data_HMO
# 
_chem_comp.id                                    HMO 
_chem_comp.name                                  "4'-HYDROXY-7-METHOXYISOFLAVONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ISOFORMONONETIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        268.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HMO 
_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        1FP2 
_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 
HMO C1   C1   C 0 1 Y N N -19.285 6.924  14.489 -0.163 -0.147 4.163  C1   HMO 1  
HMO C2   C2   C 0 1 Y N N -18.664 5.823  15.163 1.142  0.108  3.750  C2   HMO 2  
HMO C3   C3   C 0 1 Y N N -17.909 5.973  16.384 1.422  0.303  2.427  C3   HMO 3  
HMO C4   C4   C 0 1 Y N N -17.789 7.301  16.929 0.392  0.246  1.488  C4   HMO 4  
HMO C5   C5   C 0 1 Y N N -18.415 8.473  16.305 -0.929 -0.006 1.895  C5   HMO 5  
HMO C6   C6   C 0 1 Y N N -19.155 8.273  15.100 -1.195 -0.210 3.242  C6   HMO 6  
HMO C7   C7   C 0 1 Y N N -16.983 7.486  18.154 0.648  0.444  0.049  C7   HMO 7  
HMO C8   C8   C 0 1 Y N N -16.876 8.916  18.650 -0.452 0.087  -0.864 C8   HMO 8  
HMO C9   C9   C 0 1 Y N N -17.539 9.942  17.964 -1.682 -0.145 -0.333 C9   HMO 9  
HMO O10  O10  O 0 1 Y N N -18.323 9.742  16.789 -1.918 -0.050 0.979  O10  HMO 10 
HMO C11  C11  C 0 1 Y N N -16.045 9.180  19.829 -0.223 -0.013 -2.326 C11  HMO 11 
HMO C12  C12  C 0 1 Y N N -16.285 8.519  21.099 -0.934 0.805  -3.202 C12  HMO 12 
HMO C13  C13  C 0 1 Y N N -15.472 8.778  22.213 -0.719 0.709  -4.562 C13  HMO 13 
HMO C14  C14  C 0 1 Y N N -14.321 9.773  22.063 0.202  -0.201 -5.057 C14  HMO 14 
HMO C15  C15  C 0 1 Y N N -14.085 10.420 20.830 0.912  -1.018 -4.187 C15  HMO 15 
HMO C16  C16  C 0 1 Y N N -14.895 10.163 19.720 0.706  -0.922 -2.827 C16  HMO 16 
HMO O17  O17  O 0 1 N N N -13.568 10.048 23.027 0.411  -0.294 -6.397 O17  HMO 17 
HMO O18  O18  O 0 1 N N N -16.419 6.466  18.701 1.711  0.877  -0.361 O18  HMO 18 
HMO O19  O19  O 0 1 N N N -19.966 6.719  13.273 -0.425 -0.341 5.481  O19  HMO 19 
HMO C20  C20  C 0 1 N N N -20.522 7.742  12.575 0.819  -0.223 6.171  C20  HMO 20 
HMO H2   H2   H 0 1 N N N -18.771 4.817  14.723 1.937  0.152  4.479  H2   HMO 21 
HMO H3   H3   H 0 1 N N N -17.441 5.106  16.881 2.435  0.500  2.110  H3   HMO 22 
HMO H6   H6   H 0 1 N N N -19.625 9.159  14.641 -2.204 -0.412 3.571  H6   HMO 23 
HMO H9   H9   H 0 1 N N N -17.438 10.962 18.370 -2.493 -0.415 -0.993 H9   HMO 24 
HMO H12  H12  H 0 1 N N N -17.110 7.797  21.221 -1.652 1.514  -2.817 H12  HMO 25 
HMO H13  H13  H 0 1 N N N -15.720 8.237  23.141 -1.270 1.343  -5.241 H13  HMO 26 
HMO H15  H15  H 0 1 N N N -13.253 11.138 20.732 1.629  -1.726 -4.576 H15  HMO 27 
HMO H16  H16  H 0 1 N N N -14.638 10.711 18.798 1.258  -1.558 -2.151 H16  HMO 28 
HMO H17  H17  H 0 1 N N N -12.852 10.666 22.933 1.119  0.327  -6.613 H17  HMO 29 
HMO H201 1H20 H 0 0 N N N -21.061 7.579  11.612 0.658  -0.373 7.239  H201 HMO 30 
HMO H202 2H20 H 0 0 N N N -21.211 8.285  13.262 1.513  -0.977 5.800  H202 HMO 31 
HMO H203 3H20 H 0 0 N N N -19.725 8.500  12.393 1.236  0.769  6.002  H203 HMO 32 
# 
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 
HMO C1  C2   DOUB Y N 1  
HMO C1  C6   SING Y N 2  
HMO C1  O19  SING N N 3  
HMO C2  C3   SING Y N 4  
HMO C2  H2   SING N N 5  
HMO C3  C4   DOUB Y N 6  
HMO C3  H3   SING N N 7  
HMO C4  C5   SING Y N 8  
HMO C4  C7   SING Y N 9  
HMO C5  C6   DOUB Y N 10 
HMO C5  O10  SING Y N 11 
HMO C6  H6   SING N N 12 
HMO C7  C8   SING Y N 13 
HMO C7  O18  DOUB N N 14 
HMO C8  C9   DOUB Y N 15 
HMO C8  C11  SING N N 16 
HMO C9  O10  SING Y N 17 
HMO C9  H9   SING N N 18 
HMO C11 C12  DOUB Y N 19 
HMO C11 C16  SING Y N 20 
HMO C12 C13  SING Y N 21 
HMO C12 H12  SING N N 22 
HMO C13 C14  DOUB Y N 23 
HMO C13 H13  SING N N 24 
HMO C14 C15  SING Y N 25 
HMO C14 O17  SING N N 26 
HMO C15 C16  DOUB Y N 27 
HMO C15 H15  SING N N 28 
HMO C16 H16  SING N N 29 
HMO O17 H17  SING N N 30 
HMO O19 C20  SING N N 31 
HMO C20 H201 SING N N 32 
HMO C20 H202 SING N N 33 
HMO C20 H203 SING N N 34 
# 
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 
HMO SMILES           ACDLabs              10.04 O=C1c3c(OC=C1c2ccc(O)cc2)cc(OC)cc3                                                         
HMO InChI            InChI                1.02b InChI=1/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3 
HMO InChIKey         InChI                1.02b LNIQZRIHAMVRJA-UHFFFAOYAJ                                                                  
HMO SMILES_CANONICAL CACTVS               3.341 COc1ccc2C(=O)C(=COc2c1)c3ccc(O)cc3                                                         
HMO SMILES           CACTVS               3.341 COc1ccc2C(=O)C(=COc2c1)c3ccc(O)cc3                                                         
HMO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc2c(c1)OC=C(C2=O)c3ccc(cc3)O                                                         
HMO SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc2c(c1)OC=C(C2=O)c3ccc(cc3)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 
HMO "SYSTEMATIC NAME" ACDLabs              10.04 3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one 
HMO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(4-hydroxyphenyl)-7-methoxy-chromen-4-one    
# 
