data_1W3
#

_chem_comp.id                                   1W3
_chem_comp.name                                 "7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-4-methyl-2H-chromen-2-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H18 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl-2H-chromen-2-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-06-26
_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                       322.355
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1W3
_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       4KY2
_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
1W3  CAC  CAC  C  0  1  N  N  N  -1.406   0.732   -3.710   1.550   2.515  -0.009  CAC  1W3   1  
1W3  CAR  CAR  C  0  1  N  N  N  -0.452   0.027   -2.994   1.959   1.064  -0.011  CAR  1W3   2  
1W3  CAX  CAX  C  0  1  Y  N  N  -0.550  -0.018   -1.626   3.328   0.691  -0.023  CAX  1W3   3  
1W3  CAJ  CAJ  C  0  1  Y  N  N  -1.575   0.678   -1.014   4.329   1.656   0.158  CAJ  1W3   4  
1W3  CAI  CAI  C  0  1  Y  N  N  -1.695   0.646    0.368   5.640   1.279   0.178  CAI  1W3   5  
1W3  CAQ  CAQ  C  0  1  Y  N  N  -0.784  -0.086    1.125   5.994  -0.058   0.007  CAQ  1W3   6  
1W3  OAE  OAE  O  0  1  N  N  N  -0.888  -0.127    2.489   7.302  -0.419   0.045  OAE  1W3   7  
1W3  CAM  CAM  C  0  1  Y  N  N   0.243  -0.781    0.496   5.020  -1.022  -0.200  CAM  1W3   8  
1W3  CAW  CAW  C  0  1  Y  N  N   0.359  -0.744   -0.890   3.684  -0.656  -0.232  CAW  1W3   9  
1W3  OAN  OAN  O  0  1  N  N  N   1.358  -1.418   -1.525   2.729  -1.583  -0.486  OAN  1W3  10  
1W3  CAV  CAV  C  0  1  N  N  N   1.502  -1.399   -2.883   1.503  -1.337   0.027  CAV  1W3  11  
1W3  OAD  OAD  O  0  1  N  N  N   2.397  -2.032   -3.440   0.828  -2.234   0.498  OAD  1W3  12  
1W3  CAU  CAU  C  0  1  N  N  N   0.553  -0.701   -3.596   1.009   0.052   0.005  CAU  1W3  13  
1W3  CAH  CAH  C  0  1  N  N  N   0.664  -0.720   -4.976  -0.430   0.354  -0.006  CAH  1W3  14  
1W3  CAG  CAG  C  0  1  N  N  N  -0.317   0.075   -5.878  -1.327  -0.649   0.010  CAG  1W3  15  
1W3  CAS  CAS  C  0  1  Y  N  N  -0.195   0.077   -7.281  -2.768  -0.347  -0.001  CAS  1W3  16  
1W3  CAK  CAK  C  0  1  Y  N  N  -0.448   1.253   -8.021  -3.703  -1.387   0.015  CAK  1W3  17  
1W3  CAO  CAO  C  0  1  Y  N  N  -0.330   1.300   -9.424  -5.050  -1.100   0.005  CAO  1W3  18  
1W3  CAA  CAA  C  0  1  N  N  N  -0.564   2.537  -10.144  -6.058  -2.220   0.023  CAA  1W3  19  
1W3  CAT  CAT  C  0  1  Y  N  N   0.048   0.104  -10.063  -5.481   0.220  -0.021  CAT  1W3  20  
1W3  OAF  OAF  O  0  1  N  N  N   0.173   0.109  -11.383  -6.811   0.498  -0.031  OAF  1W3  21  
1W3  CAP  CAP  C  0  1  Y  N  N   0.269  -1.097   -9.349  -4.557   1.257  -0.037  CAP  1W3  22  
1W3  CAB  CAB  C  0  1  N  N  N   0.626  -2.295  -10.017  -5.031   2.687  -0.064  CAB  1W3  23  
1W3  CAL  CAL  C  0  1  Y  N  N   0.142  -1.076   -7.970  -3.207   0.980  -0.021  CAL  1W3  24  
1W3  H1   H1   H  0  1  N  N  N  -2.096   1.229   -3.012   1.442   2.863  -1.036  H1   1W3  25  
1W3  H2   H2   H  0  1  N  N  N  -0.910   1.489   -4.336   0.600   2.623   0.513  H2   1W3  26  
1W3  H3   H3   H  0  1  N  N  N  -1.970   0.038   -4.351   2.313   3.107   0.497  H3   1W3  27  
1W3  H4   H4   H  0  1  N  N  N  -2.278   1.243   -1.608   4.063   2.695   0.280  H4   1W3  28  
1W3  H5   H5   H  0  1  N  N  N  -2.493   1.187    0.855   6.410   2.023   0.327  H5   1W3  29  
1W3  H6   H6   H  0  1  N  N  N  -0.192  -0.667    2.844   7.621  -0.651   0.928  H6   1W3  30  
1W3  H7   H7   H  0  1  N  N  N   0.950  -1.349    1.083   5.302  -2.055  -0.337  H7   1W3  31  
1W3  H8   H8   H  0  1  N  N  N   1.451  -1.301   -5.435  -0.767   1.380  -0.026  H8   1W3  32  
1W3  H9   H9   H  0  1  N  N  N  -1.114   0.641   -5.418  -0.990  -1.675   0.030  H9   1W3  33  
