data_IJ6
# 
_chem_comp.id                                    IJ6 
_chem_comp.name                                  "2-[(cyclohexylmethyl)amino]ethanesulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H19 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-06-25 
_chem_comp.pdbx_modified_date                    2012-10-26 
_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                        221.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJ6 
_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        4FP2 
_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 
IJ6 CAH CAH C 0 1 N N N 6.029 -7.259 38.901 -3.031 1.049  0.271  CAH IJ6 1  
IJ6 CAE CAE C 0 1 N N N 6.720 -8.177 39.868 -4.399 1.522  -0.224 CAE IJ6 2  
IJ6 CAD CAD C 0 1 N N N 8.065 -7.694 40.306 -5.480 0.556  0.266  CAD IJ6 3  
IJ6 CAF CAF C 0 1 N N N 8.179 -6.204 40.215 -5.197 -0.845 -0.277 CAF IJ6 4  
IJ6 CAI CAI C 0 1 N N N 8.016 -5.725 38.805 -3.829 -1.318 0.218  CAI IJ6 5  
IJ6 CAM CAM C 0 1 N N N 6.991 -6.501 38.031 -2.748 -0.352 -0.273 CAM IJ6 6  
IJ6 CAK CAK C 0 1 N N N 6.212 -5.610 37.092 -1.379 -0.825 0.223  CAK IJ6 7  
IJ6 NAL NAL N 0 1 N N N 5.005 -6.201 36.570 -0.330 0.032  -0.346 NAL IJ6 8  
IJ6 CAG CAG C 0 1 N N N 4.724 -5.665 35.219 1.000  -0.393 0.109  CAG IJ6 9  
IJ6 CAJ CAJ C 0 1 N N N 3.416 -6.147 34.559 2.064  0.521  -0.503 CAJ IJ6 10 
IJ6 SAN SAN S 0 1 N N N 2.797 -5.105 33.288 3.707  -0.003 0.059  SAN IJ6 11 
IJ6 OAC OAC O 0 1 N N N 2.340 -3.872 33.905 4.666  0.971  -0.610 OAC IJ6 12 
IJ6 OAB OAB O 0 1 N N N 1.670 -5.792 32.640 3.864  0.249  1.449  OAB IJ6 13 
IJ6 OAA OAA O 0 1 N N N 3.880 -4.766 32.268 4.045  -1.266 -0.499 OAA IJ6 14 
IJ6 H1  H1  H 0 1 N N N 5.426 -6.537 39.471 -2.261 1.737  -0.078 H1  IJ6 15 
IJ6 H2  H2  H 0 1 N N N 5.370 -7.859 38.257 -3.028 1.024  1.361  H2  IJ6 16 
IJ6 H3  H3  H 0 1 N N N 6.084 -8.284 40.759 -4.601 2.520  0.164  H3  IJ6 17 
IJ6 H4  H4  H 0 1 N N N 6.844 -9.158 39.386 -4.402 1.548  -1.314 H4  IJ6 18 
IJ6 H5  H5  H 0 1 N N N 8.231 -8.000 41.349 -5.477 0.531  1.356  H5  IJ6 19 
IJ6 H6  H6  H 0 1 N N N 8.833 -8.149 39.664 -6.455 0.893  -0.086 H6  IJ6 20 
IJ6 H7  H7  H 0 1 N N N 9.169 -5.898 40.584 -5.967 -1.533 0.072  H7  IJ6 21 
IJ6 H8  H8  H 0 1 N N N 7.398 -5.747 40.840 -5.200 -0.820 -1.367 H8  IJ6 22 
IJ6 H9  H9  H 0 1 N N N 8.984 -5.816 38.291 -3.826 -1.343 1.308  H9  IJ6 23 
IJ6 H10 H10 H 0 1 N N N 7.710 -4.669 38.828 -3.627 -2.316 -0.170 H10 IJ6 24 
IJ6 H11 H11 H 0 1 N N N 7.529 -7.237 37.415 -2.751 -0.327 -1.362 H11 IJ6 25 
IJ6 H12 H12 H 0 1 N N N 6.863 -5.352 36.244 -1.346 -0.766 1.311  H12 IJ6 26 
IJ6 H13 H13 H 0 1 N N N 5.938 -4.694 37.636 -1.216 -1.856 -0.090 H13 IJ6 27 
