data_AHE
#

_chem_comp.id                                   AHE
_chem_comp.name                                 "2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H19 N3 O7 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "S-HYDROXYMETHYL GLUTATHIONE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2002-08-27
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       337.349
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AHE
_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       1MC5
_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
AHE  N1    N1    N  0  1  N  N  N  48.738  22.825   0.230   2.516   0.720   4.757  N1    AHE   1  
AHE  CA1   CA1   C  0  1  N  N  S  49.010  22.374   1.603   1.065   0.506   4.841  CA1   AHE   2  
AHE  CB1   CB1   C  0  1  N  N  N  50.382  22.910   2.023   0.576  -0.183   3.566  CB1   AHE   3  
AHE  CG1   CG1   C  0  1  N  N  N  51.488  22.067   1.371   0.892   0.698   2.356  CG1   AHE   4  
AHE  CD1   CD1   C  0  1  N  N  N  52.844  22.570   1.809   0.410   0.018   1.100  CD1   AHE   5  
AHE  OE1   OE1   O  0  1  N  N  N  53.089  22.679   2.998  -0.131  -1.063   1.166  OE1   AHE   6  
AHE  N2    N2    N  0  1  N  N  N  53.780  22.912   0.877   0.582   0.614  -0.096  N2    AHE   7  
AHE  CA2   CA2   C  0  1  N  N  R  55.143  23.318   1.276   0.114  -0.046  -1.317  CA2   AHE   8  
AHE  CB2   CB2   C  0  1  N  N  N  56.168  22.704   0.300  -1.328   0.373  -1.603  CB2   AHE   9  
AHE  SG2   SG2   S  0  1  N  N  N  56.158  20.896   0.443  -2.385  -0.109  -0.210  SG2   AHE  10  
AHE  CD2   CD2   C  0  1  N  N  N  57.576  20.482  -0.592  -3.988   0.495  -0.807  CD2   AHE  11  
AHE  OE2   OE2   O  0  1  N  N  N  57.182  19.493  -1.542  -4.997   0.209   0.163  OE2   AHE  12  
AHE  C2    C2    C  0  1  N  N  N  55.213  24.833   1.247   0.993   0.355  -2.473  C2    AHE  13  
AHE  O2    O2    O  0  1  N  N  N  55.842  25.418   0.380   1.919   1.118  -2.295  O2    AHE  14  
AHE  N3    N3    N  0  1  N  N  N  54.543  25.526   2.204   0.750  -0.132  -3.706  N3    AHE  15  
AHE  CA3   CA3   C  0  1  N  N  N  54.339  26.982   2.113   1.604   0.257  -4.830  CA3   AHE  16  
AHE  C3    C3    C  0  1  N  N  N  52.988  27.278   1.506   1.122  -0.421  -6.086  C3    AHE  17  
AHE  O31   O31   O  0  1  N  N  N  52.253  26.369   1.165   1.758  -0.210  -7.250  O31   AHE  18  
AHE  O32   O32   O  0  1  N  N  N  52.605  28.552   1.343   0.164  -1.156  -6.046  O32   AHE  19  
AHE  C1    C1    C  0  1  N  N  N  47.943  22.908   2.537   0.753  -0.362   6.033  C1    AHE  20  
AHE  O11   O11   O  0  1  N  N  N  47.318  23.904   2.236  -0.416  -0.225   6.676  O11   AHE  21  
AHE  O12   O12   O  0  1  N  N  N  47.686  22.285   3.697   1.557  -1.181   6.410  O12   AHE  22  
AHE  HN11  1HN1  H  0  0  N  N  N  47.824  22.468  -0.049   2.938  -0.190   4.657  HN11  AHE  23  
AHE  HN12  2HN1  H  0  0  N  N  N  49.477  22.564  -0.422   2.686   1.214   3.894  HN12  AHE  24  
AHE  HA1   HA1   H  0  1  N  N  N  49.002  21.260   1.650   0.561   1.467   4.950  HA1   AHE  25  
AHE  HB11  1HB1  H  0  0  N  N  N  50.495  23.996   1.799   1.079  -1.144   3.457  HB11  AHE  26  
AHE  HB12  2HB1  H  0  0  N  N  N  50.491  22.961   3.131  -0.500  -0.342   3.629  HB12  AHE  27  
AHE  HG11  1HG1  H  0  0  N  N  N  51.359  20.978   1.574   0.389   1.658   2.465  HG11  AHE  28  
AHE  HG12  2HG1  H  0  0  N  N  N  51.391  22.036   0.260   1.968   0.857   2.293  HG12  AHE  29  
AHE  HN2   HN2   H  0  1  N  N  N  53.468  22.865  -0.093   1.016   1.480  -0.149  HN2   AHE  30  
AHE  HA2   HA2   H  0  1  N  N  N  55.379  22.954   2.303   0.159  -1.127  -1.185  HA2   AHE  31  
