data_26J
# 
_chem_comp.id                                    26J 
_chem_comp.name                                  "2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 F3 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-08-30 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        442.498 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     26J 
_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        4MEU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
26J NBE NBE N 0 1 N N N N N N 56.472 -22.629 37.713 -2.988 -2.939 -0.118 NBE 26J 1  
26J OAE OAE O 0 1 N N N N N N 55.369 -23.108 38.417 -3.941 -3.983 -0.035 OAE 26J 2  
26J CAX CAX C 0 1 Y N N N N N 56.280 -22.084 36.426 -3.405 -1.606 -0.071 CAX 26J 3  
26J CBB CBB C 0 1 Y N N N N N 55.479 -22.721 35.469 -2.486 -0.578 -0.151 CBB 26J 4  
26J SAV SAV S 0 1 N N N N N N 54.752 -24.209 35.818 -0.740 -0.846 -0.313 SAV 26J 5  
26J CAY CAY C 0 1 N N N N N N 53.873 -24.702 34.455 0.162  0.636  -0.388 CAY 26J 6  
26J NAR NAR N 0 1 N N N N N N 53.857 -23.929 33.358 -0.567 1.744  -0.314 NAR 26J 7  
26J CAZ CAZ C 0 1 N N N N N N 54.493 -22.751 33.220 -1.871 1.833  -0.193 CAZ 26J 8  
26J OAD OAD O 0 1 N N N N N N 54.356 -22.106 32.028 -2.310 2.970  -0.146 OAD 26J 9  
26J CBA CBA C 0 1 Y N N N N N 55.278 -22.147 34.210 -2.877 0.776  -0.106 CBA 26J 10 
26J CAK CAK C 0 1 Y N N N N N 55.872 -20.922 33.919 -4.241 1.064  0.021  CAK 26J 11 
26J CAW CAW C 0 1 Y N N N N N 56.662 -20.284 34.863 -5.154 0.036  0.099  CAW 26J 12 
26J CBG CBG C 0 1 N N N N N N 57.297 -18.965 34.552 -6.619 0.361  0.235  CBG 26J 13 
26J FAG FAG F 0 1 N N N N N N 57.982 -18.579 35.610 -7.193 0.468  -1.036 FAG 26J 14 
26J FAH FAH F 0 1 N N N N N N 56.346 -18.097 34.283 -7.258 -0.658 0.950  FAH 26J 15 
26J FAF FAF F 0 1 N N N N N N 58.098 -19.054 33.505 -6.767 1.573  0.918  FAF 26J 16 
26J CAJ CAJ C 0 1 Y N N N N N 56.858 -20.858 36.113 -4.754 -1.291 0.050  CAJ 26J 17 
26J NBF NBF N 0 1 N N N N N N 53.199 -25.888 34.497 1.525  0.660  -0.513 NBF 26J 18 
26J CAM CAM C 0 1 N N N N N N 52.420 -26.383 33.357 2.297  -0.589 -0.598 CAM 26J 19 
26J CAO CAO C 0 1 N N N N N N 52.919 -27.797 33.013 3.428  -0.533 0.436  CAO 26J 20 
26J NBH NBH N 0 1 N N N N N N 53.174 -28.560 34.244 4.208  0.696  0.237  NBH 26J 21 
26J CAN CAN C 0 1 N N N N N N 53.995 -27.964 35.304 3.387  1.892  0.465  CAN 26J 22 
26J CAL CAL C 0 1 N N N N N N 53.258 -26.690 35.722 2.255  1.936  -0.573 CAL 26J 23 
26J C30 C30 C 0 1 N N N N N N 52.646 -29.929 34.398 5.402  0.705  1.093  C30 26J 24 
26J C31 C31 C 0 1 N N N N N N 51.427 -29.928 35.340 6.458  -0.233 0.506  C31 26J 25 
26J C32 C32 C 0 1 N N N N N N 51.802 -30.450 36.739 7.648  -0.324 1.463  C32 26J 26 
26J C33 C33 C 0 1 N N N N N N 50.606 -30.495 37.700 8.705  -1.262 0.876  C33 26J 27 
26J C34 C34 C 0 1 N N N N N N 49.409 -31.259 37.122 9.177  -0.717 -0.474 C34 26J 28 