1W3  H10  H10  H  0  1  N  N  N  -0.742   2.148   -7.493  -3.369  -2.414   0.035  H10  1W3  34  
1W3  H11  H11  H  0  1  N  N  N  -1.625   2.601  -10.429  -6.305  -2.470   1.055  H11  1W3  35  
1W3  H12  H12  H  0  1  N  N  N  -0.305   3.390   -9.500  -6.961  -1.905  -0.500  H12  1W3  36  
1W3  H13  H13  H  0  1  N  N  N   0.061   2.558  -11.049  -5.638  -3.095  -0.473  H13  1W3  37  
1W3  H14  H14  H  0  1  N  N  N   0.431  -0.756  -11.680  -7.199   0.595   0.849  H14  1W3  38  
1W3  H15  H15  H  0  1  N  N  N   1.721  -2.359  -10.096  -5.149   3.050   0.957  H15  1W3  39  
1W3  H16  H16  H  0  1  N  N  N   0.249  -3.158   -9.449  -4.299   3.303  -0.587  H16  1W3  40  
1W3  H17  H17  H  0  1  N  N  N   0.185  -2.298  -11.025  -5.989   2.743  -0.582  H17  1W3  41  
1W3  H18  H18  H  0  1  N  N  N   0.311  -1.987   -7.415  -2.489   1.787  -0.034  H18  1W3  42  
#   #
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
1W3  OAF  CAT  SING  N  N   1  
1W3  CAA  CAO  SING  N  N   2  
1W3  CAT  CAO  DOUB  Y  N   3  
1W3  CAT  CAP  SING  Y  N   4  
1W3  CAB  CAP  SING  N  N   5  
1W3  CAO  CAK  SING  Y  N   6  
1W3  CAP  CAL  DOUB  Y  N   7  
1W3  CAK  CAS  DOUB  Y  N   8  
1W3  CAL  CAS  SING  Y  N   9  
1W3  CAS  CAG  SING  N  N  10  
1W3  CAG  CAH  DOUB  N  E  11  
1W3  CAH  CAU  SING  N  N  12  
1W3  CAC  CAR  SING  N  N  13  
1W3  CAU  CAR  DOUB  N  N  14  
1W3  CAU  CAV  SING  N  N  15  
1W3  OAD  CAV  DOUB  N  N  16  
1W3  CAR  CAX  SING  N  N  17  
1W3  CAV  OAN  SING  N  N  18  
1W3  CAX  CAJ  DOUB  Y  N  19  
1W3  CAX  CAW  SING  Y  N  20  
1W3  OAN  CAW  SING  N  N  21  
1W3  CAJ  CAI  SING  Y  N  22  
1W3  CAW  CAM  DOUB  Y  N  23  
1W3  CAI  CAQ  DOUB  Y  N  24  
1W3  CAM  CAQ  SING  Y  N  25  
1W3  CAQ  OAE  SING  N  N  26  
1W3  CAC  H1   SING  N  N  27  
1W3  CAC  H2   SING  N  N  28  
1W3  CAC  H3   SING  N  N  29  
1W3  CAJ  H4   SING  N  N  30  
1W3  CAI  H5   SING  N  N  31  
1W3  OAE  H6   SING  N  N  32  
1W3  CAM  H7   SING  N  N  33  
1W3  CAH  H8   SING  N  N  34  
1W3  CAG  H9   SING  N  N  35  
1W3  CAK  H10  SING  N  N  36  
1W3  CAA  H11  SING  N  N  37  
1W3  CAA  H12  SING  N  N  38  
1W3  CAA  H13  SING  N  N  39  
1W3  OAF  H14  SING  N  N  40  
1W3  CAB  H15  SING  N  N  41  
1W3  CAB  H16  SING  N  N  42  
1W3  CAB  H17  SING  N  N  43  
1W3  CAL  H18  SING  N  N  44  
#   #
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
1W3  SMILES            ACDLabs               12.01  "O=C2Oc1cc(O)ccc1C(=C2\C=C\c3cc(c(O)c(c3)C)C)C"  
1W3  InChI             InChI                 1.03   "InChI=1S/C20H18O4/c1-11-8-14(9-12(2)19(11)22)4-6-17-13(3)16-7-5-15(21)10-18(16)24-20(17)23/h4-10,21-22H,1-3H3/b6-4+"  
1W3  InChIKey          InChI                 1.03   YBZSRAYJXVITOB-GQCTYLIASA-N  
1W3  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(\C=C\C2=C(C)c3ccc(O)cc3OC2=O)cc(C)c1O"  
1W3  SMILES            CACTVS                3.385  "Cc1cc(C=CC2=C(C)c3ccc(O)cc3OC2=O)cc(C)c1O"  
1W3  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "Cc1cc(cc(c1O)C)/C=C/C2=C(c3ccc(cc3OC2=O)O)C"  
1W3  SMILES            "OpenEye OEToolkits"  1.7.6  "Cc1cc(cc(c1O)C)C=CC2=C(c3ccc(cc3OC2=O)O)C"  
#   #
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
1W3  "SYSTEMATIC NAME"  ACDLabs               12.01  "7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-4-methyl-2H-chromen-2-one"  
1W3  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "3-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]-4-methyl-7-oxidanyl-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
1W3  "Create component"  2013-06-26  RCSB  
1W3  "Initial release"   2013-08-28  RCSB  
1W3  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     1W3
_pdbx_chem_comp_synonyms.name        "(E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl-2H-chromen-2-one"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
