data_HQS
# 
_chem_comp.id                                    HQS 
_chem_comp.name                                  "N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 Br F N6 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-07-17 
_chem_comp.pdbx_modified_date                    2018-11-09 
_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                        455.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HQS 
_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        6E41 
_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 
HQS C11 C1  C  0 1 N N N -16.812 20.900 -108.695 3.390  0.335  0.312  C11 HQS 1  
HQS C12 C2  C  0 1 N N N -17.449 21.565 -109.877 4.776  -0.061 -0.200 C12 HQS 2  
HQS C19 C3  C  0 1 Y N N -20.756 23.907 -101.985 -4.582 -2.103 0.872  C19 HQS 3  
HQS C20 C4  C  0 1 Y N N -20.730 25.243 -101.583 -5.603 -1.191 1.056  C20 HQS 4  
HQS C21 C5  C  0 1 Y N N -19.763 26.107 -102.101 -5.486 0.092  0.550  C21 HQS 5  
HQS C22 C6  C  0 1 Y N N -18.803 25.626 -103.003 -4.344 0.465  -0.141 C22 HQS 6  
HQS C02 C7  C  0 1 N N N -19.387 21.516 -104.489 -1.094 -2.209 -0.149 C02 HQS 7  
HQS C05 C8  C  0 1 Y N N -19.526 22.346 -105.781 -0.673 -0.932 0.471  C05 HQS 8  
HQS C09 C9  C  0 1 Y N N -19.040 22.004 -107.082 0.678  -0.327 0.520  C09 HQS 9  
HQS C18 C10 C  0 1 Y N N -19.850 23.442 -102.951 -3.434 -1.730 0.184  C18 HQS 10 
HQS C23 C11 C  0 1 Y N N -18.815 24.288 -103.388 -3.321 -0.444 -0.328 C23 HQS 11 
HQS F25 F1  F  0 1 N N N -19.739 27.443 -101.707 -6.486 0.983  0.731  F25 HQS 12 
HQS N01 N1  N  0 1 N N N -19.760 22.048 -103.198 -2.399 -2.652 -0.004 N01 HQS 13 
HQS N03 N2  N  0 1 N N N -19.103 20.372 -104.579 -0.240 -2.915 -0.829 N03 HQS 14 
HQS N06 N3  N  0 1 Y N N -20.196 23.484 -105.914 -1.405 -0.047 1.112  N06 HQS 15 
HQS N08 N4  N  0 1 Y N N -19.387 22.967 -107.932 0.467  0.787  1.183  N08 HQS 16 
HQS N13 N5  N  0 1 N N N -17.332 20.712 -111.031 5.746  0.974  0.167  N13 HQS 17 
HQS N17 N6  N  0 1 N N N -17.183 22.400 -113.256 7.734  0.408  -1.517 N17 HQS 18 
HQS O04 O1  O  0 1 N N N -19.003 19.613 -103.410 -0.668 -4.078 -1.514 O04 HQS 19 
HQS O07 O2  O  0 1 Y N N -20.096 23.868 -107.227 -0.703 0.868  1.472  O07 HQS 20 
HQS O15 O3  O  0 1 N N N -19.468 21.570 -112.230 8.033  1.852  0.461  O15 HQS 21 
HQS O16 O4  O  0 1 N N N -18.286 19.983 -113.360 7.570  -0.589 0.734  O16 HQS 22 
HQS S10 S1  S  0 1 N N N -18.074 20.492 -107.496 2.189  -0.946 -0.143 S10 HQS 23 
HQS S14 S2  S  0 1 N N N -18.086 21.155 -112.470 7.369  0.656  0.079  S14 HQS 24 
HQS BR  BR1 BR 0 0 N N N -17.466 26.830 -103.723 -4.188 2.219  -0.831 BR  HQS 25 
HQS H1  H1  H  0 1 N N N -16.303 19.981 -109.021 3.419  0.436  1.397  H1  HQS 26 
HQS H2  H2  H  0 1 N N N -16.080 21.583 -108.240 3.095  1.284  -0.134 H2  HQS 27 
HQS H3  H3  H  0 1 N N N -16.943 22.521 -110.076 5.071  -1.011 0.246  H3  HQS 28 
HQS H4  H4  H  0 1 N N N -18.512 21.750 -109.664 4.747  -0.163 -1.285 H4  HQS 29 
HQS H5  H5  H  0 1 N N N -21.476 23.228 -101.551 -4.674 -3.104 1.266  H5  HQS 30 
HQS H6  H6  H  0 1 N N N -21.457 25.608 -100.872 -6.493 -1.479 1.595  H6  HQS 31 
