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 2011-06-04 _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 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" PSO InChI InChI 1.03 "InChI=1S/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 1.03 RGJSDHXSAKMPNM-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PSO "Create component" 1999-07-08 RCSB PSO "Modify descriptor" 2011-06-04 RCSB #