data_5J5 # _chem_comp.id 5J5 _chem_comp.name "2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 Cl N3 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-29 _chem_comp.pdbx_modified_date 2016-10-07 _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 433.844 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5J5 _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 5E0R _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 5J5 O5 O1 O 0 1 N N N 16.928 -21.574 -13.078 -3.777 -3.315 1.194 O5 5J5 1 5J5 S1 S1 S 0 1 N N N 16.485 -20.759 -14.182 -3.665 -2.616 -0.154 S1 5J5 2 5J5 O4 O2 O 0 1 N N N 15.134 -21.055 -14.564 -2.950 -3.499 -1.006 O4 5J5 3 5J5 O6 O3 O 0 1 N N N 17.475 -20.980 -15.448 -4.963 -2.123 -0.458 O6 5J5 4 5J5 C13 C1 C 0 1 Y N N 16.623 -19.191 -13.779 -2.638 -1.203 0.075 C13 5J5 5 5J5 C2 C2 C 0 1 Y N N 16.541 -18.165 -14.742 -3.210 0.033 0.361 C2 5J5 6 5J5 N N1 N 0 1 N N N 16.334 -18.475 -16.061 -4.596 0.151 0.466 N 5J5 7 5J5 C C3 C 0 1 N N N 16.172 -17.610 -17.092 -5.210 1.276 0.050 C 5J5 8 5J5 C1 C4 C 0 1 N N N 15.895 -18.184 -18.463 -6.689 1.457 0.281 C1 5J5 9 5J5 CL CL1 CL 0 0 N N N 16.119 -19.956 -18.527 -7.210 3.051 -0.383 CL 5J5 10 5J5 O O4 O 0 1 N N N 16.207 -16.390 -17.039 -4.574 2.143 -0.510 O 5J5 11 5J5 C12 C5 C 0 1 Y N N 16.842 -18.842 -12.434 -1.270 -1.324 -0.023 C12 5J5 12 5J5 C5 C6 C 0 1 Y N N 16.951 -17.504 -12.029 -0.455 -0.202 0.158 C5 5J5 13 5J5 C4 C7 C 0 1 Y N N 16.888 -16.506 -12.989 -1.034 1.040 0.440 C4 5J5 14 5J5 C3 C8 C 0 1 Y N N 16.679 -16.839 -14.321 -2.403 1.152 0.543 C3 5J5 15 5J5 N1 N2 N 0 1 N N N 17.198 -17.147 -10.683 0.901 -0.318 0.062 N1 5J5 16 5J5 N2 N3 N 0 1 N N N 16.787 -17.831 -9.724 1.651 0.718 0.230 N2 5J5 17 5J5 C6 C9 C 0 1 Y N N 17.085 -17.478 -8.388 3.010 0.601 0.133 C6 5J5 18 5J5 C11 C10 C 0 1 Y N N 17.773 -16.306 -8.056 3.825 1.722 0.315 C11 5J5 19 5J5 C10 C11 C 0 1 Y N N 18.067 -15.998 -6.719 5.195 1.596 0.216 C10 5J5 20 5J5 C9 C12 C 0 1 Y N N 17.680 -16.855 -5.688 5.762 0.365 -0.062 C9 5J5 21 5J5 S S2 S 0 1 N N N 18.008 -16.560 -4.130 7.514 0.214 -0.186 S 5J5 22 5J5 O3 O5 O 0 1 N N N 18.206 -14.973 -3.892 8.006 1.508 -0.509 O3 5J5 23 5J5 O2 O6 O 0 1 N N N 16.951 -17.061 -3.302 8.038 -0.110 1.205 O2 5J5 24 5J5 O1 O7 O 0 1 N N N 19.260 -17.228 -3.865 7.762 -0.933 -0.986 O1 5J5 25 5J5 C8 C13 C 0 1 Y N N 17.011 -18.027 -6.035 4.961 -0.749 -0.243 C8 5J5 26 5J5 C7 C14 C 0 1 Y N N 16.715 -18.340 -7.362 3.590 -0.640 -0.142 C7 5J5 27 5J5 H1 H1 H 0 1 N N N 16.299 -19.448 -16.288 -5.118 -0.577 0.838 H1 5J5 28 5J5 H2 H2 H 0 1 N N N 16.580 -17.716 -19.185 -7.235 0.659 -0.220 H2 5J5 29 5J5 H3 H3 H 0 1 N N N 14.856 -17.950 -18.739 -6.896 1.424 1.351 H3 5J5 30 5J5 H4 H4 H 0 1 N N N 16.928 -19.624 -11.695 -0.827 -2.285 -0.241 H4 5J5 31 5J5 H5 H5 H 0 1 N N N 17.001 -15.471 -12.702 -0.408 1.909 0.581 H5 5J5 32 5J5 H6 H6 H 0 1 N N N 16.621 -16.049 -15.055 -2.850 2.109 0.765 H6 5J5 33 5J5 H7 H7 H 0 1 N N N 18.082 -15.629 -8.839 3.384 2.683 0.531 H7 5J5 34 5J5 H8 H8 H 0 1 N N N 18.599 -15.087 -6.485 5.827 2.461 0.356 H8 5J5 35 5J5 H9 H9 H 0 1 N N N 16.713 -18.712 -5.255 5.411 -1.707 -0.459 H9 5J5 36 5J5 H10 H10 H 0 1 N N N 16.195 -19.258 -7.594 2.966 -1.511 -0.279 H10 5J5 37 5J5 H11 H11 H 0 1 N N N 16.227 -22.158 -12.814 -4.325 -4.111 1.179 H11 5J5 38 5J5 H12 H12 H 0 1 N N N 17.289 -17.744 -2.734 8.998 -0.214 1.250 H12 5J5 39 # 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 5J5 CL C1 SING N N 1 5J5 C1 C SING N N 2 5J5 C O DOUB N N 3 5J5 C N SING N N 4 5J5 N C2 SING N N 5 5J5 O6 S1 DOUB N N 6 5J5 C2 C3 DOUB Y N 7 5J5 C2 C13 SING Y N 8 5J5 O4 S1 DOUB N N 9 5J5 C3 C4 SING Y N 10 5J5 S1 C13 SING N N 11 5J5 S1 O5 SING N N 12 5J5 C13 C12 DOUB Y N 13 5J5 C4 C5 DOUB Y N 14 5J5 C12 C5 SING Y N 15 5J5 C5 N1 SING N N 16 5J5 N1 N2 DOUB N N 17 5J5 N2 C6 SING N N 18 5J5 C6 C11 DOUB Y N 19 5J5 C6 C7 SING Y N 20 5J5 C11 C10 SING Y N 21 5J5 C7 C8 DOUB Y N 22 5J5 C10 C9 DOUB Y N 23 5J5 C8 C9 SING Y N 24 5J5 C9 S SING N N 25 5J5 S O3 DOUB N N 26 5J5 S O1 DOUB N N 27 5J5 S O2 SING N N 28 5J5 N H1 SING N N 29 5J5 C1 H2 SING N N 30 5J5 C1 H3 SING N N 31 5J5 C12 H4 SING N N 32 5J5 C4 H5 SING N N 33 5J5 C3 H6 SING N N 34 5J5 C11 H7 SING N N 35 5J5 C10 H8 SING N N 36 5J5 C8 H9 SING N N 37 5J5 C7 H10 SING N N 38 5J5 O5 H11 SING N N 39 5J5 O2 H12 SING N N 40 # 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 5J5 SMILES ACDLabs 12.01 "OS(c2cc(\N=N\c1ccc(S(=O)(=O)O)cc1)ccc2NC(=O)CCl)(=O)=O" 5J5 InChI InChI 1.03 "InChI=1S/C14H12ClN3O7S2/c15-8-14(19)16-12-6-3-10(7-13(12)27(23,24)25)18-17-9-1-4-11(5-2-9)26(20,21)22/h1-7H,8H2,(H,16,19)(H,20,21,22)(H,23,24,25)/b18-17+" 5J5 InChIKey InChI 1.03 VKZZMWQUZNYGMS-ISLYRVAYSA-N 5J5 SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)c1ccc(cc1)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O" 5J5 SMILES CACTVS 3.385 "O[S](=O)(=O)c1ccc(cc1)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O" 5J5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O" 5J5 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1N=Nc2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O" # 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 5J5 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid" 5J5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(2-chloranylethanoylamino)-5-[(E)-(4-sulfophenyl)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 5J5 "Create component" 2015-09-29 EBI 5J5 "Initial release" 2016-10-12 RCSB #