data_NHE
#

_chem_comp.id                                   NHE
_chem_comp.name                                 "2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H17 N O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-CYCLOHEXYLTAURINE; CHES"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2001-04-24
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       207.290
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NHE
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
NHE  "C3'"   "C3'"   C  0  1  N  N  N  75.089  34.234  243.452   0.885   0.617  -4.366  "C3'"   NHE   1  
NHE  "C2'"   "C2'"   C  0  1  N  N  N  75.145  32.723  243.329   1.325  -0.156  -3.122  "C2'"   NHE   2  
NHE  "C1'"   "C1'"   C  0  1  N  N  N  74.635  32.330  241.958   0.279   0.015  -2.018  "C1'"   NHE   3  
NHE  "C6'"   "C6'"   C  0  1  N  N  N  75.514  32.973  240.866  -1.068  -0.521  -2.504  "C6'"   NHE   4  
NHE  N       N       N  0  1  N  N  N  74.763  30.825  241.801   0.701  -0.728  -0.823  N       NHE   5  
NHE  C1      C1      C  0  1  N  N  N  73.987  30.118  242.884   0.156  -0.008   0.335  C1      NHE   6  
NHE  C2      C2      C  0  1  N  N  N  74.194  28.598  242.641   0.560  -0.733   1.620  C2      NHE   7  
NHE  S       S       S  0  1  N  N  N  73.378  27.629  243.880  -0.112   0.154   3.052  S       NHE   8  
NHE  O1      O1      O  0  1  N  N  N  74.037  26.340  243.912  -1.525   0.026   3.131  O1      NHE   9  
NHE  O2      O2      O  0  1  N  N  N  72.927  28.312  245.092   0.545   1.397   3.253  O2      NHE  10  
NHE  O3      O3      O  0  1  N  N  N  71.974  27.247  242.997   0.368  -0.676   4.233  O3      NHE  11  
NHE  "C5'"   "C5'"   C  0  1  N  N  N  75.608  34.495  241.005  -1.507   0.253  -3.748  "C5'"   NHE  12  
NHE  "C4'"   "C4'"   C  0  1  N  N  N  75.980  34.898  242.418  -0.461   0.080  -4.852  "C4'"   NHE  13  
NHE  "H3'1"  "1H3'"  H  0  0  N  N  N  75.336  34.572  244.485   0.788   1.675  -4.120  "H3'1"  NHE  14  
NHE  "H3'2"  "2H3'"  H  0  0  N  N  N  74.042  34.612  243.396   1.630   0.495  -5.152  "H3'2"  NHE  15  
NHE  "H2'1"  "1H2'"  H  0  0  N  N  N  74.598  32.207  244.152   2.285   0.225  -2.776  "H2'1"  NHE  16  
NHE  "H2'2"  "2H2'"  H  0  0  N  N  N  76.161  32.315  243.540   1.422  -1.214  -3.368  "H2'2"  NHE  17  
NHE  "HC'1"  "1HC'"  H  0  0  N  N  N  73.572  32.644  241.835   0.182   1.073  -1.772  "HC'1"  NHE  18  
NHE  "H6'1"  "1H6'"  H  0  0  N  N  N  75.162  32.685  239.848  -0.970  -1.578  -2.750  "H6'1"  NHE  19  
NHE  "H6'2"  "2H6'"  H  0  0  N  N  N  76.528  32.510  240.844  -1.812  -0.398  -1.717  "H6'2"  NHE  20  
NHE  HN      HN      H  0  1  N  N  N  75.738  30.527  241.775   1.705  -0.645  -0.770  HN      NHE  21  
NHE  HC11    1HC1    H  0  0  N  N  N  72.914  30.418  242.930  -0.930   0.025   0.263  HC11    NHE  22  
NHE  HC12    2HC1    H  0  0  N  N  N  74.263  30.445  243.914   0.552   1.006   0.351  HC12    NHE  23  
NHE  HC21    1HC2    H  0  0  N  N  N  75.276  28.340  242.567   1.647  -0.768   1.692  HC21    NHE  24  
