data_HL6
#

_chem_comp.id                                   HL6
_chem_comp.name                                 "N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H17 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-hexanoyl-L-homoserine lactone"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-02-15
_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                       199.247
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HL6
_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       3QP1
_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
HL6  N     N     N  0  1  N  N  N  21.123  13.704  48.230  -0.970   0.784  -0.245  N     HL6   1  
HL6  C1    C1    C  0  1  N  N  N  21.523  11.404  47.531  -2.785  -0.856  -0.158  C1    HL6   2  
HL6  O1    O1    O  0  1  N  N  N  20.718  10.818  48.237  -2.137  -1.857  -0.357  O1    HL6   3  
HL6  C2    C2    C  0  1  N  N  N  23.433  11.683  46.192  -4.582   0.593  -0.043  C2    HL6   4  
HL6  O2    O2    O  0  1  N  N  N  22.653  10.750  46.955  -4.095  -0.730  -0.400  O2    HL6   5  
HL6  C3    C3    C  0  1  N  N  N  22.946  13.061  46.673  -3.323   1.482   0.076  C3    HL6   6  
HL6  O3    O3    O  0  1  N  N  N  19.033  14.040  47.447   0.188  -0.458   1.182  O3    HL6   7  
HL6  C4    C4    C  0  1  N  N  S  21.508  12.844  47.128  -2.234   0.435   0.408  C4    HL6   8  
HL6  C5    C5    C  0  1  N  N  N  19.895  14.226  48.298   0.191   0.282   0.222  C5    HL6   9  
HL6  C6    C6    C  0  1  N  N  N  19.632  15.074  49.504   1.491   0.641  -0.450  C6    HL6  10  
HL6  C7    C7    C  0  1  N  N  N  18.440  14.559  50.280   2.647  -0.056   0.271  C7    HL6  11  
HL6  C8    C8    C  0  1  N  N  N  18.792  13.290  51.025   3.967   0.309  -0.411  C8    HL6  12  
HL6  C9    C9    C  0  1  N  N  N  17.940  13.220  52.280   5.123  -0.388   0.310  C9    HL6  13  
HL6  C10   C10   C  0  1  N  N  N  17.658  11.782  52.628   6.443  -0.024  -0.372  C10   HL6  14  
HL6  HN    HN    H  0  1  N  N  N  21.786  13.909  48.950  -0.968   1.373  -1.016  HN    HL6  15  
HL6  H2    H2    H  0  1  N  N  N  24.509  11.552  46.380  -5.243   0.973  -0.822  H2    HL6  16  
HL6  H2A   H2A   H  0  1  N  N  N  23.266  11.555  45.112  -5.106   0.556   0.912  H2A   HL6  17  
HL6  H3    H3    H  0  1  N  N  N  23.568  13.429  47.502  -3.109   1.983  -0.868  H3    HL6  18  
HL6  H3A   H3A   H  0  1  N  N  N  22.992  13.799  45.859  -3.431   2.204   0.885  H3A   HL6  19  
HL6  H4    H4    H  0  1  N  N  N  20.773  13.087  46.347  -2.096   0.352   1.486  H4    HL6  20  
HL6  H6    H6    H  0  1  N  N  N  20.518  15.054  50.155   1.464   0.318  -1.490  H6    HL6  21  
HL6  H6A   H6A   H  0  1  N  N  N  19.428  16.105  49.179   1.635   1.721  -0.408  H6A   HL6  22  
HL6  H7    H7    H  0  1  N  N  N  18.125  15.325  51.004   2.674   0.268   1.312  H7    HL6  23  
HL6  H7A   H7A   H  0  1  N  N  N  17.619  14.347  49.579   2.502  -1.135   0.230  H7A   HL6  24  
HL6  H8    H8    H  0  1  N  N  N  18.592  12.416  50.388   3.940  -0.015  -1.451  H8    HL6  25  
HL6  H8A   H8A   H  0  1  N  N  N  19.858  13.300  51.297   4.111   1.388  -0.369  H8A   HL6  26  
HL6  H9    H9    H  0  1  N  N  N  18.478  13.697  53.112   5.150  -0.065   1.351  H9    HL6  27  
HL6  H9A   H9A   H  0  1  N  N  N  16.990  13.745  52.105   4.978  -1.468   0.269  H9A   HL6  28  
HL6  H10   H10   H  0  1  N  N  N  17.041  11.739  53.537   6.416  -0.347  -1.412  H10   HL6  29  
HL6  H10A  H10A  H  0  0  N  N  N  17.120  11.302  51.797   6.587   1.056  -0.330  H10A  HL6  30  
HL6  H10B  H10B  H  0  0  N  N  N  18.607  11.255  52.804   7.266  -0.520   0.142  H10B  HL6  31  
#   #
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
HL6  N    C4    SING  N  N   1  
HL6  N    C5    SING  N  N   2  
HL6  C1   O1    DOUB  N  N   3  
HL6  C1   O2    SING  N  N   4  
HL6  C1   C4    SING  N  N   5  
HL6  C2   O2    SING  N  N   6  
HL6  C2   C3    SING  N  N   7  
HL6  C3   C4    SING  N  N   8  
HL6  O3   C5    DOUB  N  N   9  
HL6  C5   C6    SING  N  N  10  
HL6  C6   C7    SING  N  N  11  
HL6  C7   C8    SING  N  N  12  
HL6  C8   C9    SING  N  N  13  
HL6  C9   C10   SING  N  N  14  
HL6  N    HN    SING  N  N  15  
HL6  C2   H2    SING  N  N  16  
HL6  C2   H2A   SING  N  N  17  
HL6  C3   H3    SING  N  N  18  
HL6  C3   H3A   SING  N  N  19  
HL6  C4   H4    SING  N  N  20  
HL6  C6   H6    SING  N  N  21  
HL6  C6   H6A   SING  N  N  22  
HL6  C7   H7    SING  N  N  23  
HL6  C7   H7A   SING  N  N  24  
HL6  C8   H8    SING  N  N  25  
HL6  C8   H8A   SING  N  N  26  
HL6  C9   H9    SING  N  N  27  
HL6  C9   H9A   SING  N  N  28  
HL6  C10  H10   SING  N  N  29  
HL6  C10  H10A  SING  N  N  30  
HL6  C10  H10B  SING  N  N  31  
#   #
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
HL6  SMILES            ACDLabs               12.01  "O=C1OCCC1NC(=O)CCCCC"  
HL6  SMILES_CANONICAL  CACTVS                3.370  "CCCCCC(=O)N[C@H]1CCOC1=O"  
HL6  SMILES            CACTVS                3.370  "CCCCCC(=O)N[CH]1CCOC1=O"  
HL6  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CCCCCC(=O)N[C@H]1CCOC1=O"  
HL6  SMILES            "OpenEye OEToolkits"  1.7.0  "CCCCCC(=O)NC1CCOC1=O"  
HL6  InChI             InChI                 1.03   "InChI=1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)/t8-/m0/s1"  
HL6  InChIKey          InChI                 1.03   ZJFKKPDLNLCPNP-QMMMGPOBSA-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
HL6  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide"  
HL6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "N-[(3S)-2-oxooxolan-3-yl]hexanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HL6  "Create component"   2011-02-15  RCSB  
HL6  "Modify descriptor"  2011-06-04  RCSB  
HL6  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HL6
_pdbx_chem_comp_synonyms.name        "N-hexanoyl-L-homoserine lactone"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