AHE  HB21  1HB2  H  0  0  N  N  N  55.998  23.040  -0.749  -1.372   1.455  -1.734  HB21  AHE  32  
AHE  HB22  2HB2  H  0  0  N  N  N  57.188  23.128   0.445  -1.676  -0.117  -2.511  HB22  AHE  33  
AHE  HD21  1HD2  H  0  0  N  N  N  58.026  21.380  -1.075  -3.933   1.571  -0.969  HD21  AHE  34  
AHE  HD22  2HD2  H  0  0  N  N  N  58.462  20.167   0.007  -4.237  -0.001  -1.745  HD22  AHE  35  
AHE  HE2   HE2   H  0  1  N  N  N  57.928  19.274  -2.087  -5.830   0.546  -0.191  HE2   AHE  36  
AHE  HN3   HN3   H  0  1  N  N  N  54.197  24.961   2.980   0.009  -0.743  -3.848  HN3   AHE  37  
AHE  HA31  1HA3  H  0  0  N  N  N  54.473  27.485   3.099   1.559   1.338  -4.962  HA31  AHE  38  
AHE  HA32  2HA3  H  0  0  N  N  N  55.165  27.485   1.559   2.632  -0.041  -4.627  HA32  AHE  39  
AHE  H31   H31   H  0  1  N  N  N  51.403  26.555   0.783   1.449  -0.646  -8.055  H31   AHE  40  
AHE  H11   H11   H  0  1  N  N  N  46.649  24.238   2.821  -0.616  -0.782   7.441  H11   AHE  41  
#   #
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
AHE  N1   CA1   SING  N  N   1  
AHE  N1   HN11  SING  N  N   2  
AHE  N1   HN12  SING  N  N   3  
AHE  CA1  CB1   SING  N  N   4  
AHE  CA1  C1    SING  N  N   5  
AHE  CA1  HA1   SING  N  N   6  
AHE  CB1  CG1   SING  N  N   7  
AHE  CB1  HB11  SING  N  N   8  
AHE  CB1  HB12  SING  N  N   9  
AHE  CG1  CD1   SING  N  N  10  
AHE  CG1  HG11  SING  N  N  11  
AHE  CG1  HG12  SING  N  N  12  
AHE  CD1  OE1   DOUB  N  N  13  
AHE  CD1  N2    SING  N  N  14  
AHE  N2   CA2   SING  N  N  15  
AHE  N2   HN2   SING  N  N  16  
AHE  CA2  CB2   SING  N  N  17  
AHE  CA2  C2    SING  N  N  18  
AHE  CA2  HA2   SING  N  N  19  
AHE  CB2  SG2   SING  N  N  20  
AHE  CB2  HB21  SING  N  N  21  
AHE  CB2  HB22  SING  N  N  22  
AHE  SG2  CD2   SING  N  N  23  
AHE  CD2  OE2   SING  N  N  24  
AHE  CD2  HD21  SING  N  N  25  
AHE  CD2  HD22  SING  N  N  26  
AHE  OE2  HE2   SING  N  N  27  
AHE  C2   O2    DOUB  N  N  28  
AHE  C2   N3    SING  N  N  29  
AHE  N3   CA3   SING  N  N  30  
AHE  N3   HN3   SING  N  N  31  
AHE  CA3  C3    SING  N  N  32  
AHE  CA3  HA31  SING  N  N  33  
AHE  CA3  HA32  SING  N  N  34  
AHE  C3   O31   SING  N  N  35  
AHE  C3   O32   DOUB  N  N  36  
AHE  O31  H31   SING  N  N  37  
AHE  C1   O11   SING  N  N  38  
AHE  C1   O12   DOUB  N  N  39  
AHE  O11  H11   SING  N  N  40  
#   #
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
AHE  SMILES            ACDLabs               10.04  "O=C(NC(C(=O)NCC(=O)O)CSCO)CCC(C(=O)O)N"  
AHE  SMILES_CANONICAL  CACTVS                3.341  "N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O"  
AHE  SMILES            CACTVS                3.341  "N[CH](CCC(=O)N[CH](CSCO)C(=O)NCC(O)=O)C(O)=O"  
AHE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N"  
AHE  SMILES            "OpenEye OEToolkits"  1.5.0  "C(CC(=O)NC(CSCO)C(=O)NCC(=O)O)C(C(=O)O)N"  
AHE  InChI             InChI                 1.03   "InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1"  
AHE  InChIKey          InChI                 1.03   PIUSLWSYOYFRFR-BQBZGAKWSA-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
AHE  "SYSTEMATIC NAME"  ACDLabs               10.04  "L-gamma-glutamyl-S-(hydroxymethyl)-L-cysteinylglycine"  
AHE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic 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
AHE  "Create component"   2002-08-27  RCSB  
AHE  "Modify descriptor"  2011-06-04  RCSB  
AHE  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AHE
_pdbx_chem_comp_synonyms.name        "S-HYDROXYMETHYL GLUTATHIONE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