HQS H7  H7  H  0 1 N N N -18.031 23.900 -104.021 -2.431 -0.153 -0.867 H7  HQS 32 
HQS H8  H8  H  0 1 N N N -19.962 21.412 -102.453 -2.595 -3.602 -0.033 H8  HQS 33 
HQS H9  H9  H  0 1 N N N -17.702 19.820 -110.772 5.438  1.845  0.462  H9  HQS 34 
HQS H10 H10 H  0 1 N N N -17.066 23.172 -112.632 8.108  -0.440 -1.803 H10 HQS 35 
HQS H11 H11 H  0 1 N N N -16.286 22.045 -113.519 7.573  1.111  -2.166 H11 HQS 36 
HQS H12 H12 H  0 1 N N N -18.770 18.719 -103.631 0.049  -4.577 -1.928 H12 HQS 37 
# 
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 
HQS O16 S14 DOUB N N 1  
HQS N17 S14 SING N N 2  
HQS S14 O15 DOUB N N 3  
HQS S14 N13 SING N N 4  
HQS N13 C12 SING N N 5  
HQS C12 C11 SING N N 6  
HQS C11 S10 SING N N 7  
HQS N08 O07 SING Y N 8  
HQS N08 C09 DOUB Y N 9  
HQS S10 C09 SING N N 10 
HQS O07 N06 SING Y N 11 
HQS C09 C05 SING Y N 12 
HQS N06 C05 DOUB Y N 13 
HQS C05 C02 SING N N 14 
HQS N03 C02 DOUB N Z 15 
HQS N03 O04 SING N N 16 
HQS C02 N01 SING N N 17 
HQS BR  C22 SING N N 18 
HQS C23 C22 DOUB Y N 19 
HQS C23 C18 SING Y N 20 
HQS N01 C18 SING N N 21 
HQS C22 C21 SING Y N 22 
HQS C18 C19 DOUB Y N 23 
HQS C21 F25 SING N N 24 
HQS C21 C20 DOUB Y N 25 
HQS C19 C20 SING Y N 26 
HQS C11 H1  SING N N 27 
HQS C11 H2  SING N N 28 
HQS C12 H3  SING N N 29 
HQS C12 H4  SING N N 30 
HQS C19 H5  SING N N 31 
HQS C20 H6  SING N N 32 
HQS C23 H7  SING N N 33 
HQS N01 H8  SING N N 34 
HQS N13 H9  SING N N 35 
HQS N17 H10 SING N N 36 
HQS N17 H11 SING N N 37 
HQS O04 H12 SING N N 38 
# 
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 
HQS SMILES           ACDLabs              12.01 "C(Sc2c(C(\Nc1ccc(F)c(c1)Br)=N\O)non2)CNS(N)(=O)=O"                                                                                          
HQS InChI            InChI                1.03  "InChI=1S/C11H12BrFN6O4S2/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-23-18-9)24-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)" 
HQS InChIKey         InChI                1.03  WSIGGURFGMNQNZ-UHFFFAOYSA-N                                                                                                                  
HQS SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)NCCSc1nonc1/C(Nc2ccc(F)c(Br)c2)=N/O"                                                                                            
HQS SMILES           CACTVS               3.385 "N[S](=O)(=O)NCCSc1nonc1C(Nc2ccc(F)c(Br)c2)=NO"                                                                                              
HQS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1N/C(=N\O)/c2c(non2)SCCNS(=O)(=O)N)Br)F"                                                                                           
HQS SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NC(=NO)c2c(non2)SCCNS(=O)(=O)N)Br)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 
HQS "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide"             
HQS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-bromanyl-4-fluoranyl-phenyl)-~{N}'-oxidanyl-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HQS "Create component" 2018-07-17 RCSB 
HQS "Initial release"  2018-11-14 RCSB 
# 
