data_6UO # _chem_comp.id 6UO _chem_comp.name "2-[(2~{S})-1-(phenylmethyl)sulfonylpiperidin-2-yl]carbonyloxyethyl pyridine-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-28 _chem_comp.pdbx_modified_date 2017-05-26 _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 432.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6UO _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 5KLX _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 6UO C11 C1 C 0 1 N N N -34.840 19.161 155.775 -1.071 -1.441 -0.161 C11 6UO 1 6UO C14 C2 C 0 1 N N N -37.749 17.444 154.570 -4.697 -1.433 0.518 C14 6UO 2 6UO C17 C3 C 0 1 Y N N -38.081 14.786 151.886 -8.229 -0.226 0.132 C17 6UO 3 6UO C18 C4 C 0 1 Y N N -39.426 14.483 152.032 -8.018 0.783 -0.790 C18 6UO 4 6UO C15 C5 C 0 1 Y N N -38.325 16.361 153.659 -5.881 -0.670 0.074 C15 6UO 5 6UO C16 C6 C 0 1 Y N N -37.519 15.744 152.717 -7.152 -0.971 0.579 C16 6UO 6 6UO C20 C7 C 0 1 Y N N -39.661 16.007 153.751 -5.753 0.364 -0.855 C20 6UO 7 6UO C24 C8 C 0 1 Y N N -32.240 14.204 156.035 4.480 -1.046 -0.695 C24 6UO 8 6UO C23 C9 C 0 1 N N N -32.620 15.586 155.562 3.663 0.219 -0.762 C23 6UO 9 6UO C26 C10 C 0 1 Y N N -31.226 12.795 157.700 4.641 -3.424 -0.918 C26 6UO 10 6UO C27 C11 C 0 1 Y N N -31.540 11.669 156.937 5.978 -3.366 -0.573 C27 6UO 11 6UO C28 C12 C 0 1 Y N N -32.246 11.827 155.742 6.563 -2.149 -0.277 C28 6UO 12 6UO C29 C13 C 0 1 Y N N -32.594 13.087 155.275 5.816 -0.988 -0.344 C29 6UO 13 6UO C12 C14 C 0 1 N N N -36.054 18.249 155.983 -2.361 -1.924 0.505 C12 6UO 14 6UO C04 C15 C 0 1 N N N -33.236 17.188 152.307 2.666 3.247 0.946 C04 6UO 15 6UO C05 C16 C 0 1 N N N -32.996 18.129 151.148 2.530 4.149 -0.284 C05 6UO 16 6UO C06 C17 C 0 1 N N N -32.902 19.498 151.636 1.059 4.222 -0.699 C06 6UO 17 6UO C07 C18 C 0 1 N N N -31.764 19.711 152.519 0.562 2.822 -1.069 C07 6UO 18 6UO C08 C19 C 0 1 N N S -31.792 18.797 153.736 0.675 1.905 0.153 C08 6UO 19 6UO C09 C20 C 0 1 N N N -32.807 19.306 154.713 0.317 0.495 -0.239 C09 6UO 20 6UO C25 C21 C 0 1 Y N N -31.565 14.058 157.244 3.892 -2.264 -0.979 C25 6UO 21 6UO N03 N1 N 0 1 N N N -32.165 17.368 153.393 2.059 1.943 0.646 N03 6UO 22 6UO N19 N2 N 0 1 Y N N -40.165 15.090 152.947 -6.809 1.045 -1.249 N19 6UO 23 6UO O01 O1 O 0 1 N N N -31.351 14.983 153.207 1.928 -0.432 1.158 O01 6UO 24 6UO O10 O2 O 0 1 N N N -33.824 18.448 155.114 -0.789 -0.080 0.260 O10 6UO 25 6UO O13 O3 O 0 1 N N N -36.373 17.557 154.800 -3.479 -1.133 0.025 O13 6UO 26 6UO O21 O4 O 0 1 N N N -38.484 18.228 155.063 -4.820 -2.330 1.327 O21 6UO 27 6UO O22 O5 O 0 1 N N N -32.769 20.424 155.145 1.025 -0.118 -1.002 O22 6UO 28 6UO O30 O6 O 0 1 N N N -30.172 16.324 154.675 3.917 0.887 1.809 O30 6UO 29 6UO S02 S1 S 0 1 N N N -31.526 16.039 154.199 2.917 0.544 0.859 S02 6UO 30 6UO H1 H1 H 0 1 N N N -34.470 19.506 156.751 -0.246 -2.090 0.131 H1 6UO 31 6UO H2 H2 H 0 1 N N N -35.134 20.029 155.167 -1.190 -1.469 -1.245 H2 6UO 32 6UO H3 H3 H 0 1 N N N -37.482 14.286 151.139 -9.224 -0.427 0.503 H3 6UO 33 6UO H4 H4 H 0 1 N N N -39.877 13.741 151.390 -8.857 1.366 -1.141 H4 6UO 34 6UO H5 H5 H 0 1 N N N -36.474 16.003 152.631 -7.289 -1.764 1.300 H5 6UO 35 6UO H6 H6 H 0 1 N N N -40.294 16.484 154.485 -4.779 0.609 -1.253 H6 6UO 36 6UO H7 H7 H 0 1 N N N -32.505 16.306 156.386 4.307 1.053 -1.039 H7 6UO 37 6UO H8 H8 H 0 1 N N N -33.664 15.587 155.217 2.876 0.104 -1.507 H8 6UO 38 6UO H9 H9 H 0 1 N N N -30.718 12.681 158.646 4.182 -4.376 -1.140 H9 6UO 39 6UO H10 H10 H 0 1 N N N -31.240 10.685 157.267 6.564 -4.272 -0.525 H10 6UO 40 6UO H11 H11 H 0 1 N N N -32.526 10.954 155.172 7.608 -2.103 -0.007 H11 6UO 41 6UO H12 H12 H 0 1 N N N -33.128 13.201 154.343 6.275 -0.036 -0.122 H12 6UO 42 6UO H13 H13 H 0 1 N N N -36.916 18.861 156.285 -2.526 -2.973 0.260 H13 6UO 43 6UO H14 H14 H 0 1 N N N -35.825 17.521 156.775 -2.275 -1.812 1.586 H14 6UO 44 6UO H15 H15 H 0 1 N N N -34.226 17.396 152.740 3.721 3.112 1.186 H15 6UO 45 6UO H16 H16 H 0 1 N N N -33.206 16.151 151.941 2.154 3.703 1.794 H16 6UO 46 6UO H17 H17 H 0 1 N N N -33.831 18.052 150.436 2.890 5.150 -0.044 H17 6UO 47 6UO H18 H18 H 0 1 N N N -32.057 17.856 150.644 3.119 3.738 -1.104 H18 6UO 48 6UO H19 H19 H 0 1 N N N -32.806 20.172 150.772 0.467 4.610 0.130 H19 6UO 49 6UO H20 H20 H 0 1 N N N -33.823 19.737 152.188 0.956 4.883 -1.559 H20 6UO 50 6UO H21 H21 H 0 1 N N N -30.839 19.520 151.955 -0.480 2.878 -1.386 H21 6UO 51 6UO H22 H22 H 0 1 N N N -31.774 20.756 152.862 1.169 2.423 -1.881 H22 6UO 52 6UO H23 H23 H 0 1 N N N -30.799 18.804 154.209 -0.003 2.251 0.934 H23 6UO 53 6UO H24 H24 H 0 1 N N N -31.306 14.930 157.826 2.847 -2.310 -1.249 H24 6UO 54 # 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 6UO C05 C06 SING N N 1 6UO C05 C04 SING N N 2 6UO C06 C07 SING N N 3 6UO C17 C18 DOUB Y N 4 6UO C17 C16 SING Y N 5 6UO C18 N19 SING Y N 6 6UO C04 N03 SING N N 7 6UO C07 C08 SING N N 8 6UO C16 C15 DOUB Y N 9 6UO N19 C20 DOUB Y N 10 6UO O01 S02 DOUB N N 11 6UO N03 C08 SING N N 12 6UO N03 S02 SING N N 13 6UO C15 C20 SING Y N 14 6UO C15 C14 SING N N 15 6UO C08 C09 SING N N 16 6UO S02 O30 DOUB N N 17 6UO S02 C23 SING N N 18 6UO C14 O13 SING N N 19 6UO C14 O21 DOUB N N 20 6UO C09 O10 SING N N 21 6UO C09 O22 DOUB N N 22 6UO O13 C12 SING N N 23 6UO O10 C11 SING N N 24 6UO C29 C28 DOUB Y N 25 6UO C29 C24 SING Y N 26 6UO C23 C24 SING N N 27 6UO C28 C27 SING Y N 28 6UO C11 C12 SING N N 29 6UO C24 C25 DOUB Y N 30 6UO C27 C26 DOUB Y N 31 6UO C25 C26 SING Y N 32 6UO C11 H1 SING N N 33 6UO C11 H2 SING N N 34 6UO C17 H3 SING N N 35 6UO C18 H4 SING N N 36 6UO C16 H5 SING N N 37 6UO C20 H6 SING N N 38 6UO C23 H7 SING N N 39 6UO C23 H8 SING N N 40 6UO C26 H9 SING N N 41 6UO C27 H10 SING N N 42 6UO C28 H11 SING N N 43 6UO C29 H12 SING N N 44 6UO C12 H13 SING N N 45 6UO C12 H14 SING N N 46 6UO C04 H15 SING N N 47 6UO C04 H16 SING N N 48 6UO C05 H17 SING N N 49 6UO C05 H18 SING N N 50 6UO C06 H19 SING N N 51 6UO C06 H20 SING N N 52 6UO C07 H21 SING N N 53 6UO C07 H22 SING N N 54 6UO C08 H23 SING N N 55 6UO C25 H24 SING N N 56 # 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 6UO InChI InChI 1.03 "InChI=1S/C21H24N2O6S/c24-20(18-9-6-11-22-15-18)28-13-14-29-21(25)19-10-4-5-12-23(19)30(26,27)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2/t19-/m0/s1" 6UO InChIKey InChI 1.03 KUWLHSSIHRTCQU-IBGZPJMESA-N 6UO SMILES_CANONICAL CACTVS 3.385 "O=C(OCCOC(=O)c1cccnc1)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3" 6UO SMILES CACTVS 3.385 "O=C(OCCOC(=O)c1cccnc1)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3" 6UO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCOC(=O)c3cccnc3" 6UO SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)CS(=O)(=O)N2CCCCC2C(=O)OCCOC(=O)c3cccnc3" # 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 6UO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[(2~{S})-1-(phenylmethyl)sulfonylpiperidin-2-yl]carbonyloxyethyl pyridine-3-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6UO "Create component" 2016-06-28 RCSB 6UO "Initial release" 2017-05-31 RCSB #