data_SU4 # _chem_comp.id SU4 _chem_comp.name "N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-propyl]benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms HYDROXYBENZENESULFONAMIDE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 347.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SU4 _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 2YLY _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 SU4 O3 O3 O 0 1 N N N -59.344 -16.349 -32.561 -2.185 2.401 1.178 O3 SU4 1 SU4 S S S 0 1 N N N -60.307 -15.443 -32.012 -1.317 1.276 1.171 S SU4 2 SU4 O2 O2 O 0 1 N N N -59.659 -14.708 -30.938 -0.696 0.766 2.342 O2 SU4 3 SU4 C7 C7 C 0 1 Y N N -61.457 -16.323 -31.287 -2.236 -0.057 0.474 C7 SU4 4 SU4 C12 C12 C 0 1 Y N N -61.113 -17.422 -30.462 -1.947 -1.359 0.839 C12 SU4 5 SU4 C11 C11 C 0 1 Y N N -62.118 -18.155 -29.852 -2.666 -2.405 0.294 C11 SU4 6 SU4 C10 C10 C 0 1 Y N N -63.451 -17.794 -30.040 -3.677 -2.149 -0.620 C10 SU4 7 SU4 O4 O4 O 0 1 N N N -64.419 -18.490 -29.444 -4.386 -3.177 -1.157 O4 SU4 8 SU4 C9 C9 C 0 1 Y N N -63.815 -16.717 -30.831 -3.965 -0.842 -0.985 C9 SU4 9 SU4 C8 C8 C 0 1 Y N N -62.821 -15.980 -31.459 -3.247 0.202 -0.433 C8 SU4 10 SU4 N N N 0 1 N N N -60.874 -14.503 -33.126 -0.095 1.635 0.112 N SU4 11 SU4 C4 C4 C 0 1 N N N -61.218 -13.078 -32.737 -0.369 2.455 -1.071 C4 SU4 12 SU4 C6 C6 C 0 1 N N N -61.311 -11.845 -33.658 0.270 3.844 -1.131 C6 SU4 13 SU4 C5 C5 C 0 1 N N N -62.553 -12.630 -33.323 0.794 2.722 -2.030 C5 SU4 14 SU4 C3 C3 C 0 1 N N N -61.125 -15.018 -34.527 1.259 1.134 0.359 C3 SU4 15 SU4 C2 C2 C 0 1 N N R -59.922 -15.143 -35.515 1.392 -0.279 -0.214 C2 SU4 16 SU4 C1 C1 C 0 1 N N N -60.271 -15.704 -36.903 0.986 -0.270 -1.690 C1 SU4 17 SU4 O1 O1 O 0 1 N N N -58.941 -16.090 -35.087 0.539 -1.168 0.509 O1 SU4 18 SU4 C13 C13 C 0 1 Y N N -59.330 -13.769 -35.605 2.821 -0.739 -0.089 C13 SU4 19 SU4 C18 C18 C 0 1 Y N N -58.269 -13.421 -34.763 3.103 -2.084 0.065 C18 SU4 20 SU4 C17 C17 C 0 1 Y N N -57.759 -12.142 -34.806 4.414 -2.506 0.181 C17 SU4 21 SU4 C16 C16 C 0 1 Y N N -58.246 -11.174 -35.693 5.443 -1.584 0.142 C16 SU4 22 SU4 C15 C15 C 0 1 Y N N -59.313 -11.511 -36.531 5.161 -0.240 -0.013 C15 SU4 23 SU4 C14 C14 C 0 1 Y N N -59.863 -12.803 -36.475 3.851 0.182 -0.133 C14 SU4 24 SU4 H12 H12 H 0 1 N N N -60.077 -17.686 -30.310 -1.160 -1.558 1.551 H12 SU4 25 SU4 H8 H8 H 0 1 N N N -63.089 -15.140 -32.083 -3.473 1.220 -0.713 H8 SU4 26 SU4 H11 H11 H 0 1 N N N -61.869 -19.004 -29.232 -2.440 -3.422 0.579 H11 SU4 27 SU4 H4 H4 H 0 1 N N N -65.263 -18.119 -29.672 -5.174 -3.418 -0.652 H4 SU4 28 SU4 H9 H9 H 0 1 N N N -64.855 -16.455 -30.957 -4.751 -0.640 -1.696 H9 SU4 29 SU4 HA HA H 0 1 N N N -60.675 -13.196 -31.788 -1.362 2.339 -1.504 HA SU4 30 SU4 H31C H31C H 0 0 N N N -61.542 -16.030 -34.416 1.983 1.791 -0.123 H31C SU4 31 SU4 H32C H32C H 0 0 N N N -61.837 -14.320 -34.992 1.447 1.110 1.432 H32C SU4 32 SU4 H61C H61C H 0 0 N N N -61.055 -10.791 -33.477 -0.303 4.641 -1.604 H61C SU4 33 SU4 H62C H62C H 0 0 N N N -60.833 -11.632 -34.626 0.893 4.148 -0.290 H62C SU4 34 SU4 H51C H51C H 0 0 N N N -63.256 -13.163 -33.980 1.762 2.288 -1.780 H51C SU4 35 SU4 H52C H52C