IJ6 H14 H14 H 0 1 N N N 4.241 -5.985 37.178 -0.496 1.002  -0.123 H14 IJ6 28 
IJ6 H16 H16 H 0 1 N N N 5.558 -5.953 34.562 1.050  -0.331 1.196  H16 IJ6 29 
IJ6 H17 H17 H 0 1 N N N 4.679 -4.569 35.295 1.181  -1.421 -0.205 H17 IJ6 30 
IJ6 H18 H18 H 0 1 N N N 2.647 -6.224 35.342 2.015  0.460  -1.590 H18 IJ6 31 
IJ6 H19 H19 H 0 1 N N N 3.599 -7.141 34.126 1.884  1.549  -0.189 H19 IJ6 32 
IJ6 H15 H15 H 0 1 N N N 1.407 -3.771 33.758 5.597  0.814  -0.400 H15 IJ6 33 
# 
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 
IJ6 OAA SAN DOUB N N 1  
IJ6 OAB SAN DOUB N N 2  
IJ6 SAN OAC SING N N 3  
IJ6 SAN CAJ SING N N 4  
IJ6 CAJ CAG SING N N 5  
IJ6 CAG NAL SING N N 6  
IJ6 NAL CAK SING N N 7  
IJ6 CAK CAM SING N N 8  
IJ6 CAM CAI SING N N 9  
IJ6 CAM CAH SING N N 10 
IJ6 CAI CAF SING N N 11 
IJ6 CAH CAE SING N N 12 
IJ6 CAE CAD SING N N 13 
IJ6 CAF CAD SING N N 14 
IJ6 CAH H1  SING N N 15 
IJ6 CAH H2  SING N N 16 
IJ6 CAE H3  SING N N 17 
IJ6 CAE H4  SING N N 18 
IJ6 CAD H5  SING N N 19 
IJ6 CAD H6  SING N N 20 
IJ6 CAF H7  SING N N 21 
IJ6 CAF H8  SING N N 22 
IJ6 CAI H9  SING N N 23 
IJ6 CAI H10 SING N N 24 
IJ6 CAM H11 SING N N 25 
IJ6 CAK H12 SING N N 26 
IJ6 CAK H13 SING N N 27 
IJ6 NAL H14 SING N N 28 
IJ6 CAG H16 SING N N 29 
IJ6 CAG H17 SING N N 30 
IJ6 CAJ H18 SING N N 31 
IJ6 CAJ H19 SING N N 32 
IJ6 OAC H15 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 
IJ6 SMILES           ACDLabs              12.01 "O=S(=O)(O)CCNCC1CCCCC1"                                                           
IJ6 InChI            InChI                1.03  "InChI=1S/C9H19NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,11,12,13)" 
IJ6 InChIKey         InChI                1.03  UMTSMLKBBCGVNJ-UHFFFAOYSA-N                                                        
IJ6 SMILES_CANONICAL CACTVS               3.370 "O[S](=O)(=O)CCNCC1CCCCC1"                                                         
IJ6 SMILES           CACTVS               3.370 "O[S](=O)(=O)CCNCC1CCCCC1"                                                         
IJ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)CNCCS(=O)(=O)O"                                                         
IJ6 SMILES           "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)CNCCS(=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 
IJ6 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(cyclohexylmethyl)amino]ethanesulfonic acid" 
IJ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(cyclohexylmethylamino)ethanesulfonic 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 
IJ6 "Create component" 2012-06-25 RCSB 
IJ6 "Initial release"  2012-10-26 RCSB 
# 
