data_HTF
#

_chem_comp.id                                   HTF
_chem_comp.name                                 "N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H21 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-OCTANOYL-L-HOMOSERINE LACTONE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-09-14
_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                       227.300
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HTF
_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       2AVX
_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
HTF  C8   C8   C  0  1  N  N  N  -4.981  -7.697  -7.103   7.884   0.038   0.376  C8   HTF   1  
HTF  C7   C7   C  0  1  N  N  N  -3.687  -7.923  -6.318   6.583   0.472  -0.302  C7   HTF   2  
HTF  C6   C6   C  0  1  N  N  N  -2.697  -6.774  -6.527   5.399  -0.215   0.380  C6   HTF   3  
HTF  C5   C5   C  0  1  N  N  N  -1.348  -7.057  -5.845   4.098   0.219  -0.299  C5   HTF   4  
HTF  C4   C4   C  0  1  N  N  N  -1.338  -6.927  -4.306   2.913  -0.468   0.384  C4   HTF   5  
HTF  C3   C3   C  0  1  N  N  N  -1.638  -5.500  -3.796   1.612  -0.034  -0.295  C3   HTF   6  
HTF  C2   C2   C  0  1  N  N  N  -0.569  -4.911  -2.845   0.427  -0.722   0.387  C2   HTF   7  
HTF  C1   C1   C  0  1  N  N  N   0.758  -4.511  -3.500  -0.854  -0.294  -0.281  C1   HTF   8  
HTF  O1   O1   O  0  1  N  N  N   1.591  -3.860  -2.872  -0.823   0.483  -1.211  O1   HTF   9  
HTF  N    N    N  0  1  N  N  N   0.977  -4.937  -4.742  -2.035  -0.776   0.155  N    HTF  10  
HTF  CA   CA   C  0  1  N  N  S   2.200  -4.805  -5.542  -3.280  -0.361  -0.495  CA   HTF  11  
HTF  C    C    C  0  1  N  N  N   1.946  -4.320  -6.969  -3.814   0.905   0.146  C    HTF  12  
HTF  O    O    O  0  1  N  N  N   1.227  -3.359  -7.225  -3.156   1.855   0.498  O    HTF  13  
HTF  OD   OD   O  0  1  N  N  N   2.531  -5.104  -7.854  -5.151   0.783   0.258  OD   HTF  14  
HTF  CG   CG   C  0  1  N  N  N   3.310  -6.102  -7.223  -5.469  -0.621   0.499  CG   HTF  15  
HTF  CB   CB   C  0  1  N  N  N   2.804  -6.191  -5.784  -4.386  -1.414  -0.263  CB   HTF  16  
HTF  H81  1H8  H  0  1  N  N  N  -5.135  -8.531  -7.803   7.857   0.321   1.429  H81  HTF  17  
HTF  H82  2H8  H  0  1  N  N  N  -4.909  -6.755  -7.666   7.994  -1.043   0.293  H82  HTF  18  
HTF  H83  3H8  H  0  1  N  N  N  -5.829  -7.643  -6.405   8.728   0.528  -0.110  H83  HTF  19  
HTF  H72  2H7  H  0  1  N  N  N  -3.221  -8.852  -6.678   6.473   1.553  -0.219  H72  HTF  20  
HTF  H73  3H7  H  0  1  N  N  N  -3.929  -7.992  -5.247   6.610   0.189  -1.355  H73  HTF  21  
HTF  H62  2H6  H  0  1  N  N  N  -3.125  -5.864  -6.081   5.509  -1.296   0.297  H62  HTF  22  
HTF  H63  3H6  H  0  1  N  N  N  -2.528  -6.645  -7.606   5.371   0.068   1.432  H63  HTF  23  
HTF  H52  2H5  H  0  1  N  N  N  -0.651  -6.293  -6.220   3.988   1.300  -0.216  H52  HTF  24  
HTF  H53  3H5  H  0  1  N  N  N  -1.064  -8.091  -6.091   4.125  -0.064  -1.351  H53  HTF  25  
HTF  H42  2H4  H  0  1  N  N  N  -0.323  -7.182  -3.968   3.023  -1.550   0.301  H42  HTF  26  
HTF  H43  3H4  H  0  1  N  N  N  -2.108  -7.601  -3.903   2.886  -0.186   1.436  H43  HTF  27  
HTF  H32  2H3  H  0  1  N  N  N  -2.570  -5.566  -3.215   1.502   1.047  -0.212  H32  HTF  28  
