data_3FX
# 
_chem_comp.id                                    3FX 
_chem_comp.name                                  "(2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H19 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                     2011-06-17 
_chem_comp.pdbx_modified_date                    2011-07-29 
_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                        237.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3FX 
_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        3SFX 
_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 
3FX OAA  OAA  O 0 1 N N N 19.144 -60.936 -1.658 -3.924 -1.452 0.174  OAA  3FX 1  
3FX OAB  OAB  O 0 1 N N N 20.718 -59.685 -0.265 -4.678 0.314  -1.136 OAB  3FX 2  
3FX OAC  OAC  O 0 1 N N N 22.576 -61.653 -0.824 -1.048 0.643  1.298  OAC  3FX 3  
3FX OAD  OAD  O 0 1 N N N 19.674 -58.620 -2.214 -3.873 0.891  0.967  OAD  3FX 4  
3FX CAE  CAE  C 0 1 N N N 28.829 -58.996 0.328  5.654  0.315  0.044  CAE  3FX 5  
3FX CAF  CAF  C 0 1 N N N 28.563 -60.406 -0.236 5.161  -1.111 -0.208 CAF  3FX 6  
3FX CAG  CAG  C 0 1 N N N 27.893 -57.943 -0.284 4.676  1.311  -0.582 CAG  3FX 7  
3FX CAH  CAH  C 0 1 N N N 27.072 -60.802 -0.248 3.777  -1.290 0.421  CAH  3FX 8  
3FX CAI  CAI  C 0 1 N N N 26.422 -58.368 -0.201 3.293  1.132  0.047  CAI  3FX 9  
3FX CAJ  CAJ  C 0 1 N N N 23.861 -59.787 -1.776 0.415  -0.007 -0.512 CAJ  3FX 10 
3FX CAK  CAK  C 0 1 N N N 21.622 -60.461 -2.747 -2.056 0.159  -0.844 CAK  3FX 11 
3FX NAL  NAL  N 0 1 N N N 24.763 -60.115 -0.655 1.471  -0.466 0.399  NAL  3FX 12 
3FX CAM  CAM  C 0 1 N N R 22.901 -60.962 -2.044 -0.951 -0.202 0.150  CAM  3FX 13 
3FX CAN  CAN  C 0 1 N N N 26.168 -59.726 -0.871 2.799  -0.294 -0.205 CAN  3FX 14 
3FX SAO  SAO  S 0 1 N N N 20.237 -59.903 -1.672 -3.675 -0.072 -0.058 SAO  3FX 15 
3FX HOAB HOAB H 0 0 N N N 20.230 -60.245 0.327  -5.601 0.240  -0.858 HOAB 3FX 16 
3FX HOAC HOAC H 0 0 N N N 21.984 -62.371 -1.014 -0.958 1.586  1.102  HOAC 3FX 17 
3FX HAE  HAE  H 0 1 N N N 29.868 -58.717 0.100  5.717  0.494  1.117  HAE  3FX 18 
3FX HAEA HAEA H 0 0 N N N 28.669 -59.017 1.416  6.640  0.443  -0.404 HAEA 3FX 19 
3FX HAF  HAF  H 0 1 N N N 28.931 -60.433 -1.272 5.097  -1.289 -1.281 HAF  3FX 20 
3FX HAFA HAFA H 0 0 N N N 29.103 -61.131 0.391  5.857  -1.821 0.238  HAFA 3FX 21 
3FX HAG  HAG  H 0 1 N N N 28.018 -56.999 0.266  5.028  2.328  -0.403 HAG  3FX 22 
3FX HAGA HAGA H 0 0 N N N 28.161 -57.806 -1.342 4.613  1.133  -1.656 HAGA 3FX 23 
3FX HAH  HAH  H 0 1 N N N 26.965 -61.726 -0.836 3.426  -2.306 0.242  HAH  3FX 24 
3FX HAHA HAHA H 0 0 N N N 26.750 -60.964 0.791  3.841  -1.112 1.495  HAHA 3FX 25 
3FX HAI  HAI  H 0 1 N N N 26.139 -58.443 0.859  3.356  1.311  1.120  HAI  3FX 26 
3FX HAIA HAIA H 0 0 N N N 25.810 -57.608 -0.708 2.596  1.842  -0.399 HAIA 3FX 27 
