1.480 1.106 H212 EQ8 38 EQ8 H232 H7 H 0 0 N N N -0.710 -23.836 77.212 -3.489 2.537 -0.130 H232 EQ8 39 EQ8 H231 H8 H 0 0 N N N 0.791 -22.975 77.694 -2.486 1.463 -1.140 H231 EQ8 40 EQ8 H242 H9 H 0 0 N N N -0.529 -21.355 78.570 -0.963 2.714 0.282 H242 EQ8 41 EQ8 H241 H10 H 0 0 N N N -2.006 -22.346 78.321 -1.938 2.360 1.732 H241 EQ8 42 EQ8 H281 H11 H 0 0 N N N 1.865 -27.243 78.459 -5.714 0.793 -1.535 H281 EQ8 43 EQ8 H292 H12 H 0 0 N N N 1.532 -25.570 76.624 -7.762 -0.551 0.286 H292 EQ8 44 EQ8 H291 H13 H 0 0 N N N 0.281 -26.620 75.877 -7.796 1.150 -0.237 H291 EQ8 45 EQ8 H302 H14 H 0 0 N N N 3.285 -26.793 75.755 -9.287 -0.244 -1.645 H302 EQ8 46 EQ8 H301 H15 H 0 0 N N N 2.051 -27.182 74.509 -7.941 0.419 -2.602 H301 EQ8 47 EQ8 H311 H16 H 0 0 N N N 2.817 -29.320 74.913 -8.053 -2.380 -1.391 H311 EQ8 48 EQ8 H312 H17 H 0 0 N N N 3.323 -28.944 76.595 -8.295 -1.982 -3.109 H312 EQ8 49 EQ8 H321 H18 H 0 0 N N N 0.506 -29.576 75.571 -5.971 -2.737 -2.688 H321 EQ8 50 EQ8 H322 H19 H 0 0 N N N 1.506 -30.538 76.711 -6.005 -1.037 -3.212 H322 EQ8 51 EQ8 H332 H20 H 0 0 N N N -0.546 -28.817 77.463 -4.480 -1.343 -1.281 H332 EQ8 52 EQ8 H331 H21 H 0 0 N N N 0.796 -29.344 78.535 -5.825 -2.007 -0.323 H331 EQ8 53 EQ8 H1 H22 H 0 1 N N N -6.669 -18.027 78.960 4.504 -3.561 0.978 H1 EQ8 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 EQ8 C30 C31 SING N N 1 EQ8 C30 C29 SING N N 2 EQ8 C31 C32 SING N N 3 EQ8 C32 C33 SING N N 4 EQ8 C29 C28 SING N N 5 EQ8 C33 C28 SING N N 6 EQ8 C28 S25 SING N N 7 EQ8 C23 C24 SING N N 8 EQ8 C23 N22 SING N N 9 EQ8 O27 S25 DOUB N N 10 EQ8 O03 N02 DOUB N N 11 EQ8 C24 N19 SING N N 12 EQ8 S25 N22 SING N N 13 EQ8 S25 O26 DOUB N N 14 EQ8 N22 C21 SING N N 15 EQ8 N02 C04 SING N N 16 EQ8 C21 C20 SING N N 17 EQ8 S06 C07 SING N N 18 EQ8 S06 C05 SING N N 19 EQ8 N19 C20 SING N N 20 EQ8 N19 C07 SING N N 21 EQ8 C04 C05 DOUB Y N 22 EQ8 C04 C14 SING Y N 23 EQ8 C07 N08 DOUB N N 24 EQ8 C05 C11 SING Y N 25 EQ8 C14 C13 DOUB Y N 26 EQ8 N08 C09 SING N N 27 EQ8 C11 C09 SING N N 28 EQ8 C11 C12 DOUB Y N 29 EQ8 C13 C12 SING Y N 30 EQ8 C13 C15 SING N N 31 EQ8 C09 O10 DOUB N N 32 EQ8 F16 C15 SING N N 33 EQ8 C15 F18 SING N N 34 EQ8 C15 F17 SING N N 35 EQ8 C12 H121 SING N N 36 EQ8 C14 H141 SING N N 37 EQ8 C20 H201 SING N N 38 EQ8 C20 H202 SING N N 39 EQ8 C21 H211 SING N N 40 EQ8 C21 H212 SING N N 41 EQ8 C23 H232 SING N N 42 EQ8 C23 H231 SING N N 43 EQ8 C24 H242 SING N N 44 EQ8 C24 H241 SING N N 45 EQ8 C28 H281 SING N N 46 EQ8 C29 H292 SING N N 47 EQ8 C29 H291 SING N N 48 EQ8 C30 H302 SING N N 49 EQ8 C30 H301 SING N N 50 EQ8 C31 H311 SING N N 51 EQ8 C31 H312 SING N N 52 EQ8 C32 H321 SING N N 53 EQ8 C32 H322 SING N N 54 EQ8 C33 H332 SING N N 55 EQ8 C33 H331 SING N N 56 EQ8 N02 H1 SING N N 57 # 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 EQ8 InChI InChI 1.03 "InChI=1S/C19H21F3N4O4S2/c20-19(21,22)12-10-14-16(15(11-12)24-28)31-18(23-17(14)27)25-6-8-26(9-7-25)32(29,30)13-4-2-1-3-5-13/h10-11,13H,1-9H2/p+1" EQ8 InChIKey InChI 1.03 VHHRHWGBLOBVLW-UHFFFAOYSA-O EQ8 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cc([NH+]=O)c2SC(=NC(=O)c2c1)N3CCN(CC3)[S](=O)(=O)C4CCCCC4" EQ8 SMILES CACTVS 3.385 "FC(F)(F)c1cc([NH+]=O)c2SC(=NC(=O)c2c1)N3CCN(CC3)[S](=O)(=O)C4CCCCC4" EQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)S(=O)(=O)C4CCCCC4)[NH+]=O)C(F)(F)F" EQ8 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)S(=O)(=O)C4CCCCC4)[NH+]=O)C(F)(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 EQ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EQ8 "Create component" 2018-04-09 RCSB EQ8 "Initial release" 2018-08-01 RCSB #