26J C35 C35 C 0 1 N N N N N N 49.070 -30.819 35.691 7.987  -0.626 -1.431 C35 26J 29 
26J C36 C36 C 0 1 N N N N N N 50.297 -30.794 34.768 6.930  0.312  -0.844 C36 26J 30 
26J H1  H1  H 0 1 N N N N N N 57.111 -23.392 37.615 -2.045 -3.150 -0.202 H1  26J 31 
26J H2  H2  H 0 1 N N N N N N 55.652 -23.442 39.260 -3.558 -4.870 -0.072 H2  26J 32 
26J H3  H3  H 0 1 N N N N N N 55.717 -20.466 32.952 -4.576 2.089  0.058  H3  26J 33 
26J H4  H4  H 0 1 N N N N N N 57.464 -20.348 36.847 -5.489 -2.079 0.112  H4  26J 34 
26J H5  H5  H 0 1 N N N N N N 52.561 -25.718 32.492 1.647  -1.437 -0.384 H5  26J 35 
26J H6  H6  H 0 1 N N N N N N 51.353 -26.419 33.622 2.717  -0.692 -1.598 H6  26J 36 
26J H7  H7  H 0 1 N N N N N N 52.155 -28.316 32.415 3.003  -0.535 1.440  H7  26J 37 
26J H8  H8  H 0 1 N N N N N N 53.850 -27.722 32.433 4.076  -1.400 0.313  H8  26J 38 
26J H10 H10 H 0 1 N N N N N N 54.084 -28.654 36.156 2.963  1.856  1.469  H10 26J 39 
26J H11 H11 H 0 1 N N N N N N 54.998 -27.721 34.923 4.006  2.783  0.364  H11 26J 40 
26J H12 H12 H 0 1 N N N N N N 53.813 -26.159 36.509 2.673  2.071  -1.570 H12 26J 41 
26J H13 H13 H 0 1 N N N N N N 52.246 -26.926 36.083 1.576  2.757  -0.343 H13 26J 42 
26J H14 H14 H 0 1 N N N N N N 52.343 -30.314 33.413 5.803  1.717  1.145  H14 26J 43 
26J H15 H15 H 0 1 N N N N N N 53.430 -30.575 34.820 5.133  0.369  2.095  H15 26J 44 
26J H16 H16 H 0 1 N N N N N N 51.062 -28.895 35.438 6.027  -1.224 0.367  H16 26J 45 
26J H17 H17 H 0 1 N N N N N N 52.209 -31.467 36.637 8.080  0.668  1.602  H17 26J 46 
26J H18 H18 H 0 1 N N N N N N 52.571 -29.789 37.166 7.312  -0.712 2.425  H18 26J 47 
26J H19 H19 H 0 1 N N N N N N 50.922 -30.988 38.631 9.552  -1.327 1.558  H19 26J 48 
26J H20 H20 H 0 1 N N N N N N 50.292 -29.464 37.919 8.273  -2.253 0.737  H20 26J 49 
26J H21 H21 H 0 1 N N N N N N 48.533 -31.081 37.763 9.608  0.274  -0.335 H21 26J 50 
26J H22 H22 H 0 1 N N N N N N 49.646 -32.333 37.115 9.929  -1.386 -0.892 H22 26J 51 
26J H23 H23 H 0 1 N N N N N N 48.637 -29.808 35.728 8.323  -0.238 -2.393 H23 26J 52 
26J H24 H24 H 0 1 N N N N N N 48.331 -31.519 35.274 7.555  -1.617 -1.570 H24 26J 53 
26J H25 H25 H 0 1 N N N N N N 49.998 -30.388 33.790 6.082  0.377  -1.526 H25 26J 54 
26J H26 H26 H 0 1 N N N N N N 50.667 -31.822 34.640 7.361  1.303  -0.705 H26 26J 55 
# 
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 
26J OAD CAZ DOUB N N 1  
26J CAO CAM SING N N 2  
26J CAO NBH SING N N 3  
26J CAZ NAR SING N N 4  
26J CAZ CBA SING N N 5  
26J CAM NBF SING N N 6  
26J NAR CAY DOUB N N 7  
26J FAF CBG SING N N 8  
26J CAK CBA DOUB Y N 9  
26J CAK CAW SING Y N 10 
26J CBA CBB SING Y N 11 
26J NBH C30 SING N N 12 
26J NBH CAN SING N N 13 
26J FAH CBG SING N N 14 
26J C30 C31 SING N N 15 
26J CAY NBF SING N N 16 
26J CAY SAV SING N N 17 
26J NBF CAL SING N N 18 
26J CBG CAW SING N N 19 
26J CBG FAG SING N N 20 
26J C36 C31 SING N N 21 
26J C36 C35 SING N N 22 
