data_88L # _chem_comp.id 88L _chem_comp.name "(4-ethylphenyl) dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-17 _chem_comp.pdbx_modified_date 2017-07-07 _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 202.144 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 88L _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 5XJN _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 88L O01 O1 O 0 1 N N N -21.953 -1.958 -15.701 -2.081 -1.506 0.787 O01 88L 1 88L P02 P1 P 0 1 N N N -23.061 -2.102 -16.796 -2.295 -0.010 0.234 P02 88L 2 88L O03 O2 O 0 1 N N N -24.513 -2.014 -16.205 -3.843 0.202 -0.155 O03 88L 3 88L O04 O3 O 0 1 N N N -22.882 -1.044 -17.965 -1.911 0.963 1.281 O04 88L 4 88L O05 O4 O 0 1 N N N -22.838 -3.568 -17.378 -1.379 0.216 -1.071 O05 88L 5 88L C06 C1 C 0 1 Y N N -23.693 -4.225 -18.275 -0.043 0.165 -0.824 C06 88L 6 88L C07 C2 C 0 1 Y N N -23.962 -3.728 -19.543 0.645 1.320 -0.483 C07 88L 7 88L C08 C3 C 0 1 Y N N -24.801 -4.431 -20.394 2.001 1.264 -0.227 C08 88L 8 88L C09 C4 C 0 1 Y N N -25.353 -5.644 -19.992 2.673 0.059 -0.311 C09 88L 9 88L C10 C5 C 0 1 N N N -26.247 -6.410 -20.936 4.153 0.001 -0.031 C10 88L 10 88L C11 C6 C 0 1 N N N -25.419 -7.255 -21.887 4.380 -0.268 1.457 C11 88L 11 88L C12 C7 C 0 1 Y N N -25.068 -6.145 -18.732 1.989 -1.094 -0.650 C12 88L 12 88L C13 C8 C 0 1 Y N N -24.239 -5.436 -17.885 0.633 -1.044 -0.907 C13 88L 13 88L H1 H1 H 0 1 N N N -21.363 -1.252 -15.937 -2.313 -2.198 0.152 H1 88L 14 88L H2 H2 H 0 1 N N N -25.002 -1.342 -16.665 -4.454 0.081 0.585 H2 88L 15 88L H071 H3 H 0 0 N N N -23.519 -2.797 -19.865 0.121 2.262 -0.417 H071 88L 16 88L H081 H4 H 0 0 N N N -25.027 -4.036 -21.373 2.537 2.163 0.039 H081 88L 17 88L H101 H5 H 0 0 N N N -26.853 -5.699 -21.517 4.602 -0.800 -0.618 H101 88L 18 88L H102 H6 H 0 0 N N N -26.910 -7.066 -20.353 4.611 0.952 -0.303 H102 88L 19 88L H113 H7 H 0 0 N N N -26.087 -7.805 -22.566 3.931 0.533 2.044 H113 88L 20 88L H112 H8 H 0 0 N N N -24.756 -6.603 -22.474 3.922 -1.219 1.729 H112 88L 21 88L H111 H9 H 0 0 N N N -24.814 -7.970 -21.310 5.451 -0.310 1.660 H111 88L 22 88L H121 H10 H 0 0 N N N -25.492 -7.086 -18.414 2.516 -2.035 -0.715 H121 88L 23 88L H131 H11 H 0 0 N N N -24.014 -5.831 -16.906 0.098 -1.945 -1.169 H131 88L 24 # 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 88L C11 C10 SING N N 1 88L C10 C09 SING N N 2 88L C08 C09 DOUB Y N 3 88L C08 C07 SING Y N 4 88L C09 C12 SING Y N 5 88L C07 C06 DOUB Y N 6 88L C12 C13 DOUB Y N 7 88L C06 C13 SING Y N 8 88L C06 O05 SING N N 9 88L O04 P02 DOUB N N 10 88L O05 P02 SING N N 11 88L P02 O03 SING N N 12 88L P02 O01 SING N N 13 88L O01 H1 SING N N 14 88L O03 H2 SING N N 15 88L C07 H071 SING N N 16 88L C08 H081 SING N N 17 88L C10 H101 SING N N 18 88L C10 H102 SING N N 19 88L C11 H113 SING N N 20 88L C11 H112 SING N N 21 88L C11 H111 SING N N 22 88L C12 H121 SING N N 23 88L C13 H131 SING N N 24 # 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 88L InChI InChI 1.03 "InChI=1S/C8H11O4P/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)" 88L InChIKey InChI 1.03 CXYYVOJURSDSRL-UHFFFAOYSA-N 88L SMILES_CANONICAL CACTVS 3.385 "CCc1ccc(O[P](O)(O)=O)cc1" 88L SMILES CACTVS 3.385 "CCc1ccc(O[P](O)(O)=O)cc1" 88L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccc(cc1)OP(=O)(O)O" 88L SMILES "OpenEye OEToolkits" 2.0.6 "CCc1ccc(cc1)OP(=O)(O)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 88L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-ethylphenyl) dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 88L "Create component" 2017-05-17 RCSB 88L "Initial release" 2017-07-12 RCSB #