data_A0O
#

_chem_comp.id                                   A0O
_chem_comp.name                                 "7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H16 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-09-12
_chem_comp.pdbx_modified_date                   2020-02-07
_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                       244.286
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    A0O
_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       6AKR
_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
A0O  C10   C1   C  0  1  Y  N  N  -22.776   3.178   -9.085  -1.213   2.564  -0.553  C10   A0O   1  
A0O  C13   C2   C  0  1  N  N  N  -25.943  -1.782  -11.484   0.603  -3.148  -0.318  C13   A0O   2  
A0O  C15   C3   C  0  1  N  N  N  -24.113   3.144  -13.011   2.617   1.139   0.181  C15   A0O   3  
A0O  C17   C4   C  0  1  N  N  N  -25.304  -3.079  -11.864   0.690  -4.187  -1.407  C17   A0O   4  
A0O  O01   O1   O  0  1  N  N  N  -24.786   2.260  -12.109   1.549   0.358   0.404  O01   A0O   5  
A0O  O02   O2   O  0  1  N  N  N  -24.693   0.421   -7.622  -3.149  -0.354   0.393  O02   A0O   6  
A0O  O03   O3   O  0  1  N  N  N  -24.300   3.069  -14.212   3.731   0.698   0.404  O03   A0O   7  
A0O  C04   C5   C  0  1  Y  N  N  -24.719   1.343   -9.855  -0.800  -0.021   0.410  C04   A0O   8  
A0O  C05   C6   C  0  1  N  N  N  -25.776   0.396  -10.313  -0.597  -1.423   0.924  C05   A0O   9  
A0O  C06   C7   C  0  1  Y  N  N  -24.245   2.273  -10.769   0.293   0.799   0.173  C06   A0O  10  
A0O  C07   C8   C  0  1  Y  N  N  -23.275   3.182  -10.373   0.087   2.103  -0.312  C07   A0O  11  
A0O  C08   C9   C  0  1  Y  N  N  -24.224   1.329   -8.544  -2.079   0.449   0.162  C08   A0O  12  
A0O  C09   C10  C  0  1  N  N  N  -25.188  -0.685  -11.144  -0.446  -2.368  -0.239  C09   A0O  13  
A0O  C11   C11  C  0  1  Y  N  N  -23.246   2.253   -8.161  -2.277   1.744  -0.315  C11   A0O  14  
A0O  C12   C12  C  0  1  N  N  N  -22.776   4.148  -11.283   1.248   2.960  -0.558  C12   A0O  15  
A0O  C14   C13  C  0  1  N  N  N  -23.170   4.158  -12.516   2.484   2.455  -0.305  C14   A0O  16  
A0O  C16   C14  C  0  1  N  N  N  -27.404  -1.773  -11.184   1.723  -3.007   0.680  C16   A0O  17  
A0O  C18   C15  C  0  1  N  N  N  -24.276   0.440   -6.299  -4.441   0.191   0.117  C18   A0O  18  
A0O  H101  H1   H  0  0  N  N  N  -22.021   3.894   -8.796  -1.372   3.566  -0.921  H101  A0O  19  
A0O  H173  H3   H  0  0  N  N  N  -24.232  -2.919  -12.052   0.250  -5.120  -1.055  H173  A0O  20  
A0O  H172  H4   H  0  0  N  N  N  -25.428  -3.803  -11.045   0.149  -3.838  -2.286  H172  A0O  21  
A0O  H171  H5   H  0  0  N  N  N  -25.782  -3.470  -12.775   1.736  -4.354  -1.667  H171  A0O  22  
A0O  H052  H6   H  0  0  N  N  N  -26.520   0.946  -10.909   0.302  -1.457   1.539  H052  A0O  23  
A0O  H051  H7   H  0  0  N  N  N  -26.266  -0.050   -9.435  -1.458  -1.718   1.523  H051  A0O  24  
A0O  H2    H8   H  0  1  N  N  N  -24.165  -0.609  -11.482  -1.204  -2.403  -1.008  H2    A0O  25  
