data_X51
#

_chem_comp.id                                   X51
_chem_comp.name                                 "1-[(4-aminobutyl)amino]ethane-1,1-diol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H16 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-30
_chem_comp.pdbx_modified_date                   2021-01-29
_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                       148.203
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    X51
_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       7KUT
_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
X51  C01  C1   C  0  1  N  N  N  18.591  40.941  34.943   3.592   0.981  -0.029  C01  X51   1  
X51  C02  C2   C  0  1  N  N  N  19.707  40.014  34.433   2.421  -0.003  -0.008  C02  X51   2  
X51  C06  C3   C  0  1  N  N  N  22.155  40.251  34.533   0.005  -0.174  -0.007  C06  X51   3  
X51  C07  C4   C  0  1  N  N  N  23.348  40.066  35.477  -1.292   0.636  -0.026  C07  X51   4  
X51  C08  C5   C  0  1  N  N  N  24.684  40.154  34.734  -2.489  -0.317  -0.006  C08  X51   5  
X51  C09  C6   C  0  1  N  N  N  25.886  39.852  35.629  -3.787   0.493  -0.025  C09  X51   6  
X51  N05  N1   N  0  1  N  N  N  20.897  40.170  35.270   1.154   0.741  -0.026  N05  X51   7  
X51  N10  N2   N  0  1  N  N  N  27.119  40.055  34.886  -4.936  -0.423  -0.006  N10  X51   8  
X51  O03  O1   O  0  1  N  N  N  19.294  38.686  34.559   2.491  -0.851  -1.157  O03  X51   9  
X51  O04  O2   O  0  1  N  N  N  19.923  40.320  33.085   2.489  -0.800   1.176  O04  X51  10  
X51  H1   H1   H  0  1  N  N  N  18.393  40.728  36.004   3.539   1.589  -0.932  H1   X51  11  
X51  H2   H2   H  0  1  N  N  N  18.906  41.989  34.832   3.538   1.628   0.847  H2   X51  12  
X51  H3   H3   H  0  1  N  N  N  17.676  40.769  34.358   4.531   0.429  -0.016  H3   X51  13  
X51  H4   H4   H  0  1  N  N  N  22.176  39.463  33.766   0.041  -0.783   0.897  H4   X51  14  
X51  H5   H5   H  0  1  N  N  N  22.227  41.236  34.049   0.042  -0.822  -0.883  H5   X51  15  
X51  H6   H6   H  0  1  N  N  N  23.317  40.851  36.247  -1.329   1.283   0.850  H6   X51  16  
X51  H7   H7   H  0  1  N  N  N  23.272  39.079  35.956  -1.327   1.244  -0.929  H7   X51  17  
X51  H8   H8   H  0  1  N  N  N  24.673  39.430  33.906  -2.452  -0.965  -0.882  H8   X51  18  
X51  H9   H9   H  0  1  N  N  N  24.794  41.171  34.330  -2.454  -0.926   0.897  H9   X51  19  
X51  H10  H10  H  0  1  N  N  N  25.870  40.524  36.500  -3.823   1.140   0.851  H10  X51  20  
X51  H11  H11  H  0  1  N  N  N  25.833  38.808  35.970  -3.822   1.101  -0.928  H11  X51  21  
X51  H12  H12  H  0  1  N  N  N  20.794  41.009  35.804   1.109   1.395   0.741  H12  X51  22  
X51  H14  H14  H  0  1  N  N  N  27.901  39.856  35.476  -4.891  -1.042   0.789  H14  X51  23  
X51  H15  H15  H  0  1  N  N  N  27.135  39.444  34.094  -5.805   0.089  -0.018  H15  X51  24  
X51  H17  H17  H  0  1  N  N  N  19.149  38.485  35.476   1.778  -1.502  -1.209  H17  X51  25  
X51  H18  H18  H  0  1  N  N  N  20.204  41.224  33.006   3.300  -1.320   1.255  H18  X51  26  
#   #
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
X51  O04  C02  SING  N  N   1  
X51  C02  O03  SING  N  N   2  
X51  C02  C01  SING  N  N   3  
X51  C02  N05  SING  N  N   4  
X51  C06  N05  SING  N  N   5  
X51  C06  C07  SING  N  N   6  
X51  C08  C07  SING  N  N   7  
X51  C08  C09  SING  N  N   8  
X51  N10  C09  SING  N  N   9  
X51  C01  H1   SING  N  N  10  
X51  C01  H2   SING  N  N  11  
X51  C01  H3   SING  N  N  12  
X51  C06  H4   SING  N  N  13  
X51  C06  H5   SING  N  N  14  
X51  C07  H6   SING  N  N  15  
X51  C07  H7   SING  N  N  16  
X51  C08  H8   SING  N  N  17  
X51  C08  H9   SING  N  N  18  
X51  C09  H10  SING  N  N  19  
X51  C09  H11  SING  N  N  20  
X51  N05  H12  SING  N  N  21  
X51  N10  H14  SING  N  N  22  
X51  N10  H15  SING  N  N  23  
X51  O03  H17  SING  N  N  24  
X51  O04  H18  SING  N  N  25  
#   #
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
X51  SMILES            ACDLabs               12.01  "CC(O)(NCCCCN)O"  
X51  InChI             InChI                 1.03   "InChI=1S/C6H16N2O2/c1-6(9,10)8-5-3-2-4-7/h8-10H,2-5,7H2,1H3"  
X51  InChIKey          InChI                 1.03   SEXXKOJZDMIAOI-UHFFFAOYSA-N  
X51  SMILES_CANONICAL  CACTVS                3.385  "CC(O)(O)NCCCCN"  
X51  SMILES            CACTVS                3.385  "CC(O)(O)NCCCCN"  
X51  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(NCCCCN)(O)O"  
X51  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(NCCCCN)(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
X51  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-[(4-aminobutyl)amino]ethane-1,1-diol"  
X51  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-(4-azanylbutylamino)ethane-1,1-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
X51  "Create component"  2020-11-30  RCSB  
X51  "Initial release"   2021-02-03  RCSB  
##
