data_41S # _chem_comp.id 41S _chem_comp.name "N~2~-[(4-fluoro-3-methoxyphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H25 F N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-16 _chem_comp.pdbx_modified_date 2015-11-06 _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 376.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41S _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 4XM7 _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 41S C1 C1 C 0 1 N N R 11.025 19.703 27.587 1.652 0.929 -0.515 C1 41S 1 41S C2 C2 C 0 1 N N N 11.911 19.605 28.793 3.033 0.963 0.087 C2 41S 2 41S C3 C3 C 0 1 N N N 5.354 24.660 27.883 -4.358 -2.547 -0.028 C3 41S 3 41S O5 O1 O 0 1 N N N 13.649 20.390 30.070 5.153 2.032 0.395 O5 41S 4 41S N6 N1 N 0 1 N N N 9.661 20.053 27.951 0.892 -0.178 0.069 N6 41S 5 41S C7 C4 C 0 1 N N N 12.296 17.732 26.687 2.731 -0.413 -2.325 C7 41S 6 41S C8 C5 C 0 1 N N N 10.126 18.418 25.624 0.381 0.392 -2.598 C8 41S 7 41S C10 C6 C 0 1 Y N N 8.837 22.393 27.384 -1.710 0.485 0.672 C10 41S 8 41S C11 C7 C 0 1 Y N N 7.684 23.168 27.424 -2.621 -0.525 0.428 C11 41S 9 41S C12 C8 C 0 1 Y N N 7.767 24.521 27.733 -3.869 -0.221 -0.096 C12 41S 10 41S C13 C9 C 0 1 Y N N 8.997 25.097 28.001 -4.199 1.099 -0.374 C13 41S 11 41S C14 C10 C 0 1 Y N N 10.151 24.323 27.962 -3.283 2.106 -0.127 C14 41S 12 41S C15 C11 C 0 1 Y N N 10.072 22.971 27.654 -2.041 1.798 0.395 C15 41S 13 41S O17 O2 O 0 1 N N N 6.631 25.285 27.771 -4.766 -1.213 -0.338 O17 41S 14 41S C19 C12 C 0 1 N N N 8.527 20.780 29.894 2.466 -2.022 -0.254 C19 41S 15 41S C18 C13 C 0 1 N N N 9.245 19.591 29.267 1.034 -1.531 -0.475 C18 41S 16 41S C28 C14 C 0 1 N N N 10.917 18.334 26.924 1.760 0.732 -2.028 C28 41S 17 41S N4 N2 N 0 1 N N N 12.877 20.511 28.980 3.855 2.000 -0.170 N4 41S 18 41S O3 O3 O 0 1 N N N 11.778 18.559 29.795 3.405 0.058 0.803 O3 41S 19 41S S7 S1 S 0 1 N N N 8.742 20.840 27.030 -0.128 0.098 1.344 S7 41S 20 41S O8 O4 O 0 1 N N N 7.390 20.391 27.205 -0.271 -1.143 2.020 O8 41S 21 41S O9 O5 O 0 1 N N N 9.142 20.636 25.666 0.337 1.281 1.980 O9 41S 22 41S F16 F1 F 0 1 N N N 9.075 26.406 28.299 -5.413 1.400 -0.885 F16 41S 23 41S C5 C15 C 0 1 N N N 7.311 20.325 30.691 2.709 -2.228 1.243 C5 41S 24 41S C6 C16 C 0 1 N N N 9.476 21.595 30.764 2.671 -3.347 -0.990 C6 41S 25 41S H1 H1 H 0 1 N N N 11.437 20.431 26.873 1.142 1.870 -0.307 H1 41S 26 41S H2 H2 H 0 1 N N N 4.568 25.430 27.898 -4.122 -2.618 1.034 H2 41S 27 41S H3 H3 H 0 1 N N N 5.196 23.992 27.023 -5.165 -3.239 -0.268 H3 41S 28 41S H4 H4 H 0 1 N N N 5.312 24.076 28.814 -3.475 -2.802 -0.614 H4 41S 29 41S H5 H5 H 0 1 N N N 13.372 19.632 30.572 5.668 2.814 0.154 H5 41S 30 41S H6 H6 H 0 1 N N N 12.844 17.683 27.640 2.880 -0.492 -3.402 H6 41S 31 41S H7 H7 H 0 1 N N N 12.187 16.718 26.274 3.686 -0.214 -1.840 H7 41S 32 41S H8 H8 H 0 1 N N N 12.853 18.360 25.976 2.318 -1.347 -1.946 H8 41S 33 41S H9 H9 H 0 1 N N N 9.137 18.855 25.824 0.498 -0.219 -3.493 H9 41S 34 41S H10 H10 H 0 1 N N N 10.668 19.050 24.905 -0.193 -0.160 -1.854 H10 41S 35 41S H11 H11 H 0 1 N N N 10.003 17.409 25.204 -0.144 1.313 -2.852 H11 41S 36 41S H12 H12 H 0 1 N N N 6.724 22.719 27.215 -2.362 -1.551 0.644 H12 41S 37 41S H13 H13 H 0 1 N N N 11.110 24.773 28.171 -3.539 3.133 -0.343 H13 41S 38 41S H14 H14 H 0 1 N N N 10.969 22.370 27.624 -1.327 