data_33B # _chem_comp.id 33B _chem_comp.name ;3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid} ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 Cl2 N4 O8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-27 _chem_comp.pdbx_modified_date 2012-04-13 _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 525.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 33B _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 2LP8 _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 33B C1 C1 C 0 1 N N N -13.370 -18.192 -3.754 7.913 1.383 -0.251 C1 33B 1 33B C2 C2 C 0 1 N N N -11.884 -17.830 -3.637 6.425 1.157 -0.331 C2 33B 2 33B O2 O2 O 0 1 N N N -11.433 -16.804 -4.144 5.723 1.946 -0.926 O2 33B 3 33B N3 N3 N 0 1 N N N -11.155 -18.689 -2.939 5.875 0.078 0.260 N3 33B 4 33B C4 C4 C 0 1 Y N N -9.823 -18.655 -3.030 4.488 -0.079 0.275 C4 33B 5 33B C5 C5 C 0 1 Y N N -9.059 -18.859 -1.874 3.663 1.041 0.282 C5 33B 6 33B C6 C6 C 0 1 Y N N -9.174 -18.432 -4.260 3.934 -1.355 0.277 C6 33B 7 33B S6 S6 S 0 1 N N N -10.047 -18.240 -5.777 4.985 -2.770 0.261 S6 33B 8 33B C7 C7 C 0 1 Y N N -7.665 -18.859 -1.948 2.295 0.891 0.296 C7 33B 9 33B C8 C8 C 0 1 Y N N -7.791 -18.423 -4.308 2.567 -1.514 0.292 C8 33B 10 33B C9 C9 C 0 1 Y N N -7.039 -18.646 -3.171 1.734 -0.391 0.304 C9 33B 11 33B N10 N10 N 0 1 N N N -5.715 -18.692 -3.293 0.377 -0.544 0.319 N10 33B 12 33B N11 N11 N 0 1 N N N -4.963 -18.911 -2.348 -0.389 0.493 0.330 N11 33B 13 33B C12 C12 C 0 1 Y N N -3.658 -18.919 -2.596 -1.745 0.340 0.345 C12 33B 14 33B C13 C13 C 0 1 Y N N -2.724 -19.162 -1.591 -2.306 -0.942 0.347 C13 33B 15 33B C14 C14 C 0 1 Y N N -3.238 -18.675 -3.883 -2.578 1.463 0.363 C14 33B 16 33B C15 C15 C 0 1 Y N N -1.364 -19.150 -1.895 -3.675 -1.092 0.362 C15 33B 17 33B C16 C16 C 0 1 Y N N -1.890 -18.665 -4.194 -3.946 1.304 0.377 C16 33B 18 33B C17 C17 C 0 1 Y N N -0.950 -18.899 -3.204 -4.499 0.028 0.374 C17 33B 19 33B S17 S17 S 0 1 N N N -1.370 -18.346 -5.831 -4.996 2.719 0.401 S17 33B 20 33B N18 N18 N 0 1 N N N 0.341 -18.834 -3.510 -5.887 -0.129 0.389 N18 33B 21 33B C19 C19 C 0 1 N N N 1.200 -18.516 -2.548 -6.455 -1.165 -0.259 C19 33B 22 33B O19 O19 O 0 1 N N N 1.445 -19.228 -1.575 -5.758 -2.000 -0.796 O19 33B 23 33B C20 C20 C 0 1 N N N 1.887 -17.165 -2.735 -7.956 -1.287 -0.317 C20 33B 24 33B O61 O61 O 0 1 N N N -9.315 -18.986 -6.860 6.162 -2.388 -0.436 O61 33B 25 33B O62 O62 O 0 1 N N N -11.434 -18.806 -5.686 5.404 -3.036 1.699 O62 33B 26 33B O63 O63 O 0 1 N N N -10.120 -16.788 -6.146 4.172 -3.868 -0.130 O63 33B 27 33B O71 O71 O 0 1 N N N -0.365 -19.378 -6.256 -5.096 3.122 1.760 O71 33B 28 33B O72 O72 O 0 1 N N N -0.753 -16.977 -5.909 -4.262 3.837 -0.326 O72 33B 29 33B O73 O73 O 0 1 N N N -2.548 -18.410 -6.755 -6.125 2.394 -0.399 O73 33B 30 33B HN3 HN3 H 0 1 N N N -11.601 -19.360 -2.346 6.443 -0.590 0.676 HN3 33B 31 33B H5 H5 H 0 1 N N N -9.549 -19.016 -0.924 4.097 2.030 0.276 H5 33B 32 33B H7 H7 H 0 1 N N N -7.075 -19.024 -1.059 1.655 1.761 0.302 H7 33B 33 33B H8 H8 H 0 1 N N N -7.292 -18.239 -5.248 2.138 -2.506 0.293 H8 33B 34 33B CL1 CL1 CL 0 0 N Y N -13.580 -19.347 -5.079 8.338 2.898 -1.132 