data_P6S # _chem_comp.id P6S _chem_comp.name "benzyl hydrogen carbonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-02 _chem_comp.pdbx_modified_date 2023-11-03 _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 152.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P6S _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 6PZU _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 P6S C21 C5 C 0 1 N N N N N N -9.629 6.414 -43.106 -0.531 -0.005 -0.821 C21 P6S 1 P6S C22 C6 C 0 1 Y N N N N N -8.217 6.902 -43.413 0.912 -0.002 -0.387 C22 P6S 2 P6S C24 C7 C 0 1 Y N N N N N -6.077 7.831 -42.727 2.896 1.199 0.207 C24 P6S 3 P6S C26 C8 C 0 1 Y N N N N N -6.434 7.327 -45.016 2.898 -1.196 0.217 C26 P6S 4 P6S C19 C19 C 0 1 N N N Y N Y -11.490 6.916 -41.640 -2.717 0.001 0.135 C19 P6S 5 P6S C23 C20 C 0 1 Y N N N N N -7.360 7.393 -42.423 1.572 1.196 -0.191 C23 P6S 6 P6S C25 C21 C 0 1 Y N N N N N -5.598 7.801 -44.018 3.559 0.003 0.409 C25 P6S 7 P6S C27 C22 C 0 1 Y N N N N N -7.716 6.884 -44.710 1.574 -1.198 -0.181 C27 P6S 8 P6S O20 O2 O 0 1 N N N N N N -10.162 7.067 -41.944 -1.389 0.002 0.350 O20 P6S 9 P6S O28 O3 O 0 1 N N N Y N Y -12.033 5.849 -41.869 -3.148 -0.007 -1.000 O28 P6S 10 P6S H7 H7 H 0 1 N N N N N N -9.603 5.329 -42.928 -0.731 0.881 -1.424 H7 P6S 11 P6S H8 H8 H 0 1 N N N N N N -10.278 6.628 -43.968 -0.731 -0.899 -1.412 H8 P6S 12 P6S H9 H9 H 0 1 N N N N N N -5.443 8.202 -41.936 3.413 2.135 0.357 H9 P6S 13 P6S H10 H10 H 0 1 N N N N N N -6.088 7.301 -46.039 3.415 -2.130 0.379 H10 P6S 14 P6S H20 H20 H 0 1 N N N N N N -7.703 7.433 -41.400 1.054 2.130 -0.349 H20 P6S 15 P6S H21 H21 H 0 1 N N N N N N -4.598 8.138 -44.246 4.594 0.005 0.720 H21 P6S 16 P6S H22 H22 H 0 1 N N N N N N -8.344 6.513 -45.507 1.057 -2.135 -0.330 H22 P6S 17 P6S OXT OXT O 0 1 N Y N Y N Y -12.216 7.942 -41.072 -3.567 0.007 1.178 OXT P6S 18 P6S HXT HXT H 0 1 N Y N Y N Y -13.110 7.655 -40.925 -4.512 0.006 0.973 HXT P6S 19 # 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 P6S C21 O20 SING N N 1 P6S C21 C22 SING N N 2 P6S C22 C27 DOUB Y N 3 P6S C22 C23 SING Y N 4 P6S C24 C25 SING Y N 5 P6S C24 C23 DOUB Y N 6 P6S C26 C27 SING Y N 7 P6S C26 C25 DOUB Y N 8 P6S C19 O20 SING N N 9 P6S C19 O28 DOUB N N 10 P6S C21 H7 SING N N 11 P6S C21 H8 SING N N 12 P6S C24 H9 SING N N 13 P6S C26 H10 SING N N 14 P6S C23 H20 SING N N 15 P6S C25 H21 SING N N 16 P6S C27 H22 SING N N 17 P6S C19 OXT SING N N 18 P6S OXT HXT SING N N 19 # 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 P6S SMILES ACDLabs 12.01 "C(OC(=O)O)c1ccccc1" P6S InChI InChI 1.03 "InChI=1S/C8H8O3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" P6S InChIKey InChI 1.03 NJAPCAIWQRPQPY-UHFFFAOYSA-N P6S SMILES_CANONICAL CACTVS 3.385 "OC(=O)OCc1ccccc1" P6S SMILES CACTVS 3.385 "OC(=O)OCc1ccccc1" P6S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)O" P6S SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=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 P6S "SYSTEMATIC NAME" ACDLabs 12.01 "benzyl hydrogen carbonate" P6S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) hydrogen carbonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P6S "Create component" 2019-08-02 RCSB P6S "Initial release" 2020-02-05 RCSB P6S "Modify backbone" 2023-11-03 PDBE #