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 #