data_915 # _chem_comp.id 915 _chem_comp.name "(2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 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 2005-02-14 _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 346.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 915 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YQY _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 915 C1 C1 C 0 1 Y N N 9.227 20.017 27.768 -1.755 -0.869 -0.355 C1 915 1 915 C2 C2 C 0 1 Y N N 8.293 19.475 28.707 -2.649 0.017 -0.925 C2 915 2 915 C3 C3 C 0 1 Y N N 8.050 20.167 29.921 -3.732 0.471 -0.196 C3 915 3 915 C4 C4 C 0 1 Y N N 8.762 21.371 30.150 -3.918 0.042 1.107 C4 915 4 915 C5 C5 C 0 1 Y N N 9.737 21.895 29.231 -3.024 -0.850 1.675 C5 915 5 915 C6 C6 C 0 1 Y N N 9.947 21.215 28.039 -1.942 -1.302 0.944 C6 915 6 915 F10 F10 F 0 1 N N N 8.523 22.066 31.274 -4.976 0.485 1.820 F10 915 7 915 C11 C11 C 0 1 N N N 7.032 19.658 30.907 -4.708 1.437 -0.818 C11 915 8 915 S15 S15 S 0 1 N N N 9.470 19.196 26.221 -0.374 -1.447 -1.286 S15 915 9 915 N16 N16 N 0 1 N N N 10.439 17.790 26.514 0.878 -0.396 -1.018 N16 915 10 915 C17 C17 C 0 1 N N R 11.899 17.924 26.507 1.458 -0.274 0.321 C17 915 11 915 C18 C18 C 0 1 N N N 12.469 18.438 27.846 2.663 -1.173 0.430 C18 915 12 915 N19 N19 N 0 1 N N N 13.390 19.438 27.723 3.089 -1.584 1.641 N19 915 13 915 O20 O20 O 0 1 N N N 13.969 19.952 28.873 4.281 -2.340 1.753 O20 915 14 915 O21 O21 O 0 1 N N N 12.160 17.999 28.917 3.249 -1.526 -0.571 O21 915 15 915 O22 O22 O 0 1 N N N 10.362 19.962 25.420 0.014 -2.672 -0.680 O22 915 16 915 O23 O23 O 0 1 N N N 8.179 18.742 25.731 -0.732 -1.281 -2.651 O23 915 17 915 C27 C27 C 0 1 N N N 12.671 16.626 26.200 1.880 1.176 0.564 C27 915 18 915 C29 C29 C 0 1 N N N 12.371 15.942 24.822 2.887 1.606 -0.510 C29 915 19 915 C30 C30 C 0 1 N N N 13.160 14.664 24.562 3.175 3.100 -0.354 C30 915 20 915 O31 O31 O 0 1 N N N 14.542 14.927 24.700 1.973 3.846 -0.536 O31 915 21 915 C32 C32 C 0 1 N N N 14.942 15.430 25.993 1.110 3.549 0.560 C32 915 22 915 C33 C33 C 0 1 N N N 14.210 16.748 26.305 0.653 2.090 0.478 C33 915 23 915 H2 H2 H 0 1 N N N 7.764 18.530 28.496 -2.502 0.354 -1.941 H2 915 24 915 H5 H5 H 0 1 N N N 10.318 22.809 29.438 -3.171 -1.189 2.690 H5 915 25 915 H6 H6 H 0 1 N N N 10.675 21.620 27.317 -1.242 -1.995 1.388 H6 915 26 915 H111 1H11 H 0 0 N N N 6.841 20.202 31.861 -5.505 0.882 -1.312 H111 915 27 915 H112 2H11 H 0 0 N N N 6.060 19.539 30.373 -5.134 2.073 -0.042 H112 915 28 915 H113 3H11 H 0 0 N N N 7.285 18.600 31.154 -4.189 2.057 -1.550 H113 915 29 915 H16 H16 H 0 1 N N N 10.171 17.061 25.851 1.227 0.138 -1.749 H16 915 30 915 H17 H17 H 0 1 N N N 12.052 18.659 25.683 0.718 -0.567 1.066 H17 915 31 915 H19 H19 H 0 1 N N N 13.638 19.790 26.798 2.579 -1.363 2.436 H19 915 32 915 H20 H20 H 0 1 N N N 14.610 20.647 28.787 4.405 -2.530 2.693 H20 