data_HLG
#

_chem_comp.id                                   HLG
_chem_comp.name                                 "N-{3-[(4-aminobutyl)amino]propyl}acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H21 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-11
_chem_comp.pdbx_modified_date                   2019-07-05
_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                       187.283
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HLG
_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       6E1X
_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
HLG  CAB  C1   C  0  1  N  N  N  -54.540   1.639  61.072   6.331   0.837  -0.028  CAB  HLG   1  
HLG  CAC  C2   C  0  1  N  N  N  -55.606   0.602  60.911   5.114  -0.052  -0.006  CAC  HLG   2  
HLG  OAA  O1   O  0  1  N  N  N  -56.303   0.570  59.905   5.244  -1.258   0.022  OAA  HLG   3  
HLG  NAD  N1   N  0  1  N  N  N  -55.789  -0.213  61.945   3.881   0.493  -0.017  NAD  HLG   4  
HLG  CAE  C3   C  0  1  N  N  N  -56.838  -1.195  62.040   2.698  -0.371   0.005  CAE  HLG   5  
HLG  CAF  C4   C  0  1  N  N  N  -57.625  -1.055  63.343   1.436   0.493  -0.013  CAF  HLG   6  
HLG  CAG  C5   C  0  1  N  N  N  -58.827  -1.944  63.385   0.200  -0.409   0.009  CAG  HLG   7  
HLG  NAH  N2   N  0  1  N  N  N  -59.682  -1.718  64.537  -1.012   0.420  -0.008  NAH  HLG   8  
HLG  CAI  C6   C  0  1  N  N  N  -60.822  -2.610  64.679  -2.221  -0.414   0.013  CAI  HLG   9  
HLG  CAJ  C7   C  0  1  N  N  N  -61.775  -2.189  65.815  -3.460   0.483  -0.006  CAJ  HLG  10  
HLG  CAK  C8   C  0  1  N  N  N  -61.257  -2.472  67.209  -4.720  -0.386   0.016  CAK  HLG  11  
HLG  CAL  C9   C  0  1  N  N  N  -62.378  -2.225  68.239  -5.959   0.511  -0.003  CAL  HLG  12  
HLG  NAM  N3   N  0  1  N  N  N  -61.877  -1.636  69.469  -7.168  -0.323   0.018  NAM  HLG  13  
HLG  H1   H1   H  0  1  N  N  N  -54.525   2.291  60.186   6.626   1.075   0.994  H1   HLG  14  
HLG  H2   H2   H  0  1  N  N  N  -54.748   2.243  61.968   7.148   0.320  -0.531  H2   HLG  15  
HLG  H3   H3   H  0  1  N  N  N  -53.563   1.146  61.181   6.098   1.758  -0.563  H3   HLG  16  
HLG  H4   H4   H  0  1  N  N  N  -55.152  -0.139  62.712   3.777   1.457  -0.039  H4   HLG  17  
HLG  H5   H5   H  0  1  N  N  N  -57.526  -1.065  61.192   2.707  -1.021  -0.870  H5   HLG  18  
HLG  H6   H6   H  0  1  N  N  N  -56.391  -2.199  61.999   2.709  -0.979   0.909  H6   HLG  19  
HLG  H7   H7   H  0  1  N  N  N  -56.965  -1.315  64.184   1.427   1.143   0.862  H7   HLG  20  
HLG  H8   H8   H  0  1  N  N  N  -57.955  -0.011  63.445   1.425   1.101  -0.918  H8   HLG  21  
HLG  H9   H9   H  0  1  N  N  N  -59.419  -1.771  62.474   0.208  -1.059  -0.866  H9   HLG  22  
HLG  H10  H10  H  0  1  N  N  N  -58.485  -2.989  63.406   0.211  -1.018   0.914  H10  HLG  23  
HLG  H11  H11  H  0  1  N  N  N  -59.118  -1.811  65.358  -1.013   1.077   0.758  H11  HLG  24  
HLG  H13  H13  H  0  1  N  N  N  -61.384  -2.615  63.733  -2.230  -1.064  -0.862  H13  HLG  25  
