data_ECE
#

_chem_comp.id                                   ECE
_chem_comp.name                                 Caprolactone
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H10 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Oxepan-2-one; Epsilon-Caprolactone"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-10-06
_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                       114.142
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ECE
_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       4RG3
_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
ECE  C4   C4   C  0  1  N  N  N  13.116   1.757  21.681   1.573   0.473  -0.660  C4   ECE   1  
ECE  C5   C5   C  0  1  N  N  N  12.046   0.930  22.389   1.614  -0.724   0.250  C5   ECE   2  
ECE  C6   C6   C  0  1  N  N  N  12.293  -0.581  22.315   0.445  -1.625  -0.160  C6   ECE   3  
ECE  C2   C2   C  0  1  N  N  N  12.847   0.296  19.561  -0.383   1.152   0.779  C2   ECE   4  
ECE  C3   C3   C  0  1  N  N  N  13.819   0.955  20.560   0.837   1.672  -0.010  C3   ECE   5  
ECE  O7   O7   O  0  1  N  N  N  11.529  -1.177  21.202  -0.774  -1.229   0.377  O7   ECE   6  
ECE  C1   C1   C  0  1  N  N  N  12.276  -1.048  20.054  -1.137   0.068   0.114  C1   ECE   7  
ECE  O    O    O  0  1  N  N  N  12.495  -2.067  19.405  -2.048   0.317  -0.639  O    ECE   8  
ECE  H1   H1   H  0  1  N  N  N  13.869   2.071  22.419   2.594   0.771  -0.900  H1   ECE   9  
ECE  H2   H2   H  0  1  N  N  N  12.643   2.646  21.239   1.059   0.200  -1.582  H2   ECE  10  
ECE  H3   H3   H  0  1  N  N  N  12.020   1.227  23.448   2.557  -1.256   0.126  H3   ECE  11  
ECE  H4   H4   H  0  1  N  N  N  11.073   1.147  21.923   1.498  -0.409   1.287  H4   ECE  12  
ECE  H5   H5   H  0  1  N  N  N  11.977  -1.046  23.261   0.366  -1.621  -1.247  H5   ECE  13  
ECE  H6   H6   H  0  1  N  N  N  13.366  -0.765  22.157   0.656  -2.643   0.169  H6   ECE  14  
ECE  H7   H7   H  0  1  N  N  N  13.384   0.121  18.617  -0.037   0.788   1.746  H7   ECE  15  
ECE  H8   H8   H  0  1  N  N  N  12.009   0.986  19.384  -1.062   1.987   0.953  H8   ECE  16  
ECE  H9   H9   H  0  1  N  N  N  14.425   0.164  21.027   1.514   2.191   0.669  H9   ECE  17  
ECE  H10  H10  H  0  1  N  N  N  14.476   1.640  20.004   0.502   2.359  -0.787  H10  ECE  18  
#   #
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
ECE  O   C1   DOUB  N  N   1  
ECE  C2  C1   SING  N  N   2  
ECE  C2  C3   SING  N  N   3  
ECE  C1  O7   SING  N  N   4  
ECE  C3  C4   SING  N  N   5  
ECE  O7  C6   SING  N  N   6  
ECE  C4  C5   SING  N  N   7  
ECE  C6  C5   SING  N  N   8  
ECE  C4  H1   SING  N  N   9  
ECE  C4  H2   SING  N  N  10  
ECE  C5  H3   SING  N  N  11  
ECE  C5  H4   SING  N  N  12  
ECE  C6  H5   SING  N  N  13  
ECE  C6  H6   SING  N  N  14  
ECE  C2  H7   SING  N  N  15  
ECE  C2  H8   SING  N  N  16  
ECE  C3  H9   SING  N  N  17  
ECE  C3  H10  SING  N  N  18  
#   #
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
ECE  SMILES            ACDLabs               12.01  O=C1OCCCCC1  
ECE  InChI             InChI                 1.03   InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2  
ECE  InChIKey          InChI                 1.03   PAPBSGBWRJIAAV-UHFFFAOYSA-N  
ECE  SMILES_CANONICAL  CACTVS                3.385  O=C1CCCCCO1  
ECE  SMILES            CACTVS                3.385  O=C1CCCCCO1  
ECE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C1CCC(=O)OCC1"  
ECE  SMILES            "OpenEye OEToolkits"  1.7.6  "C1CCC(=O)OCC1"  
#   #
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
ECE  "SYSTEMATIC NAME"  ACDLabs               12.01  oxepan-2-one  
ECE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  oxepan-2-one  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ECE  "Create component"  2014-10-06  RCSB  
ECE  "Initial release"   2014-10-15  RCSB  
ECE  "Modify synonyms"   2020-06-05  PDBE  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  ECE  Oxepan-2-one          ?  ?  
2  ECE  Epsilon-Caprolactone  ?  ?  
##
