data_EBS # _chem_comp.id EBS _chem_comp.name "3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N4 O6 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-04-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 514.619 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EBS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1OF0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 EBS C1 C1 C 0 1 Y N N -0.321 33.119 39.693 2.043 2.454 -1.103 C1 EBS 1 EBS C2 C2 C 0 1 Y N N 0.247 33.733 40.838 3.172 1.704 -1.480 C2 EBS 2 EBS C3 C3 C 0 1 Y N N 0.421 32.075 38.977 0.892 1.862 -0.606 C3 EBS 3 EBS C4 C4 C 0 1 Y N N 1.599 33.332 41.319 3.133 0.319 -1.349 C4 EBS 4 EBS C5 C5 C 0 1 Y N N 1.729 31.687 39.455 0.865 0.474 -0.480 C5 EBS 5 EBS C6 C6 C 0 1 Y N N 2.316 32.314 40.620 1.977 -0.292 -0.848 C6 EBS 6 EBS N7 N7 N 0 1 Y N N -0.642 34.728 41.417 4.237 2.487 -1.960 N7 EBS 7 EBS C8 C8 C 0 1 Y N N -1.851 34.801 40.650 3.977 3.852 -1.972 C8 EBS 8 EBS S9 S9 S 0 1 Y N N -1.933 33.733 39.283 2.330 4.192 -1.360 S9 EBS 9 EBS C10 C10 C 0 1 Y N N -6.778 34.243 43.290 6.649 8.446 -3.395 C10 EBS 10 EBS C11 C11 C 0 1 Y N N -6.231 35.433 43.881 5.521 9.196 -3.017 C11 EBS 11 EBS C12 C12 C 0 1 Y N N -7.783 33.475 43.980 7.801 9.038 -3.893 C12 EBS 12 EBS C13 C13 C 0 1 Y N N -6.701 35.871 45.203 5.562 10.581 -3.147 C13 EBS 13 EBS C14 C14 C 0 1 Y N N -8.234 33.935 45.301 7.828 10.425 -4.019 C14 EBS 14 EBS C15 C15 C 0 1 Y N N -7.693 35.123 45.904 6.717 11.192 -3.648 C15 EBS 15 EBS N16 N16 N 0 1 Y N N -5.164 36.156 43.028 4.456 8.413 -2.538 N16 EBS 16 EBS C17 C17 C 0 1 Y N N -5.074 35.250 41.732 4.716 7.049 -2.526 C17 EBS 17 EBS S18 S18 S 0 1 Y N N -6.135 33.829 41.710 6.363 6.708 -3.140 S18 EBS 18 EBS N19 N19 N 0 1 N N N -4.246 35.538 40.698 3.996 6.044 -2.162 N19 EBS 19 EBS N20 N20 N 0 1 N N N -2.820 35.630 40.984 4.697 4.856 -2.336 N20 EBS 20 EBS C21 C21 C 0 1 N N N -3.676 36.152 43.700 3.226 9.050 -2.109 C21 EBS 21 EBS C22 C22 C 0 1 N N N -3.461 36.696 45.135 2.266 9.181 -3.242 C22 EBS 22 EBS S23 S23 S 0 1 N N N -9.452 33.055 46.204 9.257 11.214 -4.643 S23 EBS 23 EBS C24 C24 C 0 1 N N N -0.346 35.569 42.658 5.468 1.851 -2.385 C24 EBS 24 EBS C25 C25 C 0 1 N N N -0.444 34.743 43.952 5.423 1.505 -3.835 C25 EBS 25 EBS S26 S26 S 0 1 N N N 2.622 30.410 38.609 -0.565 -0.314 0.141 S26 EBS 26 EBS O39 O39 O 0 1 N N N -9.794 33.913 47.900 10.180 11.529 -3.331 O39 EBS 27 EBS O45 O45 O 0 1 N N N 1.946 28.755 38.905 -1.701 0.564 -0.096 O45 EBS 28 EBS O46 O46 O 0 1 N N N 4.015 29.677 37.570 -0.557 -1.673 -0.377 O46 EBS 29 EBS O47 O47 O 0 1 N N N 3.821 31.850 38.374 -0.346 -0.386 1.759 O47 EBS 30 EBS O48 O48 O 0 1 N N N -10.457 32.854 44.519 9.985 10.248 -5.453 O48 EBS 31 EBS O49 O49 O 0 1 N N N -11.021 32.205 46.614 8.826 12.483 -5.208 O49 EBS 32 EBS H3 H3 H 0 1 N N N 0.003 31.611 38.119 0.034 2.464 -0.322 H3 EBS 33 EBS H4 H4 H 0 1 N N N 2.025 33.798 42.172 3.978 -0.302 -1.626 H4 EBS 34 EBS H6 H6 H 0 1 N N N 3.279 32.017 40.954 1.954 -1.374 -0.747 H6 EBS 35 EBS H12 H12 H 0 1 N N N -8.189 32.596 43.544 8.658 8.435 -4.178 H12 EBS 36 EBS H13 H13 H 0 1 N N N -6.299 36.751 45.640 4.716 11.203 -2.869 H13 EBS 37 EBS H15 H15 H 0 1 N N N -8.028 35.440 46.860 6.741 12.275 -3.746 H15 EBS 38 EBS H211 1H21 H 0 0 N N N -3.335 35.106 43.705 2.795 