data_5HF # _chem_comp.id 5HF _chem_comp.name "N-{[(3S)-1-benzylpiperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-25 _chem_comp.pdbx_modified_date 2017-01-13 _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 452.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5HF _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 5DYW _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 5HF C10 C1 C 0 1 N N N 14.209 -26.367 -41.477 4.192 1.153 -0.483 C10 5HF 1 5HF C13 C2 C 0 1 Y N N 14.475 -28.819 -40.042 6.476 0.064 0.984 C13 5HF 2 5HF C15 C3 C 0 1 Y N N 14.251 -31.051 -40.814 8.305 -1.369 0.408 C15 5HF 3 5HF C17 C4 C 0 1 Y N N 12.303 -29.732 -40.165 8.424 0.975 -0.068 C17 5HF 4 5HF C24 C5 C 0 1 Y N N 18.194 -22.180 -43.502 -2.983 1.713 0.499 C24 5HF 5 5HF C26 C6 C 0 1 Y N N 18.721 -23.897 -45.165 -5.286 1.251 0.945 C26 5HF 6 5HF C28 C7 C 0 1 Y N N 19.246 -25.532 -46.845 -7.590 0.771 1.374 C28 5HF 7 5HF C01 C8 C 0 1 N N N 15.851 -20.602 -36.911 -4.198 -2.557 0.879 C01 5HF 8 5HF O02 O1 O 0 1 N N N 15.975 -19.676 -37.918 -3.147 -2.117 0.016 O02 5HF 9 5HF C03 C9 C 0 1 N N N 15.529 -20.000 -39.157 -1.887 -2.740 0.269 C03 5HF 10 5HF C04 C10 C 0 1 N N N 16.504 -20.596 -40.164 -0.843 -2.197 -0.708 C04 5HF 11 5HF N05 N1 N 0 1 N N N 16.317 -21.964 -40.705 -0.629 -0.771 -0.451 N05 5HF 12 5HF C06 C11 C 0 1 N N N 15.528 -22.781 -39.757 0.321 -0.347 0.581 C06 5HF 13 5HF C07 C12 C 0 1 N N S 14.571 -23.856 -40.202 1.731 -0.301 -0.013 C07 5HF 14 5HF C08 C13 C 0 1 N N N 14.394 -23.948 -41.622 1.798 0.786 -1.089 C08 5HF 15 5HF C09 C14 C 0 1 N N N 13.558 -25.101 -41.944 3.226 0.865 -1.635 C09 5HF 16 5HF N11 N2 N 0 1 N N N 14.682 -26.329 -40.111 4.091 0.085 0.520 N11 5HF 17 5HF C12 C15 C 0 1 N N N 15.359 -27.624 -39.717 5.101 0.254 1.573 C12 5HF 18 5HF C14 C16 C 0 1 Y N N 15.056 -29.987 -40.515 7.047 -1.194 0.953 C14 5HF 19 5HF C16 C17 C 0 1 Y N N 12.895 -30.906 -40.629 8.993 -0.285 -0.105 C16 5HF 20 5HF C18 C18 C 0 1 Y N N 13.101 -28.673 -39.865 7.163 1.148 0.472 C18 5HF 21 5HF C19 C19 C 0 1 N N N 15.185 -25.065 -39.616 2.740 0.020 1.092 C19 5HF 22 5HF S20 S1 S 0 1 N N N 17.764 -22.732 -40.910 -1.461 0.363 -1.326 S20 5HF 23 5HF O21 O2 O 0 1 N N N 17.979 -23.847 -40.046 -0.691 1.556 -1.273 O21 5HF 24 5HF O22 O3 O 0 1 N N N 18.839 -21.896 -40.521 -1.837 -0.267 -2.543 O22 5HF 25 5HF C23 C20 C 0 1 Y N N 18.101 -23.177 -42.524 -2.957 0.698 -0.456 C23 5HF 26 5HF C25 C21 C 0 1 Y N N 18.508 -22.538 -44.839 -4.120 1.993 1.192 C25 5HF 27 5HF C27 C22 C 0 1 Y N N 19.024 -24.241 -46.527 -6.479 1.511 1.640 C27 5HF 28 5HF C29 C23 C 0 1 Y N N 19.159 -26.518 -45.853 -7.564 -0.243 0.419 C29 5HF 29 5HF C30 C24 C 0 1 Y N N 18.854 -26.208 -44.529 -6.430 -0.517 -0.283 C30 5HF 30 5HF C31 C25 C 0 1 Y N N 18.642 -24.852 -44.209 -5.263 0.226 -0.034 C31 5HF 31 5HF C32 C26 C 0 1 Y N N 18.311 -24.488 -42.834 -4.069 -0.038 -0.726 C32 5HF 32 5HF H1 H1 H 0 1 N N N 13.476 -27.183 -41.564 5.211 1.196 -0.866 H1 5HF 33 5HF H2 H2 H 0 1 N N N 15.068 -26.574 -42.132 3.935 2.107 -0.024 H2 5HF 34 5HF H3 H3 H 0 1 N N N 14.666 -31.977 -41.184 8.749 -2.353 0.379 H3 5HF 35 5HF H4 H4 H 0 1 N N N 11.232 -29.665 -40.046 8.961 1.822 -0.468 H4 5HF 36 5HF H5 H5 H 0 1 N N N 18.028 -21.145 -43.241 -2.086 2.282 0.694 H5 5HF 37 5HF H6 H6 H 0 1 N N N 19.490 -25.806 -47.861 -8.505 0.974 1.910 H6 5HF 38 5HF H7 H7 H 0 1 N N N 16.257 -20.186 -35.977 -5.121 -2.037 0.622 H7 5HF 39 5HF H8 H8 H 0 1 N N N 14.789 -20.850 -36.770 -4.340 -3.631 0.760 H8 5HF 40 5HF H9 H9 H 0 1 N N N 16.407 -21.512 -37.179 -3.933 -2.338 1.913 H9 5HF 41 5HF H10 H10 H 0 1 N N N 15.127 -19.079 -39.605 -1.574 -2.525 1.291 H10 5HF 42 5HF H11 H11 H 0 1 N N N 14.716 -20.729 -39.026 -1.981 -3.818 0.138 H11 5HF 43 5HF H12 H12 H 0 1 N N N 17.493 -20.585 -39.683 0.096 -2.735 -0.574 H12 5HF 44 5HF H13 H13 H 0 1 N N N 16.510 -19.918 -41.030 -1.197 -2.332 -1.730 H13 5HF 45 5HF H14 H14 H 0 1 N N N 16.260 -23.278 -39.103 0.047 0.644 0.942 H14 5HF 46 5HF H15 H15 H 0 1 N N N 14.932 -22.070 -39.167 0.299 -1.055 1.409 H15 5HF 47 5HF H16 H16 H 0 1 N N N 13.598 -23.680 -39.720 1.971 -1.268 -0.455 H16 5HF 48 5HF H17 H17 H 0 1 N N N 15.375 -24.062 -42.105 1.111 0.538 -1.899 H17 5HF 49 5HF H18 H18 H 0 1 N N N 13.909 -23.032 -41.989 1.518 1.746 -0.655 H18 5HF 50 5HF H19 H19 H 0 1 N N N 12.583 -24.991 -41.448 3.290 1.666 -2.372 H19 5HF 51 5HF H20 H20 H 0 1 N N N 13.412 -25.149 -43.033 3.490 -0.083 -2.103 H20 5HF 52 5HF H22 H22 H 0 1 N N N 16.307 -27.717 -40.267 4.937 -0.486 2.356 H22 5HF 53 5HF H23 H23 H 0 1 N N N 15.562 -27.610 -38.636 5.022 1.255 1.995 H23 5HF 54 5HF H24 H24 H 0 1 N N N 16.126 -30.054 -40.645 6.510 -2.041 1.354 H24 5HF 55 5HF H25 H25 H 0 1 N N N 12.255 -31.746 -40.855 9.976 -0.421 -0.531 H25 5HF 56 5HF H26 H26 H 0 1 N N N 12.682 -27.747 -39.500 6.715 2.131 0.492 H26 5HF 57 5HF H27 H27 H 0 1 N N N 16.265 -25.028 -39.820 2.491 0.980 1.544 H27 5HF 58 5HF H28 H28 H 0 1 N N N 15.016 -25.037 -38.529 2.705 -0.760 1.854 H28 5HF 59 5HF H29 H29 H 0 1 N N N 18.584 -21.777 -45.602 -4.125 2.783 1.930 H29 5HF 60 5HF H30 H30 H 0 1 N N N 19.073 -23.475 -47.286 -6.514 2.294 2.383 H30 5HF 61 5HF H31 H31 H 0 1 N N N 19.334 -27.549 -46.123 -8.459 -0.816 0.227 H31 5HF 62 5HF H32 H32 H 0 1 N N N 18.783 -26.979 -43.776 -6.424 -1.306 -1.020 H32 5HF 63 5HF H33 H33 H 0 1 N N N 18.233 -25.249 -42.071 -4.036 -0.816 -1.475 H33 5HF 64 # 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 5HF C28 C27 DOUB Y N 1 5HF C28 C29 SING Y N 2 5HF C27 C26 SING Y N 3 5HF C29 C30 DOUB Y N 4 5HF C26 C25 DOUB Y N 5 