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 
# 