2.586 0.587 H14 41S 39 41S H15 H15 H 0 1 N N N 8.174 21.429 29.079 3.168 -1.281 -0.637 H15 41S 40 41S H16 H16 H 0 1 N N N 8.564 18.732 29.178 0.338 -2.201 0.031 H16 41S 41 41S H17 H17 H 0 1 N N N 10.119 19.305 29.870 0.815 -1.518 -1.543 H17 41S 42 41S H18 H18 H 0 1 N N N 10.371 17.669 27.609 2.127 1.649 -2.489 H18 41S 43 41S H19 H19 H 0 1 N N N 13.019 21.255 28.327 3.557 2.725 -0.743 H19 41S 44 41S H20 H20 H 0 1 N N N 6.812 21.201 31.132 2.008 -2.969 1.626 H20 41S 45 41S H21 H21 H 0 1 N N N 6.610 19.801 30.024 3.730 -2.577 1.401 H21 41S 46 41S H22 H22 H 0 1 N N N 7.632 19.644 31.493 2.563 -1.284 1.768 H22 41S 47 41S H23 H23 H 0 1 N N N 8.933 22.445 31.203 1.970 -4.088 -0.607 H23 41S 48 41S H24 H24 H 0 1 N N N 9.873 20.959 31.569 2.498 -3.201 -2.056 H24 41S 49 41S H25 H25 H 0 1 N N N 10.307 21.970 30.148 3.691 -3.697 -0.833 H25 41S 50 # 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 41S C8 C28 SING N N 1 41S O9 S7 DOUB N N 2 41S C7 C28 SING N N 3 41S C28 C1 SING N N 4 41S S7 O8 DOUB N N 5 41S S7 C10 SING N N 6 41S S7 N6 SING N N 7 41S C10 C11 DOUB Y N 8 41S C10 C15 SING Y N 9 41S C11 C12 SING Y N 10 41S C1 N6 SING N N 11 41S C1 C2 SING N N 12 41S C15 C14 DOUB Y N 13 41S C12 O17 SING N N 14 41S C12 C13 DOUB Y N 15 41S O17 C3 SING N N 16 41S N6 C18 SING N N 17 41S C14 C13 SING Y N 18 41S C13 F16 SING N N 19 41S C2 N4 SING N N 20 41S C2 O3 DOUB N N 21 41S N4 O5 SING N N 22 41S C18 C19 SING N N 23 41S C19 C5 SING N N 24 41S C19 C6 SING N N 25 41S C1 H1 SING N N 26 41S C3 H2 SING N N 27 41S C3 H3 SING N N 28 41S C3 H4 SING N N 29 41S O5 H5 SING N N 30 41S C7 H6 SING N N 31 41S C7 H7 SING N N 32 41S C7 H8 SING N N 33 41S C8 H9 SING N N 34 41S C8 H10 SING N N 35 41S C8 H11 SING N N 36 41S C11 H12 SING N N 37 41S C14 H13 SING N N 38 41S C15 H14 SING N N 39 41S C19 H15 SING N N 40 41S C18 H16 SING N N 41 41S C18 H17 SING N N 42 41S C28 H18 SING N N 43 41S N4 H19 SING N N 44 41S C5 H20 SING N N 45 41S C5 H21 SING N N 46 41S C5 H22 SING N N 47 41S C6 H23 SING N N 48 41S C6 H24 SING N N 49 41S C6 H25 SING N N 50 # 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 41S SMILES ACDLabs 12.01 "Fc1c(OC)cc(cc1)S(=O)(=O)N(C(C(=O)NO)C(C)C)CC(C)C" 41S InChI InChI 1.03 "InChI=1S/C16H25FN2O5S/c1-10(2)9-19(15(11(3)4)16(20)18-21)25(22,23)12-6-7-13(17)14(8-12)24-5/h6-8,10-11,15,21H,9H2,1-5H3,(H,18,20)/t15-/m1/s1" 41S InChIKey InChI 1.03 GINWIYLMIMGVMO-OAHLLOKOSA-N 41S SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1F)[S](=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO" 41S SMILES CACTVS 3.385 "COc1cc(ccc1F)[S](=O)(=O)N(CC(C)C)[CH](C(C)C)C(=O)NO" 41S SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)CN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc(c(c1)OC)F" 41S SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)CN(C(C(C)C)C(=O)NO)S(=O)(=O)c1ccc(c(c1)OC)F" # 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 41S "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(4-fluoro-3-methoxyphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide" 41S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[(4-fluoranyl-3-methoxy-phenyl)sulfonyl-(2-methylpropyl)amino]-3-methyl-N-oxidanyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 41S "Other modification" 2015-01-16 RCSB 41S "Initial release" 2015-11-11 RCSB #