HTF  H33  3H3  H  0  1  N  N  N  -1.707  -4.839  -4.672   1.639  -0.317  -1.347  H33  HTF  29  
HTF  H22  2H2  H  0  1  N  N  N  -0.325  -5.711  -2.131   0.537  -1.803   0.304  H22  HTF  30  
HTF  H23  3H2  H  0  1  N  N  N  -0.997  -4.006  -2.388   0.400  -0.439   1.440  H23  HTF  31  
HTF  HN   HN   H  0  1  N  N  N   0.213  -5.405  -5.185  -2.060  -1.398   0.899  HN   HTF  32  
HTF  HA   HA   H  0  1  N  N  N   2.828  -4.102  -4.975  -3.119  -0.208  -1.562  HA   HTF  33  
HTF  HG2  2HG  H  0  1  N  N  N   4.381  -5.853  -7.255  -6.458  -0.858   0.106  HG2  HTF  34  
HTF  HG3  3HG  H  0  1  N  N  N   3.190  -7.068  -7.736  -5.421  -0.842   1.565  HG3  HTF  35  
HTF  HB2  2HB  H  0  1  N  N  N   2.082  -7.007  -5.632  -4.774  -1.781  -1.213  HB2  HTF  36  
HTF  HB3  3HB  H  0  1  N  N  N   3.621  -6.407  -5.079  -4.012  -2.238   0.346  HB3  HTF  37  
#   #
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
HTF  C8  C7   SING  N  N   1  
HTF  C8  H81  SING  N  N   2  
HTF  C8  H82  SING  N  N   3  
HTF  C8  H83  SING  N  N   4  
HTF  C7  C6   SING  N  N   5  
HTF  C7  H72  SING  N  N   6  
HTF  C7  H73  SING  N  N   7  
HTF  C6  C5   SING  N  N   8  
HTF  C6  H62  SING  N  N   9  
HTF  C6  H63  SING  N  N  10  
HTF  C5  C4   SING  N  N  11  
HTF  C5  H52  SING  N  N  12  
HTF  C5  H53  SING  N  N  13  
HTF  C4  C3   SING  N  N  14  
HTF  C4  H42  SING  N  N  15  
HTF  C4  H43  SING  N  N  16  
HTF  C3  C2   SING  N  N  17  
HTF  C3  H32  SING  N  N  18  
HTF  C3  H33  SING  N  N  19  
HTF  C2  C1   SING  N  N  20  
HTF  C2  H22  SING  N  N  21  
HTF  C2  H23  SING  N  N  22  
HTF  C1  O1   DOUB  N  N  23  
HTF  C1  N    SING  N  N  24  
HTF  N   CA   SING  N  N  25  
HTF  N   HN   SING  N  N  26  
HTF  CA  C    SING  N  N  27  
HTF  CA  CB   SING  N  N  28  
HTF  CA  HA   SING  N  N  29  
HTF  C   O    DOUB  N  N  30  
HTF  C   OD   SING  N  N  31  
HTF  OD  CG   SING  N  N  32  
HTF  CG  CB   SING  N  N  33  
HTF  CG  HG2  SING  N  N  34  
HTF  CG  HG3  SING  N  N  35  
HTF  CB  HB2  SING  N  N  36  
HTF  CB  HB3  SING  N  N  37  
#   #
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
HTF  SMILES            ACDLabs               10.04  "O=C1OCCC1NC(=O)CCCCCCC"  
HTF  SMILES_CANONICAL  CACTVS                3.341  "CCCCCCCC(=O)N[C@H]1CCOC1=O"  
HTF  SMILES            CACTVS                3.341  "CCCCCCCC(=O)N[CH]1CCOC1=O"  
HTF  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCCCCCCC(=O)N[C@H]1CCOC1=O"  
HTF  SMILES            "OpenEye OEToolkits"  1.5.0  "CCCCCCCC(=O)NC1CCOC1=O"  
HTF  InChI             InChI                 1.03   "InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1"  
HTF  InChIKey          InChI                 1.03   JKEJEOJPJVRHMQ-JTQLQIEISA-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
HTF  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide"  
HTF  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "N-[(3S)-2-oxooxolan-3-yl]octanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HTF  "Create component"   2005-09-14  RCSB  
HTF  "Modify descriptor"  2011-06-04  RCSB  
HTF  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HTF
_pdbx_chem_comp_synonyms.name        "N-OCTANOYL-L-HOMOSERINE LACTONE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
