data_GBL
#

_chem_comp.id                                   GBL
_chem_comp.name                                 GAMMA-BUTYROLACTONE
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "DIHYDROFURAN-2(3H)-ONE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-01-04
_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                       86.089
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GBL
_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       2CBI
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
GBL  CA    CA    C  0  1  N  N  N  57.348  -0.993  62.029   0.091   1.240  -0.016  CA    GBL   1  
GBL  C     C     C  0  1  N  N  N  57.993   0.334  61.792  -0.803   0.020   0.024  C     GBL   2  
GBL  O     O     O  0  1  N  N  N  57.424   1.403  61.983  -2.007   0.037  -0.078  O     GBL   3  
GBL  CB    CB    C  0  1  N  N  N  58.376  -1.965  61.419   1.527   0.682   0.095  CB    GBL   4  
GBL  CG    CG    C  0  1  N  N  N  59.666  -1.177  61.346   1.318  -0.818  -0.212  CG    GBL   5  
GBL  OD    OD    O  0  1  N  N  N  59.283   0.232  61.326  -0.060  -1.082   0.196  OD    GBL   6  
GBL  HAC1  1HAC  H  0  0  N  N  N  56.345  -1.079  61.586  -0.037   1.773  -0.958  HAC1  GBL   7  
GBL  HAC2  2HAC  H  0  0  N  N  N  57.183  -1.186  63.099  -0.127   1.898   0.826  HAC2  GBL   8  
GBL  HBC1  1HBC  H  0  0  N  N  N  58.061  -2.329  60.430   2.181   1.143  -0.645  HBC1  GBL   9  
GBL  HBC2  2HBC  H  0  0  N  N  N  58.495  -2.859  62.049   1.921   0.821   1.102  HBC2  GBL  10  
GBL  HGC1  1HGC  H  0  0  N  N  N  60.247  -1.445  60.452   1.447  -1.010  -1.277  HGC1  GBL  11  
GBL  HGC2  2HGC  H  0  0  N  N  N  60.300  -1.393  62.218   2.008  -1.426   0.372  HGC2  GBL  12  
#   #
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
GBL  CA  C     SING  N  N   1  
GBL  CA  CB    SING  N  N   2  
GBL  CA  HAC1  SING  N  N   3  
GBL  CA  HAC2  SING  N  N   4  
GBL  C   O     DOUB  N  N   5  
GBL  C   OD    SING  N  N   6  
GBL  CB  CG    SING  N  N   7  
GBL  CB  HBC1  SING  N  N   8  
GBL  CB  HBC2  SING  N  N   9  
GBL  CG  OD    SING  N  N  10  
GBL  CG  HGC1  SING  N  N  11  
GBL  CG  HGC2  SING  N  N  12  
#   #
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
GBL  SMILES            ACDLabs               10.04  O=C1OCCC1  
GBL  SMILES_CANONICAL  CACTVS                3.341  O=C1CCCO1  
GBL  SMILES            CACTVS                3.341  O=C1CCCO1  
GBL  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C1CC(=O)OC1"  
GBL  SMILES            "OpenEye OEToolkits"  1.5.0  "C1CC(=O)OC1"  
GBL  InChI             InChI                 1.03   InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2  
GBL  InChIKey          InChI                 1.03   YEJRWHAVMIAJKC-UHFFFAOYSA-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
GBL  "SYSTEMATIC NAME"  ACDLabs               10.04  "dihydrofuran-2(3H)-one"  
GBL  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  oxolan-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
GBL  "Create component"   2006-01-04  EBI   
GBL  "Modify descriptor"  2011-06-04  RCSB  
GBL  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     GBL
_pdbx_chem_comp_synonyms.name        "DIHYDROFURAN-2(3H)-ONE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
