data_HS4 # _chem_comp.id HS4 _chem_comp.name "N-oxidanyl-2-[(4-phenylphenyl)sulfonylamino]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 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 2008-11-04 _chem_comp.pdbx_modified_date 2020-01-07 _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 306.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HS4 _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 3F17 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 HS4 O4 O4 O 0 1 N N N -0.293 -5.368 5.173 -1.774 -2.947 0.641 O4 HS4 1 HS4 S1 S1 S 0 1 N N N 0.707 -5.911 4.281 -1.736 -1.839 -0.250 S1 HS4 2 HS4 O3 O3 O 0 1 N N N 0.419 -7.099 3.607 -2.056 -1.941 -1.630 O3 HS4 3 HS4 N1 N1 N 0 1 N N N 0.760 -4.721 3.214 -2.753 -0.696 0.383 N1 HS4 4 HS4 C12 C12 C 0 1 N N N 0.510 -3.329 3.463 -2.914 0.595 -0.291 C12 HS4 5 HS4 C14 C14 C 0 1 N N N 1.664 -2.694 4.189 -4.133 1.296 0.251 C14 HS4 6 HS4 O1 O1 O 0 1 N N N 2.814 -2.685 3.756 -4.801 0.769 1.115 O1 HS4 7 HS4 N2 N2 N 0 1 N N N 1.341 -2.124 5.327 -4.480 2.508 -0.225 N2 HS4 8 HS4 O2 O2 O 0 1 N N N 2.326 -1.482 6.038 -5.626 3.167 0.284 O2 HS4 9 HS4 C13 C13 C 0 1 Y N N 1.864 -6.031 5.380 -0.101 -1.188 -0.164 C13 HS4 10 HS4 C10 C10 C 0 1 Y N N 2.956 -6.810 4.984 0.674 -1.416 0.959 C10 HS4 11 HS4 C5 C5 C 0 1 Y N N 4.038 -7.028 5.832 1.955 -0.909 1.031 C5 HS4 12 HS4 C11 C11 C 0 1 Y N N 1.887 -5.446 6.650 0.405 -0.456 -1.223 C11 HS4 13 HS4 C8 C8 C 0 1 Y N N 2.974 -5.663 7.501 1.685 0.056 -1.161 C8 HS4 14 HS4 C2 C2 C 0 1 Y N N 4.066 -6.436 7.093 2.468 -0.165 -0.030 C2 HS4 15 HS4 C1 C1 C 0 1 Y N N 5.204 -6.724 8.010 3.845 0.383 0.041 C1 HS4 16 HS4 C4 C4 C 0 1 Y N N 6.532 -6.775 7.600 4.358 1.126 -1.020 C4 HS4 17 HS4 C7 C7 C 0 1 Y N N 7.539 -7.095 8.513 5.640 1.634 -0.948 C7 HS4 18 HS4 C9 C9 C 0 1 Y N N 7.222 -7.396 9.831 6.414 1.406 0.175 C9 HS4 19 HS4 C6 C6 C 0 1 Y N N 5.894 -7.377 10.238 5.910 0.669 1.232 C6 HS4 20 HS4 C3 C3 C 0 1 Y N N 4.894 -7.058 9.331 4.628 0.161 1.172 C3 HS4 21 HS4 HN1 HN1 H 0 1 N N N 1.685 -4.754 2.836 -3.242 -0.881 1.200 HN1 HS4 22 HS4 H12 H12 H 0 1 N N N 0.362 -2.813 2.503 -2.032 1.210 -0.113 H12 HS4 23 HS4 H12A H12A H 0 0 N N N -0.398 -3.231 4.076 -3.033 0.433 -1.362 H12A HS4 24 HS4 H10 H10 H 0 1 N N N 2.960 -7.252 3.999 0.275 -1.992 1.781 H10 HS4 25 HS4 H5 H5 H 0 1 N N N 4.856 -7.656 5.512 2.559 -1.087 1.908 H5 HS4 26 HS4 H11 H11 H 0 1 N N N 1.064 -4.826 6.973 -0.203 -0.285 -2.099 H11 HS4 27 HS4 H8 H8 H 0 1 N N N 2.971 -5.227 8.489 2.079 0.628 -1.989 H8 HS4 28 HS4 H4 H4 H 0 1 N N N 6.786 -6.566 6.571 3.754 1.304 -1.898 H4 HS4 29 HS4 H7 H7 H 0 1 N N N 8.570 -7.108 8.192 6.038 2.209 -1.770 H7 HS4 30 HS4 H9 H9 H 0 1 N N N 8.003 -7.643 10.535 7.416 1.805 0.227 H9 HS4 31 HS4 H6 H6 H 0 1 N N N 5.640 -7.611 11.261 6.519 0.494 2.106 H6 HS4 32 HS4 H3 H3 H 0 1 N N N 3.862 -7.068 9.650 4.234 -0.410 2.000 H3 HS4 33 HS4 H1 H1 H 0 1 N N N 0.401 -2.156 5.668 -3.945 2.929 -0.916 H1 HS4 34 HS4 H2 H2 H 0 1 N N N 3.152 -1.556 5.574 -5.794 4.030 -0.118 H2 HS4 35 # # 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 HS4 O4 S1 DOUB N N 1 HS4 S1 O3 DOUB N N 2 HS4 S1 N1 SING N N 3 HS4 S1 C13 SING N N 4 HS4 N1 C12 SING N N 5 HS4 C12 C14 SING N N 6 HS4 C14 O1 DOUB N N 7 HS4 C14 N2 SING N N 8 HS4 N2 O2 SING N N 9 HS4 C13 C10 DOUB Y N 10 HS4 C13 C11 SING Y N 11 HS4 C10 C5 SING Y N 12 HS4 C5 C2 DOUB Y N 13 HS4 C11 C8 DOUB Y N 14 HS4 C8 C2 SING Y N 15 HS4 C2 C1 SING N N 16 HS4 C1 C4 DOUB Y N 17 HS4 C1 C3 SING Y N 18 HS4 C4 C7 SING Y N 19 HS4 C7 C9 DOUB Y N 20 HS4 C9 C6 SING Y N 21 HS4 C6 C3 DOUB Y N 22 HS4 N1 HN1 SING N N 23 HS4 C12 H12 SING N N 24 HS4 C12 H12A SING N N 25 HS4 C10 H10 SING N N 26 HS4 C5 H5 SING N N 27 HS4 C11 H11 SING N N 28 HS4 C8 H8 SING N N 29 HS4 C4 H4 SING N N 30 HS4 C7 H7 SING N N 31 HS4 C9 H9 SING N N 32 HS4 C6 H6 SING N N 33 HS4 C3 H3 SING N N 34 HS4 N2 H1 SING N N 35 HS4 O2 H2 SING N N 36 # # 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 HS4 SMILES ACDLabs 10.04 "O=NC(=O)CNS(=O)(=O)c2ccc(c1ccccc1)cc2" HS4 InChI InChI 1.03 "InChI=1S/C14H14N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15,18H,10H2,(H,16,17)" HS4 InChIKey InChI 1.03 NKGRTRASISLCCZ-UHFFFAOYSA-N HS4 SMILES_CANONICAL CACTVS 3.385 "ONC(=O)CN[S](=O)(=O)c1ccc(cc1)c2ccccc2" HS4 SMILES CACTVS 3.385 "ONC(=O)CN[S](=O)(=O)c1ccc(cc1)c2ccccc2" HS4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCC(=O)NO" HS4 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCC(=O)NO" # # 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 HS4 "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-(biphenyl-4-ylsulfonyl)-N-oxoglycinamide" HS4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-oxidanyl-2-[(4-phenylphenyl)sulfonylamino]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HS4 "Create component" 2008-11-04 PDBJ HS4 "Modify aromatic_flag" 2011-06-04 RCSB HS4 "Modify descriptor" 2011-06-04 RCSB HS4 "Modify linking type" 2020-01-07 PDBJ ##