data_HL0
#

_chem_comp.id                                   HL0
_chem_comp.name                                 "N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H25 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-decanoyl-L-homoserine lactone"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-02-15
_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                       255.353
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HL0
_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       3QP4
_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
HL0  N     N     N  0  1  N  N  N  21.095  13.774  48.169    3.150  -0.715   0.113  N     HL0   1  
HL0  C1    C1    C  0  1  N  N  N  17.119  11.537  57.237   -9.275  -0.082  -0.411  C1    HL0   2  
HL0  O1    O1    O  0  1  N  N  N  19.044  14.129  47.323    1.892   0.819   1.106  O1    HL0   3  
HL0  C2    C2    C  0  1  N  N  N  17.852  10.873  56.089   -7.993   0.548   0.137  C2    HL0   4  
HL0  O2    O2    O  0  1  N  N  N  22.602  10.789  46.997    5.778   0.277  -1.173  O2    HL0   5  
HL0  C3    C3    C  0  1  N  N  N  17.034  10.876  54.803   -6.784  -0.259  -0.341  C3    HL0   6  
HL0  O3    O3    O  0  1  N  N  N  20.636  10.894  48.237    4.669   2.082  -0.361  O3    HL0   7  
HL0  C4    C4    C  0  1  N  N  N  17.182  12.206  54.078   -5.501   0.370   0.207  C4    HL0   8  
HL0  C5    C5    C  0  1  N  N  N  17.929  12.060  52.762   -4.293  -0.436  -0.272  C5    HL0   9  
HL0  C6    C6    C  0  1  N  N  N  17.821  13.372  52.013   -3.010   0.193   0.276  C6    HL0  10  
HL0  C7    C7    C  0  1  N  N  N  18.775  13.457  50.831   -1.801  -0.613  -0.202  C7    HL0  11  
HL0  C8    C8    C  0  1  N  N  N  18.512  14.801  50.176   -0.519   0.016   0.346  C8    HL0  12  
HL0  C9    C9    C  0  1  N  N  N  19.664  15.285  49.324    0.690  -0.790  -0.133  C9    HL0  13  
HL0  C10   C10   C  0  1  N  N  N  19.895  14.347  48.174    1.953  -0.170   0.407  C10   HL0  14  
HL0  C11   C11   C  0  1  N  N  S  21.468  12.877  47.107    4.378  -0.113   0.638  C11   HL0  15  
HL0  C12   C12   C  0  1  N  N  N  22.896  13.105  46.638    5.508  -1.166   0.730  C12   HL0  16  
HL0  C13   C13   C  0  1  N  N  N  23.414  11.708  46.247    6.231  -0.989  -0.621  C13   HL0  17  
HL0  C14   C14   C  0  1  N  N  N  21.466  11.451  47.545    4.937   0.904  -0.339  C14   HL0  18  
HL0  HN    HN    H  0  1  N  N  N  21.742  13.967  48.907    3.198  -1.509  -0.442  HN    HL0  19  
HL0  H1    H1    H  0  1  N  N  N  17.748  11.510  58.139  -10.136   0.493  -0.070  H1    HL0  20  
HL0  H1A   H1A   H  0  1  N  N  N  16.899  12.582  56.975   -9.244  -0.078  -1.500  H1A   HL0  21  
HL0  H1B   H1B   H  0  1  N  N  N  16.178  11.001  57.430   -9.358  -1.108  -0.053  H1B   HL0  22  
HL0  H2    H2    H  0  1  N  N  N  18.789  11.420  55.909   -7.910   1.574  -0.221  H2    HL0  23  
HL0  H2A   H2A   H  0  1  N  N  N  18.065   9.830  56.366   -8.023   0.544   1.227  H2A   HL0  24  
HL0  H3    H3    H  0  1  N  N  N  17.390  10.067  54.148   -6.867  -1.285   0.017  H3    HL0  25  
HL0  H3A   H3A   H  0  1  N  N  N  15.974  10.717  55.050   -6.753  -0.255  -1.431  H3A   HL0  26  
HL0  H4    H4    H  0  1  N  N  N  16.179  12.606  53.870   -5.418   1.397  -0.151  H4    HL0  27  
HL0  H4A   H4A   H  0  1  N  N  N  17.742  12.898  54.725   -5.532   0.367   1.296  H4A   HL0  28  
HL0  H5    H5    H  0  1  N  N  N  18.986  11.824  52.955   -4.375  -1.462   0.086  H5    HL0  29  
HL0  H5A   H5A   H  0  1  N  N  N  17.484  11.250  52.166   -4.262  -0.433  -1.361  H5A   HL0  30  
HL0  H6    H6    H  0  1  N  N  N  16.792  13.472  51.636   -2.927   1.220  -0.082  H6    HL0  31  
HL0  H6A   H6A   H  0  1  N  N  N  18.059  14.189  52.710   -3.041   0.190   1.366  H6A   HL0  32  
