data_PSO
# 
_chem_comp.id                                    PSO 
_chem_comp.name                                  "4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        258.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PSO 
_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        204D 
_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 
PSO O1    O1    O 0 1 Y N N -1.010 0.197  -1.598 1.105  -0.107 -2.694 O1    PSO 1  
PSO C2    C2    C 0 1 Y N N -2.260 0.098  -1.493 0.250  -0.086 -3.728 C2    PSO 2  
PSO C3    C3    C 0 1 Y N N -2.986 -0.107 -0.173 -1.143 0.024  -3.538 C3    PSO 3  
PSO C4    C4    C 0 1 Y N N -2.140 0.046  1.048  -1.648 0.114  -2.281 C4    PSO 4  
PSO C5    C5    C 0 1 Y N N 0.086  0.456  1.839  -1.170 0.180  0.159  C5    PSO 5  
PSO C6    C6    C 0 1 Y N N 1.462  0.661  1.605  -0.256 0.157  1.202  C6    PSO 6  
PSO C7    C7    C 0 1 Y N N 1.944  0.633  0.344  1.124  0.043  0.940  C7    PSO 7  
PSO C8    C8    C 0 1 Y N N 1.097  0.273  -0.710 1.574  -0.045 -0.368 C8    PSO 8  
PSO C9    C9    C 0 1 Y N N -0.305 0.273  -0.540 0.671  -0.021 -1.416 C9    PSO 9  
PSO C10   C10   C 0 1 Y N N -0.793 0.289  0.761  -0.710 0.092  -1.154 C10   PSO 10 
PSO "C4'" "C4'" C 0 1 Y N N 2.598  0.371  2.539  -0.373 0.220  2.666  "C4'" PSO 11 
PSO "C5'" "C5'" C 0 1 Y N N 3.748  0.623  1.574  0.875  0.153  3.143  "C5'" PSO 12 
PSO "O6'" "O6'" O 0 1 Y N N 3.199  0.699  0.249  1.756  0.045  2.132  "O6'" PSO 13 
PSO O11   O11   O 0 1 N N N -2.924 0.171  -2.520 0.689  -0.166 -4.861 O11   PSO 14 
PSO C12   C12   C 0 1 N N N -2.339 -1.089 2.061  -3.132 0.234  -2.050 C12   PSO 15 
PSO C13   C13   C 0 1 N N N 2.588  1.161  3.855  -1.643 0.338  3.468  C13   PSO 16 
PSO O14   O14   O 0 1 N N N 2.165  2.503  3.760  -2.136 -0.968 3.773  O14   PSO 17 
PSO C15   C15   C 0 1 N N N 4.504  1.850  2.077  1.242  0.187  4.605  C15   PSO 18 
PSO C16   C16   C 0 1 N N N 1.725  -0.126 -2.020 3.050  -0.167 -0.649 C16   PSO 19 
PSO H3    H3    H 0 1 N N N -3.562 -1.007 -0.111 -1.806 0.039  -4.390 H3    PSO 20 
PSO H5    H5    H 0 1 N N N -0.403 0.420  2.799  -2.227 0.267  0.362  H5    PSO 21 
PSO H121  1H12  H 0 0 N N N -3.347 -1.498 1.980  -3.650 0.232  -3.008 H121  PSO 22 
PSO H122  2H12  H 0 0 N N N -1.645 -1.875 1.801  -3.475 -0.608 -1.449 H122  PSO 23 
PSO H123  3H12  H 0 0 N N N -2.159 -0.780 3.084  -3.344 1.165  -1.524 H123  PSO 24 
PSO H131  1H13  H 0 0 N N N 1.858  0.693  4.398  -1.440 0.874  4.394  H131  PSO 25 
PSO H132  2H13  H 0 0 N N N 3.499  1.048  4.440  -2.389 0.882  2.889  H132  PSO 26 
PSO H14   H14   H 0 1 N N N 1.313  2.528  3.315  -2.948 -0.848 4.285  H14   PSO 27 
PSO H151  1H15  H 0 0 N N N 3.782  2.639  2.210  2.324  0.111  4.710  H151  PSO 28 
PSO H152  2H15  H 0 0 N N N 4.967  1.651  3.038  0.899  1.123  5.044  H152  PSO 29 
PSO H153  3H15  H 0 0 N N N 5.245  2.206  1.387  0.767  -0.649 5.117  H153  PSO 30 
PSO H161  1H16  H 0 0 N N N 2.232  -1.064 -1.822 3.329  -1.220 -0.674 H161  PSO 31 
PSO H162  2H16  H 0 0 N N N 0.995  -0.324 -2.798 3.275  0.291  -1.612 H162  PSO 32 
PSO H163  3H16  H 0 0 N N N 2.471  0.597  -2.324 3.612  0.339  0.134  H163  PSO 33 
# 
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 
PSO O1    C2    SING Y N 1  
PSO O1    C9    SING Y N 2  
PSO C2    C3    SING Y N 3  
PSO C2    O11   DOUB N N 4  
PSO C3    C4    DOUB Y N 5  
PSO C3    H3    SING N N 6  
PSO C4    C10   SING Y N 7  
PSO C4    C12   SING N N 8  
PSO C5    C6    DOUB Y N 9  
PSO C5    C10   SING Y N 10 
PSO C5    H5    SING N N 11 
PSO C6    C7    SING Y N 12 
PSO C6    "C4'" SING Y N 13 
PSO C7    C8    DOUB Y N 14 
PSO C7    "O6'" SING Y N 15 
PSO C8    C9    SING Y N 16 
PSO C8    C16   SING N N 17 
PSO C9    C10   DOUB Y N 18 
PSO "C4'" "C5'" DOUB Y N 19 
PSO "C4'" C13   SING N N 20 
PSO "C5'" "O6'" SING Y N 21 
PSO "C5'" C15   SING N N 22 
PSO C12   H121  SING N N 23 
PSO C12   H122  SING N N 24 
PSO C12   H123  SING N N 25 
PSO C13   O14   SING N N 26 
PSO C13   H131  SING N N 27 
PSO C13   H132  SING N N 28 
PSO O14   H14   SING N N 29 
PSO C15   H151  SING N N 30 
PSO C15   H152  SING N N 31 
PSO C15   H153  SING N N 32 
PSO C16   H161  SING N N 33 
PSO C16   H162  SING N N 34 
PSO C16   H163  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 
PSO SMILES           ACDLabs              10.04 O=C3Oc2c(c1oc(c(c1cc2C(=C3)C)CO)C)C                                                          
PSO InChI            InChI                1.02b InChI=1/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3 
PSO InChIKey         InChI                1.02b RGJSDHXSAKMPNM-UHFFFAOYAO                                                                    
PSO SMILES_CANONICAL CACTVS               3.341 Cc1oc2c(C)c3OC(=O)C=C(C)c3cc2c1CO                                                            
PSO SMILES           CACTVS               3.341 Cc1oc2c(C)c3OC(=O)C=C(C)c3cc2c1CO                                                            
PSO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2c(cc3c1OC(=O)C=C3C)c(c(o2)C)CO                                                          
PSO SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2c(cc3c1OC(=O)C=C3C)c(c(o2)C)CO                                                          
# 
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 
PSO "SYSTEMATIC NAME" ACDLabs              10.04 3-(hydroxymethyl)-2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one 
PSO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(hydroxymethyl)-2,5,9-trimethyl-furo[3,2-g]chromen-7-one    
# 