A0O  H111  H10  H  0  0  N  N  N  -22.859   2.247   -7.153  -3.280   2.101  -0.496  H111  A0O  26  
A0O  H121  H11  H  0  0  N  N  N  -22.060   4.882  -10.944   1.126   3.967  -0.931  H121  A0O  27  
A0O  H141  H12  H  0  0  N  N  N  -22.802   4.919  -13.188   3.362   3.061  -0.475  H141  A0O  28  
A0O  H162  H13  H  0  0  N  N  N  -27.719  -0.752  -10.923   1.487  -3.582   1.576  H162  A0O  29  
A0O  H163  H14  H  0  0  N  N  N  -27.962  -2.114  -12.069   2.649  -3.381   0.243  H163  A0O  30  
A0O  H161  H15  H  0  0  N  N  N  -27.609  -2.447  -10.339   1.844  -1.957   0.945  H161  A0O  31  
A0O  H182  H16  H  0  0  N  N  N  -24.775  -0.369   -5.745  -5.205  -0.553   0.345  H182  A0O  32  
A0O  H183  H17  H  0  0  N  N  N  -23.186   0.296   -6.256  -4.601   1.076   0.733  H183  A0O  33  
A0O  H181  H18  H  0  0  N  N  N  -24.536   1.408   -5.847  -4.502   0.464  -0.936  H181  A0O  34  
#   #
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
A0O  O03  C15   DOUB  N  N   1  
A0O  C15  C14   SING  N  N   2  
A0O  C15  O01   SING  N  N   3  
A0O  C14  C12   DOUB  N  N   4  
A0O  O01  C06   SING  N  N   5  
A0O  C17  C13   SING  N  N   6  
A0O  C13  C16   SING  N  N   7  
A0O  C13  C09   DOUB  N  N   8  
A0O  C12  C07   SING  N  N   9  
A0O  C09  C05   SING  N  N  10  
A0O  C06  C07   DOUB  Y  N  11  
A0O  C06  C04   SING  Y  N  12  
A0O  C07  C10   SING  Y  N  13  
A0O  C05  C04   SING  N  N  14  
A0O  C04  C08   DOUB  Y  N  15  
A0O  C10  C11   DOUB  Y  N  16  
A0O  C08  C11   SING  Y  N  17  
A0O  C08  O02   SING  N  N  18  
A0O  O02  C18   SING  N  N  19  
A0O  C10  H101  SING  N  N  20  
A0O  C17  H173  SING  N  N  21  
A0O  C17  H172  SING  N  N  22  
A0O  C17  H171  SING  N  N  23  
A0O  C05  H052  SING  N  N  24  
A0O  C05  H051  SING  N  N  25  
A0O  C09  H2    SING  N  N  26  
A0O  C11  H111  SING  N  N  27  
A0O  C12  H121  SING  N  N  28  
A0O  C14  H141  SING  N  N  29  
A0O  C16  H162  SING  N  N  30  
A0O  C16  H163  SING  N  N  31  
A0O  C16  H161  SING  N  N  32  
A0O  C18  H182  SING  N  N  33  
A0O  C18  H183  SING  N  N  34  
A0O  C18  H181  SING  N  N  35  
#   #
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
A0O  InChI             InChI                 1.03   "InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3"  
A0O  InChIKey          InChI                 1.03   MBRLOUHOWLUMFF-UHFFFAOYSA-N  
A0O  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc2C=CC(=O)Oc2c1CC=C(C)C"  
A0O  SMILES            CACTVS                3.385  "COc1ccc2C=CC(=O)Oc2c1CC=C(C)C"  
A0O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(=CCc1c(ccc2c1OC(=O)C=C2)OC)C"  
A0O  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(=CCc1c(ccc2c1OC(=O)C=C2)OC)C"  
#
_pdbx_chem_comp_identifier.comp_id          A0O
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "7-methoxy-8-(3-methylbut-2-enyl)chromen-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
A0O  "Create component"  2018-09-12  RCSB  
A0O  "Initial release"   2020-02-12  RCSB  
##
