data_HE1 # _chem_comp.id HE1 _chem_comp.name "4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 O4 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-23 _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 260.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HE1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1C8V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 HE1 P1 P1 P 0 1 N N N 48.410 29.401 10.077 0.317 0.694 2.327 P1 HE1 1 HE1 O1 O1 O 0 1 N N N 49.436 30.517 10.196 -0.826 -0.261 2.978 O1 HE1 2 HE1 O2 O2 O 0 1 N N N 48.634 28.827 8.710 -0.573 1.987 1.909 O2 HE1 3 HE1 O3 O3 O 0 1 N N N 47.073 30.148 9.963 1.382 1.046 3.333 O3 HE1 4 HE1 C1 C1 C 0 1 N N N 48.496 28.238 11.343 0.711 -0.067 0.806 C1 HE1 5 HE1 C2 C2 C 0 1 N N N 48.549 28.845 12.753 1.766 -0.882 0.675 C2 HE1 6 HE1 C3 C3 C 0 1 N N N 48.975 28.283 15.184 2.193 -3.074 -0.433 C3 HE1 7 HE1 C4 C4 C 0 1 N N N 48.613 27.746 13.806 2.152 -1.559 -0.609 C4 HE1 8 HE1 S1 S1 S 0 1 N N N 49.020 26.874 16.309 2.661 -3.888 -1.988 S1 HE1 9 HE1 OH OH O 0 1 N N N 52.016 27.187 15.312 0.297 -5.830 -2.058 OH HE1 10 HE1 C5 C5 C 0 1 Y N N 51.788 23.566 14.823 2.612 -8.256 -0.624 C5 HE1 11 HE1 C6 C6 C 0 1 Y N N 52.283 24.881 14.859 1.449 -7.685 -1.139 C6 HE1 12 HE1 C7 C7 C 0 1 Y N N 51.476 25.928 15.303 1.452 -6.355 -1.559 C7 HE1 13 HE1 C8 C8 C 0 1 Y N N 50.144 25.641 15.723 2.618 -5.576 -1.470 C8 HE1 14 HE1 C9 C9 C 0 1 Y N N 49.655 24.329 15.686 3.781 -6.167 -0.948 C9 HE1 15 HE1 C10 C10 C 0 1 Y N N 50.478 23.291 15.238 3.779 -7.497 -0.528 C10 HE1 16 HE1 HO1 HO1 H 0 1 N N N 49.650 30.655 11.111 -1.344 -0.859 2.397 HO1 HE1 17 HE1 HO2 HO2 H 0 1 N N N 48.681 29.531 8.074 -0.893 2.587 2.616 HO2 HE1 18 HE1 H1 H1 H 0 1 N N N 48.511 27.173 11.162 0.079 0.124 -0.057 H1 HE1 19 HE1 H2 H2 H 0 1 N N N 48.542 29.903 12.968 2.398 -1.068 1.541 H2 HE1 20 HE1 H31 1H3 H 0 1 N N N 49.957 28.778 15.154 1.212 -3.456 -0.128 H31 HE1 21 HE1 H32 2H3 H 0 1 N N N 48.236 29.026 15.519 2.918 -3.360 0.337 H32 HE1 22 HE1 H41 1H4 H 0 1 N N N 47.626 27.263 13.867 1.451 -1.289 -1.409 H41 HE1 23 HE1 H42 2H4 H 0 1 N N N 49.397 27.036 13.505 3.139 -1.183 -0.906 H42 HE1 24 HE1 HO7 HO7 H 0 1 N N N 52.141 27.472 16.210 -0.086 -5.203 -1.425 HO7 HE1 25 HE1 H5 H5 H 0 1 N N N 52.421 22.763 14.474 2.610 -9.291 -0.296 H5 HE1 26 HE1 H6 H6 H 0 1 N N N 53.295 25.082 14.541 0.544 -8.283 -1.211 H6 HE1 27 HE1 H9 H9 H 0 1 N N N 48.644 24.119 16.003 4.701 -5.593 -0.865 H9 HE1 28 HE1 H10 H10 H 0 1 N N N 50.104 22.278 15.212 4.685 -7.942 -0.126 H10 HE1 29 # 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 HE1 P1 O1 SING N N 1 HE1 P1 O2 SING N N 2 HE1 P1 O3 DOUB N N 3 HE1 P1 C1 SING N N 4 HE1 O1 HO1 SING N N 5 HE1 O2 HO2 SING N N 6 HE1 C1 C2 DOUB N Z 7 HE1 C1 H1 SING N N 8 HE1 C2 C4 SING N N 9 HE1 C2 H2 SING N N 10 HE1 C3 C4 SING N N 11 HE1 C3 S1 SING N N 12 HE1 C3 H31 SING N N 13 HE1 C3 H32 SING N N 14 HE1 C4 H41 SING N N 15 HE1 C4 H42 SING N N 16 HE1 S1 C8 SING N N 17 HE1 OH C7 SING N N 18 HE1 OH HO7 SING N N 19 HE1 C5 C6 DOUB Y N 20 HE1 C5 C10 SING Y N 21 HE1 C5 H5 SING N N 22 HE1 C6 C7 SING Y N 23 HE1 C6 H6 SING N N 24 HE1 C7 C8 DOUB Y N 25 HE1 C8 C9 SING Y N 26 HE1 C9 C10 DOUB Y N 27 HE1 C9 H9 SING N N 28 HE1 C10 H10 SING N N 29 # 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 HE1 SMILES ACDLabs 10.04 "O=P(O)(O)/C=C/CCSc1ccccc1O" HE1 SMILES_CANONICAL CACTVS 3.341 "Oc1ccccc1SCC/C=C/[P](O)(O)=O" HE1 SMILES CACTVS 3.341 "Oc1ccccc1SCCC=C[P](O)(O)=O" HE1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)O)SCC\C=C\P(=O)(O)O" HE1 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)O)SCCC=CP(=O)(O)O" HE1 InChI InChI 1.03 "InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+" HE1 InChIKey InChI 1.03 GHNIEXOPSISMGX-XVNBXDOJSA-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 HE1 "SYSTEMATIC NAME" ACDLabs 10.04 "{(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl}phosphonic acid" HE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(E)-4-(2-hydroxyphenyl)sulfanylbut-1-enyl]phosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HE1 "Create component" 1999-07-23 EBI HE1 "Modify descriptor" 2011-06-04 RCSB #