data_KKN
#

_chem_comp.id                                   KKN
_chem_comp.name                                 "3-methyl-2H-furo[2,3-c]pyran-2-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Karrikin KAR1"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-04-08
_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                       150.131
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KKN
_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       4JYM
_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
KKN  O01  O01  O  0  1  N  N  N  88.879  -54.054  -28.390   2.729  -0.429   0.000  O01  KKN   1  
KKN  C02  C02  C  0  1  N  N  N  88.384  -53.032  -27.511   1.720  -1.311   0.000  C02  KKN   2  
KKN  C03  C03  C  0  1  N  N  N  87.151  -53.335  -26.703   0.438  -0.882   0.000  C03  KKN   3  
KKN  C04  C04  C  0  1  N  N  N  86.502  -54.587  -26.808   0.190   0.566   0.000  C04  KKN   4  
KKN  C05  C05  C  0  1  N  N  N  86.999  -55.618  -27.692   1.305   1.436  -0.001  C05  KKN   5  
KKN  C06  C06  C  0  1  N  N  N  88.209  -55.327  -28.487   2.541   0.896   0.000  C06  KKN   6  
KKN  C07  C07  C  0  1  N  N  N  85.357  -54.613  -25.932  -1.194   0.718  -0.000  C07  KKN   7  
KKN  C08  C08  C  0  1  N  N  N  85.342  -53.306  -25.284  -1.746  -0.557  -0.000  C08  KKN   8  
KKN  O09  O09  O  0  1  N  N  N  84.534  -52.907  -24.462  -2.943  -0.800  -0.000  O09  KKN   9  
KKN  O10  O10  O  0  1  N  N  N  86.487  -52.457  -25.761  -0.771  -1.485  -0.000  O10  KKN  10  
KKN  C11  C11  C  0  1  N  N  N  84.396  -55.741  -25.734  -1.950   2.022   0.000  C11  KKN  11  
KKN  H1   H1   H  0  1  N  N  N  88.881  -52.076  -27.432   1.932  -2.370  -0.000  H1   KKN  12  
KKN  H2   H2   H  0  1  N  N  N  86.500  -56.573  -27.769   1.170   2.507  -0.001  H2   KKN  13  
KKN  H3   H3   H  0  1  N  N  N  88.599  -56.082  -29.154   3.401   1.549   0.000  H3   KKN  14  
KKN  H5   H5   H  0  1  N  N  N  83.632  -55.448  -24.999  -2.132   2.336  -1.027  H5   KKN  15  
KKN  H6   H6   H  0  1  N  N  N  83.910  -55.981  -26.691  -2.902   1.889   0.514  H6   KKN  16  
KKN  H7   H7   H  0  1  N  N  N  84.939  -56.624  -25.366  -1.363   2.782   0.515  H7   KKN  17  
#   #
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
KKN  C06  O01  SING  N  N   1  
KKN  C06  C05  DOUB  N  N   2  
KKN  O01  C02  SING  N  N   3  
KKN  C05  C04  SING  N  N   4  
KKN  C02  C03  DOUB  N  N   5  
KKN  C04  C03  SING  N  N   6  
KKN  C04  C07  DOUB  N  N   7  
KKN  C03  O10  SING  N  N   8  
KKN  C07  C11  SING  N  N   9  
KKN  C07  C08  SING  N  N  10  
KKN  O10  C08  SING  N  N  11  
KKN  C08  O09  DOUB  N  N  12  
KKN  C02  H1   SING  N  N  13  
KKN  C05  H2   SING  N  N  14  
KKN  C06  H3   SING  N  N  15  
KKN  C11  H5   SING  N  N  16  
KKN  C11  H6   SING  N  N  17  
KKN  C11  H7   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
KKN  SMILES            ACDLabs               12.01  O=C2OC1=COC=CC1=C2C  
KKN  InChI             InChI                 1.03   "InChI=1S/C8H6O3/c1-5-6-2-3-10-4-7(6)11-8(5)9/h2-4H,1H3"  
KKN  InChIKey          InChI                 1.03   JUTMAMXOAOYKHT-UHFFFAOYSA-N  
KKN  SMILES_CANONICAL  CACTVS                3.370  CC1=C2C=COC=C2OC1=O  
KKN  SMILES            CACTVS                3.370  CC1=C2C=COC=C2OC1=O  
KKN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  CC1=C2C=COC=C2OC1=O  
KKN  SMILES            "OpenEye OEToolkits"  1.7.6  CC1=C2C=COC=C2OC1=O  
#   #
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
KKN  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-methyl-2H-furo[2,3-c]pyran-2-one"  
KKN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "3-methylfuro[2,3-c]pyran-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
KKN  "Create component"    2013-04-08  RCSB  
KKN  "Initial release"     2013-05-08  RCSB  
KKN  "Other modification"  2019-12-12  RCSB  
KKN  "Modify synonyms"     2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     KKN
_pdbx_chem_comp_synonyms.name        "Karrikin KAR1"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