5HF C26 C31 SING Y N 6 5HF C25 C24 SING Y N 7 5HF C30 C31 SING Y N 8 5HF C31 C32 DOUB Y N 9 5HF C24 C23 DOUB Y N 10 5HF C32 C23 SING Y N 11 5HF C23 S20 SING N N 12 5HF C09 C08 SING N N 13 5HF C09 C10 SING N N 14 5HF C08 C07 SING N N 15 5HF C10 N11 SING N N 16 5HF S20 N05 SING N N 17 5HF S20 O22 DOUB N N 18 5HF S20 O21 DOUB N N 19 5HF C15 C16 DOUB Y N 20 5HF C15 C14 SING Y N 21 5HF N05 C04 SING N N 22 5HF N05 C06 SING N N 23 5HF C16 C17 SING Y N 24 5HF C14 C13 DOUB Y N 25 5HF C07 C06 SING N N 26 5HF C07 C19 SING N N 27 5HF C17 C18 DOUB Y N 28 5HF C04 C03 SING N N 29 5HF N11 C12 SING N N 30 5HF N11 C19 SING N N 31 5HF C13 C18 SING Y N 32 5HF C13 C12 SING N N 33 5HF C03 O02 SING N N 34 5HF O02 C01 SING N N 35 5HF C10 H1 SING N N 36 5HF C10 H2 SING N N 37 5HF C15 H3 SING N N 38 5HF C17 H4 SING N N 39 5HF C24 H5 SING N N 40 5HF C28 H6 SING N N 41 5HF C01 H7 SING N N 42 5HF C01 H8 SING N N 43 5HF C01 H9 SING N N 44 5HF C03 H10 SING N N 45 5HF C03 H11 SING N N 46 5HF C04 H12 SING N N 47 5HF C04 H13 SING N N 48 5HF C06 H14 SING N N 49 5HF C06 H15 SING N N 50 5HF C07 H16 SING N N 51 5HF C08 H17 SING N N 52 5HF C08 H18 SING N N 53 5HF C09 H19 SING N N 54 5HF C09 H20 SING N N 55 5HF C12 H22 SING N N 56 5HF C12 H23 SING N N 57 5HF C14 H24 SING N N 58 5HF C16 H25 SING N N 59 5HF C18 H26 SING N N 60 5HF C19 H27 SING N N 61 5HF C19 H28 SING N N 62 5HF C25 H29 SING N N 63 5HF C27 H30 SING N N 64 5HF C29 H31 SING N N 65 5HF C30 H32 SING N N 66 5HF C32 H33 SING N N 67 # 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 5HF SMILES ACDLabs 12.01 "C4N(Cc1ccccc1)CC(CN(CCOC)S(=O)(=O)c3ccc2c(cccc2)c3)CC4" 5HF InChI InChI 1.03 "InChI=1S/C26H32N2O3S/c1-31-17-16-28(32(29,30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-27(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3/t23-/m0/s1" 5HF InChIKey InChI 1.03 NIHBOOKOQZGYSF-QHCPKHFHSA-N 5HF SMILES_CANONICAL CACTVS 3.385 "COCCN(C[C@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3" 5HF SMILES CACTVS 3.385 "COCCN(C[CH]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3" 5HF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COCCN(C[C@H]1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3" 5HF SMILES "OpenEye OEToolkits" 1.9.2 "COCCN(CC1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3" # 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 5HF "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[(3S)-1-benzylpiperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-sulfonamide" 5HF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(2-methoxyethyl)-N-[[(3S)-1-(phenylmethyl)piperidin-3-yl]methyl]naphthalene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5HF "Create component" 2015-09-25 EBI 5HF "Initial release" 2017-01-18 RCSB #