3FX HAJ  HAJ  H 0 1 N N N 24.459 -59.594 -2.679 0.562  1.049  -0.737 HAJ  3FX 28 
3FX HAJA HAJA H 0 0 N N N 23.276 -58.891 -1.521 0.456  -0.584 -1.436 HAJA 3FX 29 
3FX HAK  HAK  H 0 1 N N N 21.913 -59.601 -3.369 -1.945 1.199  -1.149 HAK  3FX 30 
3FX HAKA HAKA H 0 0 N N N 21.241 -61.295 -3.355 -1.982 -0.486 -1.720 HAKA 3FX 31 
3FX HNAL HNAL H 0 0 N N N 24.432 -59.633 0.156  1.414  0.008  1.288  HNAL 3FX 32 
3FX HAM  HAM  H 0 1 N N N 23.408 -61.676 -2.709 -1.061 -1.243 0.455  HAM  3FX 33 
3FX HAN  HAN  H 0 1 N N N 26.385 -59.640 -1.946 2.736  -0.473 -1.278 HAN  3FX 34 
# 
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 
3FX SAO OAA  DOUB N N 1  
3FX SAO OAB  SING N N 2  
3FX OAB HOAB SING N N 3  
3FX CAM OAC  SING N N 4  
3FX OAC HOAC SING N N 5  
3FX OAD SAO  DOUB N N 6  
3FX CAG CAE  SING N N 7  
3FX CAF CAE  SING N N 8  
3FX CAE HAE  SING N N 9  
3FX CAE HAEA SING N N 10 
3FX CAH CAF  SING N N 11 
3FX CAF HAF  SING N N 12 
3FX CAF HAFA SING N N 13 
3FX CAG CAI  SING N N 14 
3FX CAG HAG  SING N N 15 
3FX CAG HAGA SING N N 16 
3FX CAN CAH  SING N N 17 
3FX CAH HAH  SING N N 18 
3FX CAH HAHA SING N N 19 
3FX CAN CAI  SING N N 20 
3FX CAI HAI  SING N N 21 
3FX CAI HAIA SING N N 22 
3FX CAM CAJ  SING N N 23 
3FX CAJ NAL  SING N N 24 
3FX CAJ HAJ  SING N N 25 
3FX CAJ HAJA SING N N 26 
3FX CAK CAM  SING N N 27 
3FX CAK SAO  SING N N 28 
3FX CAK HAK  SING N N 29 
3FX CAK HAKA SING N N 30 
3FX CAN NAL  SING N N 31 
3FX NAL HNAL SING N N 32 
3FX CAM HAM  SING N N 33 
3FX CAN HAN  SING N N 34 
# 
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 
3FX SMILES           ACDLabs              12.01 "O=S(=O)(O)CC(O)CNC1CCCCC1"                                                                     
3FX InChI            InChI                1.03  "InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m1/s1" 
3FX InChIKey         InChI                1.03  INEWUCPYEUEQTN-SECBINFHSA-N                                                                     
3FX SMILES_CANONICAL CACTVS               3.370 "O[C@H](CNC1CCCCC1)C[S](O)(=O)=O"                                                               
3FX SMILES           CACTVS               3.370 "O[CH](CNC1CCCCC1)C[S](O)(=O)=O"                                                                
3FX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1CCC(CC1)NC[C@H](CS(=O)(=O)O)O"                                                               
3FX SMILES           "OpenEye OEToolkits" 1.7.2 "C1CCC(CC1)NCC(CS(=O)(=O)O)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 
3FX "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid"   
3FX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-3-(cyclohexylamino)-2-oxidanyl-propane-1-sulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3FX "Create component" 2011-06-17 RCSB 
# 