HLG  H14  H14  H  0  1  N  N  N  -60.450  -3.624  64.890  -2.227  -1.023   0.917  H14  HLG  26  
HLG  H15  H15  H  0  1  N  N  N  -61.955  -1.107  65.729  -3.452   1.133   0.869  H15  HLG  27  
HLG  H16  H16  H  0  1  N  N  N  -62.724  -2.730  65.685  -3.454   1.092  -0.911  H16  HLG  28  
HLG  H17  H17  H  0  1  N  N  N  -60.927  -3.520  67.271  -4.728  -1.036  -0.860  H17  HLG  29  
HLG  H18  H18  H  0  1  N  N  N  -60.408  -1.807  67.426  -4.725  -0.994   0.920  H18  HLG  30  
HLG  H19  H19  H  0  1  N  N  N  -63.120  -1.544  67.797  -5.950   1.161   0.872  H19  HLG  31  
HLG  H20  H20  H  0  1  N  N  N  -62.858  -3.186  68.477  -5.953   1.120  -0.908  H20  HLG  32  
HLG  H21  H21  H  0  1  N  N  N  -62.636  -1.494  70.105  -8.000   0.247   0.006  H21  HLG  33  
HLG  H22  H22  H  0  1  N  N  N  -61.206  -2.250  69.883  -7.167  -0.979  -0.749  H22  HLG  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
HLG  OAA  CAC  DOUB  N  N   1  
HLG  CAC  CAB  SING  N  N   2  
HLG  CAC  NAD  SING  N  N   3  
HLG  NAD  CAE  SING  N  N   4  
HLG  CAE  CAF  SING  N  N   5  
HLG  CAF  CAG  SING  N  N   6  
HLG  CAG  NAH  SING  N  N   7  
HLG  NAH  CAI  SING  N  N   8  
HLG  CAI  CAJ  SING  N  N   9  
HLG  CAJ  CAK  SING  N  N  10  
HLG  CAK  CAL  SING  N  N  11  
HLG  CAL  NAM  SING  N  N  12  
HLG  CAB  H1   SING  N  N  13  
HLG  CAB  H2   SING  N  N  14  
HLG  CAB  H3   SING  N  N  15  
HLG  NAD  H4   SING  N  N  16  
HLG  CAE  H5   SING  N  N  17  
HLG  CAE  H6   SING  N  N  18  
HLG  CAF  H7   SING  N  N  19  
HLG  CAF  H8   SING  N  N  20  
HLG  CAG  H9   SING  N  N  21  
HLG  CAG  H10  SING  N  N  22  
HLG  NAH  H11  SING  N  N  23  
HLG  CAI  H13  SING  N  N  24  
HLG  CAI  H14  SING  N  N  25  
HLG  CAJ  H15  SING  N  N  26  
HLG  CAJ  H16  SING  N  N  27  
HLG  CAK  H17  SING  N  N  28  
HLG  CAK  H18  SING  N  N  29  
HLG  CAL  H19  SING  N  N  30  
HLG  CAL  H20  SING  N  N  31  
HLG  NAM  H21  SING  N  N  32  
HLG  NAM  H22  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
HLG  SMILES            ACDLabs               12.01  "CC(NCCCNCCCCN)=O"  
HLG  InChI             InChI                 1.03   "InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)"  
HLG  InChIKey          InChI                 1.03   MQTAVJHICJWXBR-UHFFFAOYSA-N  
HLG  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)NCCCNCCCCN"  
HLG  SMILES            CACTVS                3.385  "CC(=O)NCCCNCCCCN"  
HLG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(=O)NCCCNCCCCN"  
HLG  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(=O)NCCCNCCCCN"  
#   #
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
HLG  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{3-[(4-aminobutyl)amino]propyl}acetamide"  
HLG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[3-(4-azanylbutylamino)propyl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HLG  "Create component"  2018-07-11  RCSB  
HLG  "Initial release"   2019-07-10  RCSB  
##
