data_INK # _chem_comp.id INK _chem_comp.name "(RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE" _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-01-03 _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 262.670 _chem_comp.one_letter_code ? _chem_comp.three_letter_code INK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HQD _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 INK P P P 0 1 N N R 10.162 27.311 21.497 -0.953 0.215 2.093 P INK 1 INK CL CL CL 0 0 N Y N 9.783 26.091 20.613 -0.064 -0.851 3.642 CL INK 2 INK C1 C1 C 0 1 N N N 9.167 28.699 21.307 -2.116 1.436 2.786 C1 INK 3 INK O1 O1 O 0 1 N N N 11.674 27.600 21.108 -1.687 -0.718 1.209 O1 INK 4 INK O2 O2 O 0 1 N N N 9.969 26.877 23.033 0.182 0.976 1.245 O2 INK 5 INK C2 C2 C 0 1 N N R 10.939 26.934 24.100 1.058 -0.029 0.731 C2 INK 6 INK C3 C3 C 0 1 N N N 11.111 25.574 24.768 2.475 0.211 1.255 C3 INK 7 INK C4 C4 C 0 1 N N N 11.824 24.678 23.799 2.470 0.151 2.784 C4 INK 8 INK C5 C5 C 0 1 N N N 10.499 27.942 25.150 1.062 0.031 -0.797 C5 INK 9 INK O3 O3 O 0 1 N N N 9.625 28.964 24.576 -0.260 -0.193 -1.287 O3 INK 10 INK C6 C6 C 0 1 Y N N 8.011 30.722 27.466 1.084 0.185 -4.646 C6 INK 11 INK C7 C7 C 0 1 Y N N 7.990 32.062 26.987 -0.058 0.004 -5.402 C7 INK 12 INK C8 C8 C 0 1 Y N N 8.513 32.374 25.708 -1.269 -0.242 -4.782 C8 INK 13 INK C9 C9 C 0 1 Y N N 9.057 31.352 24.912 -1.339 -0.309 -3.404 C9 INK 14 INK C10 C10 C 0 1 Y N N 9.093 29.994 25.369 -0.194 -0.128 -2.643 C10 INK 15 INK C11 C11 C 0 1 Y N N 8.559 29.690 26.660 1.018 0.125 -3.267 C11 INK 16 INK HC11 1HC1 H 0 0 N N N 9.439 29.574 21.941 -2.885 0.921 3.360 HC11 INK 17 INK HC12 2HC1 H 0 0 N N N 9.133 29.000 20.234 -1.576 2.123 3.437 HC12 INK 18 INK HC13 3HC1 H 0 0 N N N 8.097 28.427 21.469 -2.582 1.995 1.974 HC13 INK 19 INK HC2 HC2 H 0 1 N N N 11.913 27.242 23.653 0.713 -1.011 1.055 HC2 INK 20 INK HC31 1HC3 H 0 0 N N N 11.622 25.638 25.756 2.820 1.193 0.932 HC31 INK 21 INK HC32 2HC3 H 0 0 N N N 10.147 25.143 25.128 3.142 -0.555 0.863 HC32 INK 22 INK HC41 1HC4 H 0 0 N N N 11.949 23.683 24.287 3.480 0.322 3.158 HC41 INK 23 INK HC42 2HC4 H 0 0 N N N 11.312 24.613 22.810 1.802 0.918 3.176 HC42 INK 24 INK HC43 3HC4 H 0 0 N N N 12.787 25.108 23.438 2.125 -0.830 3.108 HC43 INK 25 INK HC51 1HC5 H 0 0 N N N 10.021 27.439 26.023 1.408 1.013 -1.121 HC51 INK 26 INK HC52 2HC5 H 0 0 N N N 11.373 28.397 25.670 1.730 -0.735 -1.189 HC52 INK 27 INK HC6 HC6 H 0 1 N N N 7.602 30.483 28.462 2.028 0.378 -5.133 HC6 INK 28 INK HC7 HC7 H 0 1 N N N 7.564 32.865 27.612 -0.006 0.056 -6.480 HC7 INK 29 INK HC8 HC8 H 0 1 N N N 8.496 33.411 25.332 -2.160 -0.384 -5.375 HC8 INK 30 INK HC9 HC9 H 0 1 N N N 9.459 31.618 23.920 -2.285 -0.503 -2.920 HC9 INK 31 INK H11 H11 H 0 1 N N N 8.569 28.653 27.036 1.911 0.267 -2.677 H11 INK 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 INK P CL SING N N 1 INK P C1 SING N N 2 INK P O1 DOUB N N 3 INK P O2 SING N N 4 INK C1 HC11 SING N N 5 INK C1 HC12 SING N N 6 INK C1 HC13 SING N N 7 INK O2 C2 SING N N 8 INK C2 C3 SING N N 9 INK C2 C5 SING N N 10 INK C2 HC2 SING N N 11 INK C3 C4 SING N N 12 INK C3 HC31 SING N N 13 INK C3 HC32 SING N N 14 INK C4 HC41 SING N N 15 INK C4 HC42 SING N N 16 INK C4 HC43 SING N N 17 INK C5 O3 SING N N 18 INK C5 HC51 SING N N 19 INK C5 HC52 SING N N 20 INK O3 C10 SING N N 21 INK C6 C7 DOUB Y N 22 INK C6 C11 SING Y N 23 INK C6 HC6 SING N N 24 INK C7 C8 SING Y N 25 INK C7 HC7 SING N N 26 INK C8 C9 DOUB Y N 27 INK C8 HC8 SING N N 28 INK C9 C10 SING Y N 29 INK C9 HC9 SING N N 30 INK C10 C11 DOUB Y N 31 INK 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 INK SMILES ACDLabs 10.04 "ClP(=O)(OC(COc1ccccc1)CC)C" INK SMILES_CANONICAL CACTVS 3.341 "CC[C@H](COc1ccccc1)O[P@](C)(Cl)=O" INK SMILES CACTVS 3.341 "CC[CH](COc1ccccc1)O[P](C)(Cl)=O" INK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](COc1ccccc1)O[P@](=O)(C)Cl" INK SMILES "OpenEye OEToolkits" 1.5.0 "CCC(COc1ccccc1)OP(=O)(C)Cl" INK 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-/m1/s1" INK InChIKey InChI 1.03 YEIXDWIEYXZUBR-QLJPJBMISA-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 INK "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-1-(phenoxymethyl)propyl (R)-methylphosphonochloridoate" INK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-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 INK "Create component" 2001-01-03 EBI INK "Modify descriptor" 2011-06-04 RCSB #