NHE  HC22    2HC2    H  0  0  N  N  N  73.876  28.301  241.615   0.165  -1.749   1.604  HC22    NHE  25  
NHE  HO3     3HO     H  0  1  N  N  N  71.536  26.727  243.661   0.035  -0.245   5.032  HO3     NHE  26  
NHE  "H5'1"  "1H5'"  H  0  0  N  N  N  76.310  34.931  240.257  -1.604   1.310  -3.502  "H5'1"  NHE  27  
NHE  "H5'2"  "2H5'"  H  0  0  N  N  N  74.669  34.995  240.671  -2.467  -0.129  -4.094  "H5'2"  NHE  28  
NHE  "H4'1"  "1H4'"  H  0  0  N  N  N  77.058  34.699  242.625  -0.774   0.632  -5.738  "H4'1"  NHE  29  
NHE  "H4'2"  "2H4'"  H  0  0  N  N  N  75.980  36.007  242.536  -0.364  -0.976  -5.098  "H4'2"  NHE  30  
#   #
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
NHE  "C3'"  "C2'"   SING  N  N   1  
NHE  "C3'"  "C4'"   SING  N  N   2  
NHE  "C3'"  "H3'1"  SING  N  N   3  
NHE  "C3'"  "H3'2"  SING  N  N   4  
NHE  "C2'"  "C1'"   SING  N  N   5  
NHE  "C2'"  "H2'1"  SING  N  N   6  
NHE  "C2'"  "H2'2"  SING  N  N   7  
NHE  "C1'"  "C6'"   SING  N  N   8  
NHE  "C1'"  N       SING  N  N   9  
NHE  "C1'"  "HC'1"  SING  N  N  10  
NHE  "C6'"  "C5'"   SING  N  N  11  
NHE  "C6'"  "H6'1"  SING  N  N  12  
NHE  "C6'"  "H6'2"  SING  N  N  13  
NHE  N      C1      SING  N  N  14  
NHE  N      HN      SING  N  N  15  
NHE  C1     C2      SING  N  N  16  
NHE  C1     HC11    SING  N  N  17  
NHE  C1     HC12    SING  N  N  18  
NHE  C2     S       SING  N  N  19  
NHE  C2     HC21    SING  N  N  20  
NHE  C2     HC22    SING  N  N  21  
NHE  S      O1      DOUB  N  N  22  
NHE  S      O2      DOUB  N  N  23  
NHE  S      O3      SING  N  N  24  
NHE  O3     HO3     SING  N  N  25  
NHE  "C5'"  "C4'"   SING  N  N  26  
NHE  "C5'"  "H5'1"  SING  N  N  27  
NHE  "C5'"  "H5'2"  SING  N  N  28  
NHE  "C4'"  "H4'1"  SING  N  N  29  
NHE  "C4'"  "H4'2"  SING  N  N  30  
#   #
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
NHE  SMILES            ACDLabs               10.04  "O=S(=O)(O)CCNC1CCCCC1"  
NHE  SMILES_CANONICAL  CACTVS                3.341  "O[S](=O)(=O)CCNC1CCCCC1"  
NHE  SMILES            CACTVS                3.341  "O[S](=O)(=O)CCNC1CCCCC1"  
NHE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C1CCC(CC1)NCCS(=O)(=O)O"  
NHE  SMILES            "OpenEye OEToolkits"  1.5.0  "C1CCC(CC1)NCCS(=O)(=O)O"  
NHE  InChI             InChI                 1.03   "InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)"  
NHE  InChIKey          InChI                 1.03   MKWKNSIESPFAQN-UHFFFAOYSA-N  
#   #
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
NHE  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-(cyclohexylamino)ethanesulfonic acid"  
NHE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-(cyclohexylamino)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
NHE  "Create component"   2001-04-24  EBI   
NHE  "Modify descriptor"  2011-06-04  RCSB  
NHE  "Modify synonyms"    2020-06-05  PDBE  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  NHE  N-CYCLOHEXYLTAURINE  ?  ?  
2  NHE  CHES                 ?  ?  
##
