data_PHQ # _chem_comp.id PHQ _chem_comp.name "benzyl chlorocarbonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 Cl O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-15 _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 BZO,CBZ _chem_comp.formula_weight 170.593 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PHQ _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 1QDU _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 PHQ C1 C1 C 0 1 N N N Y N Y 60.507 80.625 55.026 -2.268 -0.284 0.001 C1 PHQ 1 PHQ O1 O1 O 0 1 N N N Y N Y 61.691 80.415 55.366 -2.582 -1.456 -0.008 O1 PHQ 2 PHQ O2 O2 O 0 1 N N N N N N 59.874 79.798 54.082 -0.970 0.063 0.003 O2 PHQ 3 PHQ C2 C2 C 0 1 N N N N N N 60.663 78.718 53.534 0.001 -1.017 -0.006 C2 PHQ 4 PHQ C3 C3 C 0 1 Y N N N N N 59.856 77.875 52.568 1.393 -0.440 -0.003 C3 PHQ 5 PHQ C4 C4 C 0 1 Y N N N N N 59.055 78.460 51.535 2.033 -0.184 1.196 C4 PHQ 6 PHQ C5 C5 C 0 1 Y N N N N N 58.306 77.624 50.643 3.310 0.345 1.199 C5 PHQ 7 PHQ C6 C6 C 0 1 Y N N N N N 58.350 76.204 50.776 3.947 0.618 0.003 C6 PHQ 8 PHQ C7 C7 C 0 1 Y N N N N N 59.146 75.611 51.802 3.309 0.362 -1.195 C7 PHQ 9 PHQ C8 C8 C 0 1 Y N N N N N 59.893 76.446 52.691 2.033 -0.171 -1.199 C8 PHQ 10 PHQ CL1 CL1 CL 0 0 N Y N Y N Y 59.617 81.978 55.740 -3.495 0.943 0.004 CL1 PHQ 11 PHQ H21 H21 H 0 1 N N N N N N 61.524 79.144 52.998 -0.137 -1.637 0.879 H21 PHQ 12 PHQ H22 H22 H 0 1 N N N N N N 61.009 78.078 54.359 -0.139 -1.623 -0.901 H22 PHQ 13 PHQ H41 H41 H 0 1 N N N N N N 59.015 79.534 51.428 1.534 -0.398 2.130 H41 PHQ 14 PHQ H51 H51 H 0 1 N N N N N N 57.705 78.072 49.866 3.809 0.545 2.135 H51 PHQ 15 PHQ H61 H61 H 0 1 N N N N N N 57.782 75.579 50.102 4.945 1.032 0.006 H61 PHQ 16 PHQ H71 H71 H 0 1 N N N N N N 59.184 74.537 51.906 3.807 0.576 -2.129 H71 PHQ 17 PHQ H81 H81 H 0 1 N N N N N N 60.494 75.994 53.466 1.535 -0.375 -2.135 H81 PHQ 18 # 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 PHQ C1 O1 DOUB N N 1 PHQ C1 O2 SING N N 2 PHQ C1 CL1 SING N N 3 PHQ O2 C2 SING N N 4 PHQ C2 C3 SING N N 5 PHQ C2 H21 SING N N 6 PHQ C2 H22 SING N N 7 PHQ C3 C4 DOUB Y N 8 PHQ C3 C8 SING Y N 9 PHQ C4 C5 SING Y N 10 PHQ C4 H41 SING N N 11 PHQ C5 C6 DOUB Y N 12 PHQ C5 H51 SING N N 13 PHQ C6 C7 SING Y N 14 PHQ C6 H61 SING N N 15 PHQ C7 C8 DOUB Y N 16 PHQ C7 H71 SING N N 17 PHQ C8 H81 SING N N 18 # 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 PHQ SMILES ACDLabs 12.01 "ClC(=O)OCc1ccccc1" PHQ SMILES_CANONICAL CACTVS 3.370 "ClC(=O)OCc1ccccc1" PHQ SMILES CACTVS 3.370 "ClC(=O)OCc1ccccc1" PHQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC(=O)Cl" PHQ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC(=O)Cl" PHQ InChI InChI 1.03 "InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2" PHQ InChIKey InChI 1.03 HSDAJNMJOMSNEV-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 PHQ "SYSTEMATIC NAME" ACDLabs 12.01 "benzyl carbonochloridate" PHQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "phenylmethyl carbonochloridate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PHQ "Create component" 1999-07-15 RCSB PHQ "Modify descriptor" 2011-06-04 RCSB PHQ "Modify backbone" 2023-11-03 PDBE #