H 0 0 N N N -63.480 -12.314 -32.821 0.565 2.781 -3.094 H52C SU4 36 SU4 H11C H11C H 0 0 N N N -59.361 -15.752 -37.519 1.715 0.303 -2.264 H11C SU4 37 SU4 H12C H12C H 0 0 N N N -60.694 -16.714 -36.795 0.954 -1.294 -2.063 H12C SU4 38 SU4 H13C H13C H 0 0 N N N -61.008 -15.048 -37.389 0.002 0.186 -1.794 H13C SU4 39 SU4 H1 H1 H 0 1 N N N -59.029 -16.238 -34.153 0.687 -1.165 1.464 H1 SU4 40 SU4 H18 H18 H 0 1 N N N -57.852 -14.150 -34.084 2.299 -2.804 0.096 H18 SU4 41 SU4 H14 H14 H 0 1 N N N -60.702 -13.055 -37.106 3.631 1.232 -0.258 H14 SU4 42 SU4 H17 H17 H 0 1 N N N -56.957 -11.877 -34.133 4.634 -3.557 0.302 H17 SU4 43 SU4 H16 H16 H 0 1 N N N -57.807 -10.188 -35.729 6.468 -1.914 0.233 H16 SU4 44 SU4 H15 H15 H 0 1 N N N -59.713 -10.781 -37.219 5.966 0.480 -0.044 H15 SU4 45 # # 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 SU4 O3 S DOUB N N 1 SU4 S O2 DOUB N N 2 SU4 S C7 SING N N 3 SU4 S N SING N N 4 SU4 C7 C12 SING Y N 5 SU4 C7 C8 DOUB Y N 6 SU4 C12 C11 DOUB Y N 7 SU4 C11 C10 SING Y N 8 SU4 C10 O4 SING N N 9 SU4 C10 C9 DOUB Y N 10 SU4 C9 C8 SING Y N 11 SU4 N C4 SING N N 12 SU4 N C3 SING N N 13 SU4 C4 C6 SING N N 14 SU4 C4 C5 SING N N 15 SU4 C6 C5 SING N N 16 SU4 C3 C2 SING N N 17 SU4 C2 C1 SING N N 18 SU4 C2 O1 SING N N 19 SU4 C2 C13 SING N N 20 SU4 C13 C18 SING Y N 21 SU4 C13 C14 DOUB Y N 22 SU4 C18 C17 DOUB Y N 23 SU4 C17 C16 SING Y N 24 SU4 C16 C15 DOUB Y N 25 SU4 C15 C14 SING Y N 26 SU4 C12 H12 SING N N 27 SU4 C8 H8 SING N N 28 SU4 C11 H11 SING N N 29 SU4 O4 H4 SING N N 30 SU4 C9 H9 SING N N 31 SU4 C4 HA SING N N 32 SU4 C3 H31C SING N N 33 SU4 C3 H32C SING N N 34 SU4 C6 H61C SING N N 35 SU4 C6 H62C SING N N 36 SU4 C5 H51C SING N N 37 SU4 C5 H52C SING N N 38 SU4 C1 H11C SING N N 39 SU4 C1 H12C SING N N 40 SU4 C1 H13C SING N N 41 SU4 O1 H1 SING N N 42 SU4 C18 H18 SING N N 43 SU4 C14 H14 SING N N 44 SU4 C17 H17 SING N N 45 SU4 C16 H16 SING N N 46 SU4 C15 H15 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 SU4 SMILES ACDLabs 12.01 "O=S(=O)(N(CC(O)(c1ccccc1)C)C2CC2)c3ccc(O)cc3" SU4 InChI InChI 1.03 "InChI=1S/C18H21NO4S/c1-18(21,14-5-3-2-4-6-14)13-19(15-7-8-15)24(22,23)17-11-9-16(20)10-12-17/h2-6,9-12,15,20-21H,7-8,13H2,1H3/t18-/m0/s1" SU4 InChIKey InChI 1.03 GYHSDCAQMDKVKI-SFHVURJKSA-N SU4 SMILES_CANONICAL CACTVS 3.370 "C[C@](O)(CN(C1CC1)[S](=O)(=O)c2ccc(O)cc2)c3ccccc3" SU4 SMILES CACTVS 3.370 "C[C](O)(CN(C1CC1)[S](=O)(=O)c2ccc(O)cc2)c3ccccc3" SU4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@](CN(C1CC1)S(=O)(=O)c2ccc(cc2)O)(c3ccccc3)O" SU4 SMILES "OpenEye OEToolkits" 1.7.2 "CC(CN(C1CC1)S(=O)(=O)c2ccc(cc2)O)(c3ccccc3)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 SU4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-cyclopropyl-4-hydroxy-N-[(2R)-2-hydroxy-2-phenylpropyl]benzenesulfonamide" SU4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-propyl]benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SU4 "Create component" 2011-06-06 EBI SU4 "Other modification" 2014-04-29 EBI SU4 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SU4 _pdbx_chem_comp_synonyms.name HYDROXYBENZENESULFONAMIDE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##