data_POT # _chem_comp.id POT _chem_comp.name "(1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 Cl O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(RP,SP)-O-(2S)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-20 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 262.670 _chem_comp.one_letter_code ? _chem_comp.three_letter_code POT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 POT P P P 0 1 N N S 10.464 27.323 21.427 5.228 0.688 2.811 P POT 1 POT C1 C1 C 0 1 N N N 9.031 28.236 21.118 3.541 1.179 2.528 C1 POT 2 POT O1 O1 O 0 1 N N N 11.736 28.018 20.818 6.030 1.627 3.662 O1 POT 3 POT O2 O2 O 0 1 N N N 10.598 27.046 23.027 5.150 -0.836 3.329 O2 POT 4 POT C2 C2 C 0 1 N N S 9.795 26.420 24.076 4.424 -1.116 4.526 C2 POT 5 POT C3 C3 C 0 1 N N N 10.726 25.747 25.084 4.496 -2.618 4.808 C3 POT 6 POT C4 C4 C 0 1 N N N 11.435 24.613 24.400 3.953 -3.449 3.653 C4 POT 7 POT C5 C5 C 0 1 N N N 8.950 27.402 24.881 5.036 -0.311 5.669 C5 POT 8 POT O3 O3 O 0 1 N N N 9.076 28.756 24.347 4.354 -0.602 6.885 O3 POT 9 POT C6 C6 C 0 1 Y N N 8.076 31.369 26.885 6.868 0.532 9.289 C6 POT 10 POT C7 C7 C 0 1 Y N N 7.050 32.085 26.162 6.560 -0.274 10.385 C7 POT 11 POT C8 C8 C 0 1 Y N N 6.688 31.691 24.827 5.511 -1.190 10.305 C8 POT 12 POT C9 C9 C 0 1 Y N N 7.354 30.580 24.212 4.770 -1.300 9.129 C9 POT 13 POT C10 C10 C 0 1 Y N N 8.393 29.843 24.921 5.082 -0.493 8.040 C10 POT 14 POT C11 C11 C 0 1 Y N N 8.742 30.255 26.267 6.127 0.422 8.113 C11 POT 15 POT CL1 CL1 CL 0 0 N N N ? ? ? 6.030 0.459 0.989 CL1 POT 16 POT H41 1H4 H 0 1 N N N 11.608 24.871 23.345 2.894 -3.238 3.472 H41 POT 17 POT H42 2H4 H 0 1 N N N 12.400 24.432 24.896 4.507 -3.247 2.731 H42 POT 18 POT H43 3H4 H 0 1 N N N 10.816 23.706 24.458 4.049 -4.516 3.879 H43 POT 19 POT H31 1H3 H 0 1 N N N 11.462 26.476 25.455 3.912 -2.857 5.705 H31 POT 20 POT H32 2H3 H 0 1 N N N 10.144 25.366 25.936 5.534 -2.912 4.999 H32 POT 21 POT H2 H2 H 0 1 N N N 9.125 25.720 23.555 3.385 -0.809 4.357 H2 POT 22 POT H51 1H5 H 0 1 N N N 7.895 27.093 24.830 6.089 -0.573 5.816 H51 POT 23 POT H52 2H5 H 0 1 N N N 9.303 27.399 25.923 4.962 0.766 5.488 H52 POT 24 POT H11 H11 H 0 1 N N N 9.508 29.721 26.809 6.371 1.053 7.262 H11 POT 25 POT H6 H6 H 0 1 N N N 8.342 31.670 27.888 7.684 1.245 9.352 H6 POT 26 POT H7 H7 H 0 1 N N N 6.551 32.922 26.628 7.137 -0.187 11.301 H7 POT 27 POT H8 H8 H 0 1 N N N 5.920 32.228 24.291 5.272 -1.817 11.159 H8 POT 28 POT H9 H9 H 0 1 N N N 7.082 30.285 23.209 3.954 -2.015 9.072 H9 POT 29 POT H11A 1H1 H 0 0 N N N 8.508 28.430 22.066 2.957 0.327 2.172 H11A POT 30 POT H12 2H1 H 0 1 N N N 9.300 29.192 20.646 3.098 1.549 3.456 H12 POT 31 POT H13 3H1 H 0 1 N N N 8.372 27.667 20.446 3.503 1.973 1.777 H13 POT 32 # # 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 POT P O2 SING N N 1 POT P C1 SING N N 2 POT P O1 DOUB N N 3 POT P CL1 SING N N 4 POT C1 H11A SING N N 5 POT C1 H12 SING N N 6 POT C1 H13 SING N N 7 POT O2 C2 SING N N 8 POT C2 C3 SING N N 9 POT C2 C5 SING N N 10 POT C2 H2 SING N N 11 POT C3 C4 SING N N 12 POT C3 H31 SING N N 13 POT C3 H32 SING N N 14 POT C4 H41 SING N N 15 POT C4 H42 SING N N 16 POT C4 H43 SING N N 17 POT C5 O3 SING N N 18 POT C5 H51 SING N N 19 POT C5 H52 SING N N 20 POT O3 C10 SING N N 21 POT C6 C11 SING Y N 22 POT C6 C7 DOUB Y N 23 POT C6 H6 SING N N 24 POT C7 C8 SING Y N 25 POT C7 H7 SING N N 26 POT C8 C9 DOUB Y N 27 POT C8 H8 SING N N 28 POT C9 C10 SING Y N 29 POT C9 H9 SING N N 30 POT C10 C11 DOUB Y N 31 POT C11 H11 SING N N 32 # # 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 POT SMILES ACDLabs 10.04 "ClP(=O)(OC(COc1ccccc1)CC)C" POT SMILES_CANONICAL CACTVS 3.341 "CC[C@@H](COc1ccccc1)O[P@](C)(Cl)=O" POT SMILES CACTVS 3.341 "CC[CH](COc1ccccc1)O[P](C)(Cl)=O" POT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H](COc1ccccc1)O[P@](=O)(C)Cl" POT SMILES "OpenEye OEToolkits" 1.5.0 "CCC(COc1ccccc1)OP(=O)(C)Cl" POT InChI InChI 1.03 "InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16+/m0/s1" POT InChIKey InChI 1.03 YEIXDWIEYXZUBR-MGPLVRAMSA-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 POT "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-1-(phenoxymethyl)propyl (R)-methylphosphonochloridoate" POT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-(chloro-methyl-phosphoryl)oxybutoxy]benzene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site POT "Create component" 2006-11-20 RCSB POT "Modify descriptor" 2011-06-04 RCSB POT "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id POT _pdbx_chem_comp_synonyms.name "(RP,SP)-O-(2S)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##