data_HS1 # _chem_comp.id HS1 _chem_comp.name "2-[[(2S)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl-amino]-N-oxo-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N2 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-N-(2,3-dihydroxypropyl)-4-methoxy-N-(2-nitroso-2-oxoethyl)benzenesulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-04 _chem_comp.pdbx_modified_date 2021-03-13 _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 332.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HS1 _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 3F15 _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 HS1 N1 N1 N 0 1 N N N -1.955 -5.085 -3.795 -1.300 -0.182 0.341 N1 HS1 1 HS1 C2 C2 C 0 1 Y N N -4.929 -6.675 -6.997 3.445 -0.376 0.625 C2 HS1 2 HS1 N2 N2 N 0 1 N N N -1.614 -2.103 -5.311 -0.475 -3.739 -0.196 N2 HS1 3 HS1 C4 C4 C 0 1 Y N N -4.740 -5.843 -8.105 3.868 0.588 -0.278 C4 HS1 4 HS1 C5 C5 C 0 1 Y N N -2.559 -5.175 -7.227 1.710 1.626 -0.176 C5 HS1 5 HS1 C6 C6 C 0 1 N N S -1.609 -5.985 -1.339 -3.386 0.858 -0.400 C6 HS1 6 HS1 O1 O1 O 0 1 N N N -1.605 -7.509 -4.570 -0.789 2.058 1.241 O1 HS1 7 HS1 O2 O2 O 0 1 N N N -0.323 -5.806 -5.592 -0.322 0.012 2.598 O2 HS1 8 HS1 O3 O3 O 0 1 N N N -5.678 -5.740 -9.114 5.134 0.551 -0.771 O3 HS1 9 HS1 O4 O4 O 0 1 N N N -1.503 -8.304 -1.894 -5.363 2.004 -1.184 O4 HS1 10 HS1 O7 O7 O 0 1 N N N -3.259 -2.854 -4.004 0.285 -1.808 -0.969 O7 HS1 11 HS1 C9 C9 C 0 1 N N N -2.075 -2.894 -4.348 -0.493 -2.392 -0.252 C9 HS1 12 HS1 O5 O5 O 0 1 N N N -2.499 -1.193 -5.896 0.324 -4.366 -0.867 O5 HS1 13 HS1 C11 C11 C 0 1 N N N -1.110 -3.882 -3.708 -1.482 -1.616 0.578 C11 HS1 14 HS1 C8 C8 C 0 1 N N N -2.498 -5.687 -2.545 -1.962 0.462 -0.796 C8 HS1 15 HS1 O6 O6 O 0 1 N N N -0.850 -4.841 -0.958 -4.117 -0.310 -0.023 O6 HS1 16 HS1 C12 C12 C 0 1 N N N -0.687 -7.154 -1.650 -4.077 1.531 -1.588 C12 HS1 17 HS1 S1 S1 S 0 1 N N N -1.591 -6.130 -4.996 -0.351 0.712 1.362 S1 HS1 18 HS1 C3 C3 C 0 1 Y N N -2.744 -5.998 -6.111 1.291 0.664 0.724 C3 HS1 19 HS1 C7 C7 C 0 1 Y N N -3.552 -5.097 -8.213 2.996 1.591 -0.678 C7 HS1 20 HS1 C10 C10 C 0 1 N N N -6.659 -6.757 -9.357 5.500 1.576 -1.697 C10 HS1 21 HS1 C1 C1 C 0 1 Y N N -3.932 -6.750 -6.010 2.158 -0.336 1.125 C1 HS1 22 HS1 H2 H2 H 0 1 N N N -5.835 -7.256 -6.901 4.121 -1.160 0.935 H2 HS1 23 HS1 H5 H5 H 0 1 N N N -1.651 -4.600 -7.329 1.031 2.406 -0.487 H5 HS1 24 HS1 H6 H6 H 0 1 N N N -2.258 -6.252 -0.492 -3.350 1.551 0.440 H6 HS1 25 HS1 HO4 HO4 H 0 1 N N N -1.684 -8.373 -2.824 -5.860 2.443 -1.889 HO4 HS1 26 HS1 H11 H11 H 0 1 N N N -0.831 -3.617 -2.677 -1.320 -1.834 1.634 H11 HS1 27 HS1 H11A H11A H 0 0 N N N -0.120 -3.958 -4.182 -2.496 -1.905 0.299 H11A HS1 28 HS1 H8 H8 H 0 1 N N N -3.257 -4.978 -2.183 -1.404 1.353 -1.084 H8 HS1 29 HS1 H8A H8A H 0 1 N N N -2.800 -6.692 -2.874 -1.998 -0.231 -1.637 H8A HS1 30 HS1 HO6 HO6 H 0 1 N N N -0.681 -4.869 -0.024 -4.189 -0.973 -0.724 HO6 HS1 31 HS1 H12 H12 H 0 1 N N N -0.080 -6.928 -2.539 -3.473 2.370 -1.932 H12 HS1 32 HS1 H12A H12A H 0 0 N N N -0.006 -7.340 -0.806 -4.193 0.810 -2.397 H12A HS1 33 HS1 H7 H7 H 0 1 N N N -3.403 -4.455 -9.068 3.323 2.343 -1.381 H7 HS1 34 HS1 H10 H10 H 0 1 N N N -6.910 -6.776 -10.428 4.846 1.530 -2.567 H10 HS1 35 HS1 H10A H10A H 0 0 N N N -6.255 -7.735 -9.058 5.401 2.550 -1.219 H10A HS1 36 HS1 H10B H10B H 0 0 N N N -7.565 -6.540 -8.772 6.534 1.429 -2.011 H10B HS1 37 HS1 H1 H1 H 0 1 N N N -4.079 -7.396 -5.157 1.828 -1.086 1.828 H1 HS1 38 # # 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 HS1 N1 C11 SING N N 1 HS1 N1 C8 SING N N 2 HS1 N1 S1 SING N N 3 HS1 C2 C4 DOUB Y N 4 HS1 C2 C1 SING Y N 5 HS1 N2 C9 SING N N 6 HS1 N2 O5 DOUB N N 7 HS1 C4 O3 SING N N 8 HS1 C4 C7 SING Y N 9 HS1 C5 C3 SING Y N 10 HS1 C5 C7 DOUB Y N 11 HS1 C6 C8 SING N N 12 HS1 C6 O6 SING N N 13 HS1 C6 C12 SING N N 14 HS1 O1 S1 DOUB N N 15 HS1 O2 S1 DOUB N N 16 HS1 O3 C10 SING N N 17 HS1 O4 C12 SING N N 18 HS1 O7 C9 DOUB N N 19 HS1 C9 C11 SING N N 20 HS1 S1 C3 SING N N 21 HS1 C3 C1 DOUB Y N 22 HS1 C2 H2 SING N N 23 HS1 C5 H5 SING N N 24 HS1 C6 H6 SING N N 25 HS1 O4 HO4 SING N N 26 HS1 C11 H11 SING N N 27 HS1 C11 H11A SING N N 28 HS1 C8 H8 SING N N 29 HS1 C8 H8A SING N N 30 HS1 O6 HO6 SING N N 31 HS1 C12 H12 SING N N 32 HS1 C12 H12A SING N N 33 HS1 C7 H7 SING N N 34 HS1 C10 H10 SING N N 35 HS1 C10 H10A SING N N 36 HS1 C10 H10B SING N N 37 HS1 C1 H1 SING N N 38 # # 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 HS1 SMILES ACDLabs 10.04 "O=NC(=O)CN(S(=O)(=O)c1ccc(OC)cc1)CC(O)CO" HS1 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)N(C[C@H](O)CO)CC(=O)N=O" HS1 SMILES CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)N(C[CH](O)CO)CC(=O)N=O" HS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)S(=O)(=O)[N@@](C[C@@H](CO)O)CC(=O)N=O" HS1 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)S(=O)(=O)N(CC(CO)O)CC(=O)N=O" HS1 InChI InChI 1.03 "InChI=1S/C12H16N2O7S/c1-21-10-2-4-11(5-3-10)22(19,20)14(6-9(16)8-15)7-12(17)13-18/h2-5,9,15-16H,6-8H2,1H3/t9-/m0/s1" HS1 InChIKey InChI 1.03 VGUSUBJRLNGCHT-VIFPVBQESA-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 HS1 "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-[(2S)-2,3-dihydroxypropyl]-N~2~-[(4-methoxyphenyl)sulfonyl]-N-oxoglycinamide" HS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(2S)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl-amino]-N-oxo-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 HS1 "Create component" 2008-11-04 PDBJ HS1 "Modify aromatic_flag" 2011-06-04 RCSB HS1 "Modify descriptor" 2011-06-04 RCSB HS1 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HS1 _pdbx_chem_comp_synonyms.name "(S)-N-(2,3-dihydroxypropyl)-4-methoxy-N-(2-nitroso-2-oxoethyl)benzenesulfonamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##