8.440 -1.310 H211 EBS 39 EBS H212 2H21 H 0 0 N N N -3.121 36.869 43.077 3.484 10.033 -1.704 H212 EBS 40 EBS H221 1H22 H 0 0 N N N -4.437 36.876 45.610 2.684 9.805 -4.039 H221 EBS 41 EBS H222 2H22 H 0 0 N N N -2.897 35.959 45.725 2.008 8.198 -3.651 H222 EBS 42 EBS H223 3H22 H 0 0 N N N -2.897 37.639 45.089 1.341 9.655 -2.892 H223 EBS 43 EBS H241 1H24 H 0 0 N N N 0.671 35.979 42.575 6.290 2.544 -2.182 H241 EBS 44 EBS H242 2H24 H 0 0 N N N -1.096 36.372 42.710 5.606 0.952 -1.776 H242 EBS 45 EBS H251 1H25 H 0 0 N N N -1.502 34.581 44.205 4.613 0.798 -4.043 H251 EBS 46 EBS H252 2H25 H 0 0 N N N 0.050 33.771 43.805 5.284 2.404 -4.446 H252 EBS 47 EBS H253 3H25 H 0 0 N N N 0.050 35.286 44.771 6.367 1.035 -4.134 H253 EBS 48 EBS H39 H39 H 0 1 N N N -10.454 33.436 48.389 10.502 10.735 -2.843 H39 EBS 49 EBS H47 H47 H 0 1 N N N 4.299 31.165 37.920 -0.300 0.486 2.216 H47 EBS 50 # 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 EBS C1 C2 DOUB Y N 1 EBS C1 C3 SING Y N 2 EBS C1 S9 SING Y N 3 EBS C2 C4 SING Y N 4 EBS C2 N7 SING Y N 5 EBS C3 C5 DOUB Y N 6 EBS C3 H3 SING N N 7 EBS C4 C6 DOUB Y N 8 EBS C4 H4 SING N N 9 EBS C5 C6 SING Y N 10 EBS C5 S26 SING N N 11 EBS C6 H6 SING N N 12 EBS N7 C8 SING Y N 13 EBS N7 C24 SING N N 14 EBS C8 S9 SING Y N 15 EBS C8 N20 DOUB N Z 16 EBS C10 C11 DOUB Y N 17 EBS C10 C12 SING Y N 18 EBS C10 S18 SING Y N 19 EBS C11 C13 SING Y N 20 EBS C11 N16 SING Y N 21 EBS C12 C14 DOUB Y N 22 EBS C12 H12 SING N N 23 EBS C13 C15 DOUB Y N 24 EBS C13 H13 SING N N 25 EBS C14 C15 SING Y N 26 EBS C14 S23 SING N N 27 EBS C15 H15 SING N N 28 EBS N16 C17 SING Y N 29 EBS N16 C21 SING N N 30 EBS C17 S18 SING Y N 31 EBS C17 N19 DOUB N N 32 EBS N19 N20 SING N N 33 EBS C21 C22 SING N N 34 EBS C21 H211 SING N N 35 EBS C21 H212 SING N N 36 EBS C22 H221 SING N N 37 EBS C22 H222 SING N N 38 EBS C22 H223 SING N N 39 EBS S23 O39 SING N N 40 EBS S23 O48 DOUB N N 41 EBS S23 O49 DOUB N N 42 EBS C24 C25 SING N N 43 EBS C24 H241 SING N N 44 EBS C24 H242 SING N N 45 EBS C25 H251 SING N N 46 EBS C25 H252 SING N N 47 EBS C25 H253 SING N N 48 EBS S26 O45 DOUB N N 49 EBS S26 O46 DOUB N N 50 EBS S26 O47 SING N N 51 EBS O39 H39 SING N N 52 EBS O47 H47 SING N N 53 # 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 EBS SMILES ACDLabs 10.04 "O=S(=O)(O)c1ccc2N(C(/Sc2c1)=N\N=C4/Sc3cc(ccc3N4CC)S(=O)(=O)O)CC" EBS SMILES_CANONICAL CACTVS 3.341 "CCN1\C(Sc2cc(ccc12)[S](O)(=O)=O)=N/N=C/3Sc4cc(ccc4N/3CC)[S](O)(=O)=O" EBS SMILES CACTVS 3.341 "CCN1C(Sc2cc(ccc12)[S](O)(=O)=O)=NN=C3Sc4cc(ccc4N3CC)[S](O)(=O)=O" EBS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN1c2ccc(cc2SC1=NN=C3N(c4ccc(cc4S3)S(=O)(=O)O)CC)S(=O)(=O)O" EBS SMILES "OpenEye OEToolkits" 1.5.0 "CCN1c2ccc(cc2SC1=NN=C3N(c4ccc(cc4S3)S(=O)(=O)O)CC)S(=O)(=O)O" EBS InChI InChI 1.03 "InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17-,20-18+" EBS InChIKey InChI 1.03 ZTOJFFHGPLIVKC-YAFCTCPESA-N # 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 EBS "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z)-3-ethyl-2-[(2E)-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazono]-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid" EBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EBS "Create component" 2003-04-03 EBI EBS "Modify descriptor" 2011-06-04 RCSB #