CL1 33B 35 33B H1 H1 H 0 1 N N N -13.714 -18.644 -2.812 8.212 1.474 0.793 H1 33B 36 33B H13 H13 H 0 1 N N N -3.052 -19.359 -0.581 -1.667 -1.812 0.337 H13 33B 37 33B H14 H14 H 0 1 N N N -3.967 -18.490 -4.658 -2.149 2.454 0.365 H14 33B 38 33B H15 H15 H 0 1 N N N -0.634 -19.334 -1.121 -4.108 -2.081 0.364 H15 33B 39 33B HN18 HN18 H 0 0 N N N 0.658 -19.020 -4.440 -6.442 0.508 0.865 HN18 33B 40 33B CL2 CL2 CL 0 0 N Y N 2.697 -16.706 -1.230 -8.404 -2.766 -1.245 CL2 33B 41 33B H20 H20 H 0 1 N N N 1.136 -16.404 -2.995 -8.353 -1.359 0.696 H20 33B 42 33B H1A H1A H 0 1 N N N -13.956 -17.284 -3.960 8.434 0.540 -0.706 H1A 33B 43 33B H20A H20A H 0 0 N N N 2.629 -17.239 -3.544 -8.373 -0.408 -0.809 H20A 33B 44 33B HO62 HO62 H 0 0 N N N -11.536 -19.500 -6.326 5.988 -3.800 1.804 HO62 33B 45 33B HO72 HO72 H 0 0 N N N -1.240 -16.444 -6.526 -4.755 4.667 -0.371 HO72 33B 46 # 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 33B C1 C2 SING N N 1 33B C1 H1 SING N N 2 33B C1 H1A SING N N 3 33B C2 N3 SING N N 4 33B O2 C2 DOUB N N 5 33B N3 HN3 SING N N 6 33B C4 N3 SING N N 7 33B C4 C5 SING Y N 8 33B C5 H5 SING N N 9 33B C6 C4 DOUB Y N 10 33B S6 C6 SING N N 11 33B S6 O62 SING N N 12 33B C7 C5 DOUB Y N 13 33B C7 H7 SING N N 14 33B C8 C6 SING Y N 15 33B C8 C9 DOUB Y N 16 33B C9 C7 SING Y N 17 33B N10 C9 SING N N 18 33B N10 N11 DOUB N N 19 33B C12 N11 SING N N 20 33B C12 C13 SING Y N 21 33B C13 H13 SING N N 22 33B C14 C12 DOUB Y N 23 33B C15 C13 DOUB Y N 24 33B C15 H15 SING N N 25 33B C16 C14 SING Y N 26 33B C16 C17 DOUB Y N 27 33B C17 C15 SING Y N 28 33B S17 C16 SING N N 29 33B N18 C17 SING N N 30 33B N18 C19 SING N N 31 33B C19 O19 DOUB N N 32 33B C20 C19 SING N N 33 33B C20 CL2 SING N N 34 33B C20 H20A SING N N 35 33B O61 S6 DOUB N N 36 33B O62 HO62 SING N N 37 33B O63 S6 DOUB N N 38 33B O71 S17 DOUB N N 39 33B O72 S17 SING N N 40 33B O72 HO72 SING N N 41 33B O73 S17 DOUB N N 42 33B H8 C8 SING N N 43 33B CL1 C1 SING N N 44 33B H14 C14 SING N N 45 33B HN18 N18 SING N N 46 33B H20 C20 SING N N 47 # 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 33B SMILES ACDLabs 12.01 "ClCC(=O)Nc2ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O)cc2S(=O)(=O)O" 33B InChI InChI 1.03 "InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+" 33B InChIKey InChI 1.03 XGDZZBFDOAZUPI-QURGRASLSA-N 33B SMILES_CANONICAL CACTVS 3.370 "O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O" 33B SMILES CACTVS 3.370 "O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O" 33B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl" 33B SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1N=Nc2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl" # 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 33B "SYSTEMATIC NAME" ACDLabs 12.01 ;3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid} ; 33B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2-chloranylethanoylamino)-5-[(E)-[4-(2-chloranylethanoylamino)-3-sulfo-phenyl]diazenyl]benzenesulfonic 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 33B "Create component" 2012-02-27 RCSB 33B "Modify leaving atom flag" 2012-04-03 RCSB #