data_BBJ # _chem_comp.id BBJ _chem_comp.name "N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 Br F N7 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-07 _chem_comp.pdbx_modified_date 2017-12-01 _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 438.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BBJ _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 5WN8 _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 BBJ C5 C1 C 0 1 Y N N 75.593 16.315 31.818 4.160 -2.366 -0.711 C5 BBJ 1 BBJ C4 C2 C 0 1 Y N N 76.864 16.156 31.259 5.295 -1.593 -0.862 C4 BBJ 2 BBJ C2 C3 C 0 1 Y N N 77.400 18.415 31.883 4.187 0.249 0.205 C2 BBJ 3 BBJ C1 C4 C 0 1 Y N N 76.153 18.574 32.443 3.051 -0.522 0.362 C1 BBJ 4 BBJ C6 C5 C 0 1 Y N N 75.252 17.524 32.435 3.033 -1.831 -0.101 C6 BBJ 5 BBJ C10 C6 C 0 1 N N N 73.604 18.146 34.113 0.636 -2.004 0.100 C10 BBJ 6 BBJ O16 O1 O 0 1 Y N N 75.942 18.777 36.836 0.729 1.041 -1.625 O16 BBJ 7 BBJ C3 C7 C 0 1 Y N N 77.767 17.222 31.294 5.310 -0.287 -0.404 C3 BBJ 8 BBJ F7 F1 F 0 1 N N N 78.997 17.124 30.775 6.421 0.467 -0.552 F7 BBJ 9 BBJ BR8 BR1 BR 0 0 N N N 78.580 19.868 31.941 4.213 2.032 0.834 BR8 BBJ 10 BBJ N9 N1 N 0 1 N N N 73.986 17.706 32.984 1.880 -2.611 0.047 N9 BBJ 11 BBJ N11 N2 N 0 1 N N N 72.287 18.197 34.239 -0.338 -2.574 0.745 N11 BBJ 12 BBJ O12 O2 O 0 1 N N N 71.445 17.884 33.179 -0.100 -3.758 1.485 O12 BBJ 13 BBJ C13 C8 C 0 1 Y N N 74.457 18.554 35.291 0.416 -0.705 -0.577 C13 BBJ 14 BBJ C14 C9 C 0 1 Y N N 74.136 19.639 36.278 -0.843 0.062 -0.723 C14 BBJ 15 BBJ N15 N3 N 0 1 Y N N 75.084 19.727 37.227 -0.456 1.117 -1.401 N15 BBJ 16 BBJ N17 N4 N 0 1 Y N N 75.636 18.063 35.734 1.288 0.057 -1.200 N17 BBJ 17 BBJ N18 N5 N 0 1 N N N 73.006 20.401 36.307 -2.113 -0.255 -0.260 N18 BBJ 18 BBJ C19 C10 C 0 1 N N N 72.595 21.149 37.483 -3.234 0.652 -0.516 C19 BBJ 19 BBJ C20 C11 C 0 1 N N N 73.364 22.436 37.775 -4.510 0.072 0.097 C20 BBJ 20 BBJ N21 N6 N 0 1 N N N 72.749 23.143 38.924 -5.632 0.979 -0.159 N21 BBJ 21 BBJ S22 S1 S 0 1 N N N 72.988 22.464 40.381 -7.188 0.453 0.052 S22 BBJ 22 BBJ O23 O3 O 0 1 N N N 73.426 23.481 41.297 -8.029 1.561 -0.239 O23 BBJ 23 BBJ O24 O4 O 0 1 N N N 73.979 21.421 40.359 -7.284 -0.794 -0.622 O24 BBJ 24 BBJ N25 N7 N 0 1 N N N 71.598 21.845 40.914 -7.381 0.130 1.664 N25 BBJ 25 BBJ H1 H1 H 0 1 N N N 74.877 15.508 31.774 4.148 -3.384 -1.072 H1 BBJ 26 BBJ H2 H2 H 0 1 N N N 77.146 15.218 30.804 6.172 -2.009 -1.336 H2 BBJ 27 BBJ H3 H3 H 0 1 N N N 75.878 19.518 32.889 2.178 -0.107 0.844 H3 BBJ 28 BBJ H5 H5 H 0 1 N N N 70.541 17.976 33.455 -0.897 -4.150 1.867 H5 BBJ 29 BBJ H6 H6 H 0 1 N N