data_JKA
# 
_chem_comp.id                                    JKA 
_chem_comp.name                                  "(1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H17 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-11 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        235.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JKA 
_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        5QFW 
_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 
JKA C10  C1  C 0 1 N N N 29.468 -12.344 -0.952 -0.818 -0.754 -1.720 C10  JKA 1  
JKA C13  C2  C 0 1 N N N 30.851 -13.663 -3.091 -1.719 -1.345 1.019  C13  JKA 2  
JKA C01  C3  C 0 1 N N N 27.504 -10.028 -1.681 2.957  0.941  -1.281 C01  JKA 3  
JKA S02  S1  S 0 1 N N N 27.011 -10.843 -3.092 2.385  0.094  0.217  S02  JKA 4  
JKA O03  O1  O 0 1 N N N 25.938 -11.758 -2.925 2.836  -1.253 0.231  O03  JKA 5  
JKA O04  O2  O 0 1 N N N 26.835 -9.952  -4.191 2.542  0.931  1.354  O04  JKA 6  
JKA N05  N1  N 0 1 N N N 28.444 -11.730 -3.227 0.737  -0.027 0.021  N05  JKA 7  
JKA C06  C4  C 0 1 N N N 29.734 -10.995 -3.649 -0.132 1.044  0.514  C06  JKA 8  
JKA C07  C5  C 0 1 N N R 30.493 -10.479 -2.428 -1.247 1.363  -0.474 C07  JKA 9  
JKA O08  O3  O 0 1 N N N 31.788 -10.005 -2.763 -2.230 2.188  0.155  O08  JKA 10 
JKA C09  C6  C 0 1 N N S 30.749 -11.651 -1.434 -1.890 0.111  -1.048 C09  JKA 11 
JKA C11  C7  C 0 1 N N S 28.687 -12.768 -2.153 0.170  -1.207 -0.643 C11  JKA 12 
JKA C12  C8  C 0 1 N N N 29.395 -13.954 -2.845 -0.556 -2.086 0.372  C12  JKA 13 
JKA C14  C9  C 0 1 N N R 31.708 -12.638 -2.219 -2.640 -0.713 -0.015 C14  JKA 14 
JKA O15  O4  O 0 1 N N N 32.649 -11.997 -2.995 -3.624 0.088  0.643  O15  JKA 15 
JKA H101 H1  H 0 0 N N N 28.871 -11.645 -0.347 -1.288 -1.622 -2.181 H101 JKA 16 
JKA H102 H2  H 0 0 N N N 29.727 -13.225 -0.346 -0.300 -0.168 -2.477 H102 JKA 17 
JKA H131 H3  H 0 0 N N N 31.368 -14.631 -3.010 -2.309 -2.077 1.599  H131 JKA 18 
JKA H132 H4  H 0 0 N N N 30.913 -13.300 -4.127 -1.360 -0.605 1.726  H132 JKA 19 
JKA H011 H5  H 0 0 N N N 27.627 -10.752 -0.862 2.694  0.349  -2.157 H011 JKA 20 
JKA H012 H6  H 0 0 N N N 28.461 -9.519  -1.867 2.482  1.920  -1.349 H012 JKA 21 
JKA H013 H7  H 0 0 N N N 26.742 -9.285  -1.402 4.039  1.065  -1.238 H013 JKA 22 
JKA H062 H8  H 0 0 N N N 30.379 -11.691 -4.206 -0.536 0.802  1.492  H062 JKA 23 
JKA H061 H9  H 0 0 N N N 29.469 -10.144 -4.294 0.486  1.951  0.641  H061 JKA 24 
JKA H071 H10 H 0 0 N N N 29.901 -9.700  -1.926 -0.813 1.940  -1.307 H071 JKA 25 
JKA H081 H11 H 0 0 N N N 32.225 -9.694  -1.979 -1.887 3.033  0.476  H081 JKA 26 
JKA H091 H12 H 0 0 N N N 31.294 -11.260 -0.562 -2.605 0.419  -1.827 H091 JKA 27 
JKA H111 H13 H 0 0 N N N 27.706 -13.128 -1.809 0.980  -1.782 -1.114 H111 JKA 28 
JKA H122 H14 H 0 0 N N N 28.902 -14.151 -3.809 0.150  -2.401 1.148  H122 JKA 29 
JKA H121 H15 H 0 0 N N N 29.312 -14.843 -2.203 -0.931 -2.984 -0.130 H121 JKA 30 
JKA H141 H16 H 0 0 N N N 32.225 -13.240 -1.457 -3.172 -1.523 -0.541 H141 JKA 31 
JKA H151 H17 H 0 0 N N N 33.146 -11.393 -2.456 -4.184 -0.404 1.260  H151 JKA 32 
# 
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 
JKA O04 S02  DOUB N N 1  
JKA C06 N05  SING N N 2  
JKA C06 C07  SING N N 3  
JKA N05 S02  SING N N 4  
JKA N05 C11  SING N N 5  
JKA S02 O03  DOUB N N 6  
JKA S02 C01  SING N N 7  
JKA C13 C12  SING N N 8  
JKA C13 C14  SING N N 9  
JKA O15 C14  SING N N 10 
JKA C12 C11  SING N N 11 
JKA O08 C07  SING N N 12 
JKA C07 C09  SING N N 13 
JKA C14 C09  SING N N 14 
JKA C11 C10  SING N N 15 
JKA C09 C10  SING N N 16 
JKA C10 H101 SING N N 17 
JKA C10 H102 SING N N 18 
JKA C13 H131 SING N N 19 
JKA C13 H132 SING N N 20 
JKA C01 H011 SING N N 21 
JKA C01 H012 SING N N 22 
JKA C01 H013 SING N N 23 
JKA C06 H062 SING N N 24 
JKA C06 H061 SING N N 25 
JKA C07 H071 SING N N 26 
JKA O08 H081 SING N N 27 
JKA C09 H091 SING N N 28 
JKA C11 H111 SING N N 29 
JKA C12 H122 SING N N 30 
JKA C12 H121 SING N N 31 
JKA C14 H141 SING N N 32 
JKA O15 H151 SING N N 33 
# 
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 
JKA SMILES           ACDLabs              12.01 "C1C2C(CN(S(C)(=O)=O)C1CCC2O)O"                                                                         
JKA InChI            InChI                1.03  "InChI=1S/C9H17NO4S/c1-15(13,14)10-5-9(12)7-4-6(10)2-3-8(7)11/h6-9,11-12H,2-5H2,1H3/t6-,7-,8+,9-/m0/s1" 
JKA InChIKey         InChI                1.03  CYNUYWOAYKVYAG-MAUMQABQSA-N                                                                             
JKA SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)N1C[C@H](O)[C@H]2C[C@@H]1CC[C@H]2O"                                                        
JKA SMILES           CACTVS               3.385 "C[S](=O)(=O)N1C[CH](O)[CH]2C[CH]1CC[CH]2O"                                                             
JKA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C@H]2O)O"                                                         
JKA SMILES           "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CC(C2CC1CCC2O)O"                                                                           
# 
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 
JKA "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol"           
JKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},4~{R},5~{S},6~{R})-2-methylsulfonyl-2-azabicyclo[3.3.1]nonane-4,6-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JKA "Create component" 2018-09-11 RCSB 
JKA "Initial release"  2018-10-10 RCSB 
# 