915 33 915 H27 H27 H 0 1 N N N 12.268 15.980 27.015 2.337 1.264 1.550 H27 915 34 915 H291 1H29 H 0 0 N N N 11.277 15.750 24.714 3.811 1.041 -0.389 H291 915 35 915 H292 2H29 H 0 0 N N N 12.522 16.667 23.988 2.469 1.416 -1.498 H292 915 36 915 H301 1H30 H 0 0 N N N 12.824 13.822 25.211 3.572 3.291 0.644 H301 915 37 915 H302 2H30 H 0 0 N N N 12.914 14.210 23.573 3.909 3.408 -1.099 H302 915 38 915 H321 1H32 H 0 0 N N N 14.794 14.672 26.797 1.645 3.709 1.496 H321 915 39 915 H322 2H32 H 0 0 N N N 16.048 15.540 26.071 0.240 4.204 0.524 H322 915 40 915 H331 1H33 H 0 0 N N N 14.588 17.575 25.660 0.138 1.922 -0.467 H331 915 41 915 H332 2H33 H 0 0 N N N 14.510 17.143 27.303 -0.022 1.873 1.306 H332 915 42 # 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 915 C1 C2 DOUB Y N 1 915 C1 C6 SING Y N 2 915 C1 S15 SING N N 3 915 C2 C3 SING Y N 4 915 C2 H2 SING N N 5 915 C3 C4 DOUB Y N 6 915 C3 C11 SING N N 7 915 C4 C5 SING Y N 8 915 C4 F10 SING N N 9 915 C5 C6 DOUB Y N 10 915 C5 H5 SING N N 11 915 C6 H6 SING N N 12 915 C11 H111 SING N N 13 915 C11 H112 SING N N 14 915 C11 H113 SING N N 15 915 S15 N16 SING N N 16 915 S15 O22 DOUB N N 17 915 S15 O23 DOUB N N 18 915 N16 C17 SING N N 19 915 N16 H16 SING N N 20 915 C17 C18 SING N N 21 915 C17 C27 SING N N 22 915 C17 H17 SING N N 23 915 C18 N19 SING N N 24 915 C18 O21 DOUB N N 25 915 N19 O20 SING N N 26 915 N19 H19 SING N N 27 915 O20 H20 SING N N 28 915 C27 C29 SING N N 29 915 C27 C33 SING N N 30 915 C27 H27 SING N N 31 915 C29 C30 SING N N 32 915 C29 H291 SING N N 33 915 C29 H292 SING N N 34 915 C30 O31 SING N N 35 915 C30 H301 SING N N 36 915 C30 H302 SING N N 37 915 O31 C32 SING N N 38 915 C32 C33 SING N N 39 915 C32 H321 SING N N 40 915 C32 H322 SING N N 41 915 C33 H331 SING N N 42 915 C33 H332 SING N N 43 # 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 915 SMILES ACDLabs 10.04 "Fc1ccc(cc1C)S(=O)(=O)NC(C(=O)NO)C2CCOCC2" 915 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(ccc1F)[S](=O)(=O)N[C@H](C2CCOCC2)C(=O)NO" 915 SMILES CACTVS 3.341 "Cc1cc(ccc1F)[S](=O)(=O)N[CH](C2CCOCC2)C(=O)NO" 915 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1F)S(=O)(=O)N[C@H](C2CCOCC2)C(=O)NO" 915 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1F)S(=O)(=O)NC(C2CCOCC2)C(=O)NO" 915 InChI InChI 1.03 "InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1" 915 InChIKey InChI 1.03 LUCFRFDOOYLALP-CYBMUJFWSA-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 915 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-{[(4-fluoro-3-methylphenyl)sulfonyl]amino}-N-hydroxy-2-(tetrahydro-2H-pyran-4-yl)ethanamide" 915 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(4-fluoro-3-methyl-phenyl)sulfonylamino]-N-hydroxy-2-(oxan-4-yl)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 915 "Create component" 2005-02-14 RCSB 915 "Modify descriptor" 2011-06-04 RCSB #