N 73.106 21.072 35.572 -2.258 -1.078 0.233 H6 BBJ 30 BBJ H7 H7 H 0 1 N N N 71.535 21.414 37.357 -3.025 1.623 -0.067 H7 BBJ 31 BBJ H8 H8 H 0 1 N N N 72.706 20.488 38.355 -3.368 0.770 -1.591 H8 BBJ 32 BBJ H9 H9 H 0 1 N N N 74.409 22.190 38.015 -4.720 -0.900 -0.352 H9 BBJ 33 BBJ H10 H10 H 0 1 N N N 73.335 23.087 36.889 -4.377 -0.046 1.172 H10 BBJ 34 BBJ H11 H11 H 0 1 N N N 73.125 24.069 38.952 -5.463 1.888 -0.452 H11 BBJ 35 BBJ H12 H12 H 0 1 N N N 71.741 21.426 41.811 -6.642 0.264 2.278 H12 BBJ 36 BBJ H13 H13 H 0 1 N N N 70.917 22.573 40.991 -8.234 -0.193 1.995 H13 BBJ 37 BBJ H14 H14 H 0 1 N N N 73.237 17.441 32.376 1.953 -3.576 0.111 H14 BBJ 38 # 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 BBJ F7 C3 SING N N 1 BBJ C4 C3 DOUB Y N 2 BBJ C4 C5 SING Y N 3 BBJ C3 C2 SING Y N 4 BBJ C5 C6 DOUB Y N 5 BBJ C2 BR8 SING N N 6 BBJ C2 C1 DOUB Y N 7 BBJ C6 C1 SING Y N 8 BBJ C6 N9 SING N N 9 BBJ N9 C10 SING N N 10 BBJ O12 N11 SING N N 11 BBJ C10 N11 DOUB N Z 12 BBJ C10 C13 SING N N 13 BBJ C13 N17 DOUB Y N 14 BBJ C13 C14 SING Y N 15 BBJ N17 O16 SING Y N 16 BBJ C14 N18 SING N N 17 BBJ C14 N15 DOUB Y N 18 BBJ N18 C19 SING N N 19 BBJ O16 N15 SING Y N 20 BBJ C19 C20 SING N N 21 BBJ C20 N21 SING N N 22 BBJ N21 S22 SING N N 23 BBJ O24 S22 DOUB N N 24 BBJ S22 N25 SING N N 25 BBJ S22 O23 DOUB N N 26 BBJ C5 H1 SING N N 27 BBJ C4 H2 SING N N 28 BBJ C1 H3 SING N N 29 BBJ O12 H5 SING N N 30 BBJ N18 H6 SING N N 31 BBJ C19 H7 SING N N 32 BBJ C19 H8 SING N N 33 BBJ C20 H9 SING N N 34 BBJ C20 H10 SING N N 35 BBJ N21 H11 SING N N 36 BBJ N25 H12 SING N N 37 BBJ N25 H13 SING N N 38 BBJ N9 H14 SING N N 39 # 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 BBJ SMILES ACDLabs 12.01 "c1c(cc(Br)c(c1)F)NC(=N/O)\c2nonc2NCCNS(N)(=O)=O" BBJ InChI InChI 1.03 "InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)" BBJ InChIKey InChI 1.03 FBKMWOJEPMPVTQ-UHFFFAOYSA-N BBJ SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)NCCNc1nonc1C(/Nc2ccc(F)c(Br)c2)=N/O" BBJ SMILES CACTVS 3.385 "N[S](=O)(=O)NCCNc1nonc1C(Nc2ccc(F)c(Br)c2)=NO" BBJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1N/C(=N\O)/c2c(non2)NCCNS(=O)(=O)N)Br)F" BBJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NC(=NO)c2c(non2)NCCNS(=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 BBJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide" BBJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-bromanyl-4-fluoranyl-phenyl)-~{N}'-oxidanyl-4-[2-(sulfamoylamino)ethylamino]-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 BBJ "Create component" 2017-08-07 RCSB BBJ "Initial release" 2017-12-06 RCSB #