HL0  H7    H7    H  0  1  N  N  N  19.819  13.389  51.170   -1.884  -1.639   0.156  H7    HL0  33  
HL0  H7A   H7A   H  0  1  N  N  N  18.588  12.637  50.122   -1.771  -0.610  -1.292  H7A   HL0  34  
HL0  H8    H8    H  0  1  N  N  N  17.625  14.703  49.532   -0.436   1.043  -0.012  H8    HL0  35  
HL0  H8A   H8A   H  0  1  N  N  N  18.336  15.542  50.970   -0.549   0.013   1.435  H8A   HL0  36  
HL0  H9    H9    H  0  1  N  N  N  19.428  16.285  48.932    0.607  -1.816   0.225  H9    HL0  37  
HL0  H9A   H9A   H  0  1  N  N  N  20.574  15.332  49.940    0.721  -0.787  -1.222  H9A   HL0  38  
HL0  H11   H11   H  0  1  N  N  N  20.728  13.076  46.318    4.196   0.344   1.611  H11   HL0  39  
HL0  H12   H12   H  0  1  N  N  N  22.924  13.791  45.778    6.179  -0.943   1.560  H12   HL0  40  
HL0  H12A  H12A  H  0  0  N  N  N  23.509  13.543  47.440    5.096  -2.170   0.821  H12A  HL0  41  
HL0  H13   H13   H  0  1  N  N  N  24.478  11.595  46.504    5.968  -1.805  -1.294  H13   HL0  42  
HL0  H13A  H13A  H  0  0  N  N  N  23.308  11.536  45.166    7.310  -0.965  -0.467  H13A  HL0  43  
#   #
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
HL0  N    C10   SING  N  N   1  
HL0  N    C11   SING  N  N   2  
HL0  C1   C2    SING  N  N   3  
HL0  O1   C10   DOUB  N  N   4  
HL0  C2   C3    SING  N  N   5  
HL0  O2   C13   SING  N  N   6  
HL0  O2   C14   SING  N  N   7  
HL0  C3   C4    SING  N  N   8  
HL0  O3   C14   DOUB  N  N   9  
HL0  C4   C5    SING  N  N  10  
HL0  C5   C6    SING  N  N  11  
HL0  C6   C7    SING  N  N  12  
HL0  C7   C8    SING  N  N  13  
HL0  C8   C9    SING  N  N  14  
HL0  C9   C10   SING  N  N  15  
HL0  C11  C12   SING  N  N  16  
HL0  C11  C14   SING  N  N  17  
HL0  C12  C13   SING  N  N  18  
HL0  N    HN    SING  N  N  19  
HL0  C1   H1    SING  N  N  20  
HL0  C1   H1A   SING  N  N  21  
HL0  C1   H1B   SING  N  N  22  
HL0  C2   H2    SING  N  N  23  
HL0  C2   H2A   SING  N  N  24  
HL0  C3   H3    SING  N  N  25  
HL0  C3   H3A   SING  N  N  26  
HL0  C4   H4    SING  N  N  27  
HL0  C4   H4A   SING  N  N  28  
HL0  C5   H5    SING  N  N  29  
HL0  C5   H5A   SING  N  N  30  
HL0  C6   H6    SING  N  N  31  
HL0  C6   H6A   SING  N  N  32  
HL0  C7   H7    SING  N  N  33  
HL0  C7   H7A   SING  N  N  34  
HL0  C8   H8    SING  N  N  35  
HL0  C8   H8A   SING  N  N  36  
HL0  C9   H9    SING  N  N  37  
HL0  C9   H9A   SING  N  N  38  
HL0  C11  H11   SING  N  N  39  
HL0  C12  H12   SING  N  N  40  
HL0  C12  H12A  SING  N  N  41  
HL0  C13  H13   SING  N  N  42  
HL0  C13  H13A  SING  N  N  43  
#   #
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
HL0  SMILES            ACDLabs               12.01  "O=C1OCCC1NC(=O)CCCCCCCCC"  
HL0  SMILES_CANONICAL  CACTVS                3.370  "CCCCCCCCCC(=O)N[C@H]1CCOC1=O"  
HL0  SMILES            CACTVS                3.370  "CCCCCCCCCC(=O)N[CH]1CCOC1=O"  
HL0  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CCCCCCCCCC(=O)N[C@H]1CCOC1=O"  
HL0  SMILES            "OpenEye OEToolkits"  1.7.0  "CCCCCCCCCC(=O)NC1CCOC1=O"  
HL0  InChI             InChI                 1.03   "InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1"  
HL0  InChIKey          InChI                 1.03   TZWZKDULKILUPV-LBPRGKRZSA-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
HL0  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide"  
HL0  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "N-[(3S)-2-oxooxolan-3-yl]decanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HL0  "Create component"   2011-02-15  RCSB  
HL0  "Modify descriptor"  2011-06-04  RCSB  
HL0  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HL0
_pdbx_chem_comp_synonyms.name        "N-decanoyl-L-homoserine lactone"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
