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 
# 
