data_L85 # _chem_comp.id L85 _chem_comp.name "4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-10 _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 278.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L85 _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 3L85 _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 L85 NA NA N 0 1 N N N 15.769 1.248 -2.990 -1.151 0.571 -0.019 NA L85 1 L85 NB NB N 0 1 N N N 15.027 0.555 -2.294 -1.924 -0.462 -0.022 NB L85 2 L85 CG CG C 0 1 Y N N 15.316 0.363 -1.015 -3.280 -0.300 -0.011 CG L85 3 L85 CH CH C 0 1 Y N N 15.485 1.441 -4.270 0.206 0.409 -0.030 CH L85 4 L85 OH OH O 0 1 N N N 16.218 -0.206 2.973 -7.380 0.190 0.020 OH L85 5 L85 CK CK C 0 1 Y N N 14.888 1.837 -6.946 2.956 0.080 -0.050 CK L85 6 L85 OT OT O 0 1 N N N 15.726 2.174 -9.385 5.162 -0.193 1.387 OT L85 7 L85 CZ CZ C 0 1 Y N N 15.921 -0.019 1.653 -6.032 0.029 0.010 CZ L85 8 L85 OC1 OC1 O 0 1 N N N 13.700 0.922 -9.139 4.952 -1.413 -0.618 OC1 L85 9 L85 OC2 OC2 O 0 1 N N N 13.734 3.357 -8.790 5.249 1.068 -0.603 OC2 L85 10 L85 CD1 CD1 C 0 1 Y N N 14.496 -0.414 -0.205 -4.120 -1.418 -0.014 CD1 L85 11 L85 CD2 CD2 C 0 1 Y N N 16.445 0.944 -0.455 -3.833 0.985 0.008 CD2 L85 12 L85 CE1 CE1 C 0 1 Y N N 14.794 -0.602 1.116 -5.487 -1.250 -0.003 CE1 L85 13 L85 CE2 CE2 C 0 1 Y N N 16.750 0.754 0.873 -5.201 1.143 0.018 CE2 L85 14 L85 CI1 CI1 C 0 1 Y N N 14.357 0.869 -4.834 1.046 1.525 -0.027 CI1 L85 15 L85 CI2 CI2 C 0 1 Y N N 16.310 2.217 -5.071 0.760 -0.874 -0.037 CI2 L85 16 L85 CJ1 CJ1 C 0 1 Y N N 14.056 1.062 -6.163 2.415 1.354 -0.038 CJ1 L85 17 L85 CJ2 CJ2 C 0 1 Y N N 16.015 2.417 -6.405 2.130 -1.030 -0.047 CJ2 L85 18 L85 SO4 SO4 S 0 1 N N N 14.512 2.083 -8.635 4.706 -0.129 -0.063 SO4 L85 19 L85 HOH HOH H 0 1 N N N 17.019 0.257 3.186 -7.764 0.230 0.907 HOH L85 20 L85 HOT HOT H 0 1 N N N 15.771 3.020 -9.815 6.117 -0.307 1.494 HOT L85 21 L85 HD1 HD1 H 0 1 N N N 13.613 -0.874 -0.624 -3.698 -2.412 -0.024 HD1 L85 22 L85 HD2 HD2 H 0 1 N N N 17.092 1.553 -1.069 -3.188 1.851 0.014 HD2 L85 23 L85 HE1 HE1 H 0 1 N N N 14.148 -1.205 1.737 -6.136 -2.113 -0.009 HE1 L85 24 L85 HE2 HE2 H 0 1 N N N 17.632 1.208 1.300 -5.629 2.134 0.028 HE2 L85 25 L85 HI1 HI1 H 0 1 N N N 13.705 0.263 -4.223 0.626 2.520 -0.018 HI1 L85 26 L85 HI2 HI2 H 0 1 N N N 17.194 2.670 -4.646 0.116 -1.742 -0.035 HI2 L85 27 L85 HJ1 HJ1 H 0 1 N N N 13.174 0.610 -6.591 3.066 2.216 -0.040 HJ1 L85 28 L85 HJ2 HJ2 H 0 1 N N N 16.663 3.024 -7.020 2.559 -2.021 -0.058 HJ2 L85 29 # 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 L85 NA NB DOUB N N 1 L85 NA CH SING N N 2 L85 NB CG SING N N 3 L85 CG CD1 DOUB Y N 4 L85 CG CD2 SING Y N 5 L85 CH CI1 DOUB Y N 6 L85 CH CI2 SING Y N 7 L85 OH CZ SING N N 8 L85 OH HOH SING N N 9 L85 CK CJ1 DOUB Y N 10 L85 CK CJ2 SING Y N 11 L85 CK SO4 SING N N 12 L85 OT SO4 SING N N 13 L85 OT HOT SING N N 14 L85 CZ CE1 DOUB Y N 15 L85 CZ CE2 SING Y N 16 L85 OC1 SO4 DOUB N N 17 L85 OC2 SO4 DOUB N N 18 L85 CD1 CE1 SING Y N 19 L85 CD1 HD1 SING N N 20 L85 CD2 CE2 DOUB Y N 21 L85 CD2 HD2 SING N N 22 L85 CE1 HE1 SING N N 23 L85 CE2 HE2 SING N N 24 L85 CI1 CJ1 SING Y N 25 L85 CI1 HI1 SING N N 26 L85 CI2 CJ2 DOUB Y N 27 L85 CI2 HI2 SING N N 28 L85 CJ1 HJ1 SING N N 29 L85 CJ2 HJ2 SING N N 30 # 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 L85 SMILES ACDLabs 12.01 "O=S(=O)(O)c2ccc(/N=N/c1ccc(O)cc1)cc2" L85 SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(cc1)N=Nc2ccc(cc2)[S](O)(=O)=O" L85 SMILES CACTVS 3.370 "Oc1ccc(cc1)N=Nc2ccc(cc2)[S](O)(=O)=O" L85 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1/N=N/c2ccc(cc2)S(=O)(=O)O)O" L85 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1N=Nc2ccc(cc2)S(=O)(=O)O)O" L85 InChI InChI 1.03 "InChI=1S/C12H10N2O4S/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18/h1-8,15H,(H,16,17,18)/b14-13+" L85 InChIKey InChI 1.03 CNYMBHPFLJWLJW-BUHFOSPRSA-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 L85 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid" L85 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[(E)-(4-hydroxyphenyl)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 L85 "Create component" 2011-01-10 RCSB L85 "Modify descriptor" 2011-06-04 RCSB #