26J CAW CAJ DOUB Y N 23 
26J CAN CAL SING N N 24 
26J C31 C32 SING N N 25 
26J CBB SAV SING N N 26 
26J CBB CAX DOUB Y N 27 
26J C35 C34 SING N N 28 
26J CAJ CAX SING Y N 29 
26J CAX NBE SING N N 30 
26J C32 C33 SING N N 31 
26J C34 C33 SING N N 32 
26J NBE OAE SING N N 33 
26J NBE H1  SING N N 34 
26J OAE H2  SING N N 35 
26J CAK H3  SING N N 36 
26J CAJ H4  SING N N 37 
26J CAM H5  SING N N 38 
26J CAM H6  SING N N 39 
26J CAO H7  SING N N 40 
26J CAO H8  SING N N 41 
26J CAN H10 SING N N 42 
26J CAN H11 SING N N 43 
26J CAL H12 SING N N 44 
26J CAL H13 SING N N 45 
26J C30 H14 SING N N 46 
26J C30 H15 SING N N 47 
26J C31 H16 SING N N 48 
26J C32 H17 SING N N 49 
26J C32 H18 SING N N 50 
26J C33 H19 SING N N 51 
26J C33 H20 SING N N 52 
26J C34 H21 SING N N 53 
26J C34 H22 SING N N 54 
26J C35 H23 SING N N 55 
26J C35 H24 SING N N 56 
26J C36 H25 SING N N 57 
26J C36 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 
26J SMILES           ACDLabs              12.01 "FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCN(CC3CCCCC3)CC4)NO"                                                                                           
26J InChI            InChI                1.03  "InChI=1S/C20H25F3N4O2S/c21-20(22,23)14-10-15-17(16(11-14)25-29)30-19(24-18(15)28)27-8-6-26(7-9-27)12-13-4-2-1-3-5-13/h10-11,13,25,29H,1-9,12H2" 
26J InChIKey         InChI                1.03  XXSIMQFFRSHXQZ-UHFFFAOYSA-N                                                                                                                      
26J SMILES_CANONICAL CACTVS               3.385 "ONc1cc(cc2C(=O)N=C(Sc12)N3CCN(CC3)CC4CCCCC4)C(F)(F)F"                                                                                           
26J SMILES           CACTVS               3.385 "ONc1cc(cc2C(=O)N=C(Sc12)N3CCN(CC3)CC4CCCCC4)C(F)(F)F"                                                                                           
26J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)CC4CCCCC4)NO)C(F)(F)F"                                                                                         
26J SMILES           "OpenEye OEToolkits" 1.7.6 "c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)CC4CCCCC4)NO)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 
26J "SYSTEMATIC NAME" ACDLabs              12.01 "2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(hydroxyamino)-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one" 
26J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(oxidanylamino)-6-(trifluoromethyl)-1,3-benzothiazin-4-one"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
26J "Create component" 2013-08-30 RCSB 
26J "Initial release"  2014-02-19 RCSB 
26J "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            26J 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               NBE 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
