data_C0K # _chem_comp.id C0K _chem_comp.name "{(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 F2 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-13 _chem_comp.pdbx_modified_date 2011-09-02 _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 309.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C0K _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 3R0I _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 C0K C1 C1 C 0 1 Y N N 32.406 4.154 15.891 -3.629 0.252 1.609 C1 C0K 1 C0K C2 C2 C 0 1 Y N N 31.934 5.255 15.156 -2.332 -0.222 1.680 C2 C0K 2 C0K C3 C3 C 0 1 Y N N 30.757 5.172 14.389 -1.464 -0.025 0.623 C3 C0K 3 C0K C4 C4 C 0 1 Y N N 30.045 3.936 14.347 -1.890 0.646 -0.508 C4 C0K 4 C0K C5 C5 C 0 1 Y N N 30.526 2.820 15.085 -3.188 1.121 -0.583 C5 C0K 5 C0K C6 C6 C 0 1 Y N N 31.687 2.951 15.845 -4.060 0.919 0.475 C6 C0K 6 C0K C7 C7 C 0 1 N N S 30.246 6.357 13.574 -0.050 -0.542 0.704 C7 C0K 7 C0K P8 P8 P 0 1 N N N 29.950 7.918 14.540 0.114 -2.028 -0.339 P8 C0K 8 C0K O9 O9 O 0 1 N N N 31.227 8.201 15.369 -0.166 -1.639 -1.876 O9 C0K 9 C0K O10 O10 O 0 1 N N N 29.629 9.112 13.651 1.484 -2.573 -0.209 O10 C0K 10 C0K O11 O11 O 0 1 N N N 28.736 7.576 15.345 -0.952 -3.137 0.136 O11 C0K 11 C0K C12 C12 C 0 1 N N N 31.032 6.411 12.233 0.916 0.537 0.210 C12 C0K 12 C0K C13 C13 C 0 1 N N N 30.498 5.243 11.354 2.356 0.070 0.429 C13 C0K 13 C0K C14 C14 C 0 1 N N N 29.073 5.321 10.747 3.306 1.182 0.066 C14 C0K 14 C0K O15 O15 O 0 1 N N N 28.650 6.435 10.378 2.873 2.244 -0.329 O15 C0K 15 C0K N16 N16 N 0 1 N N N 28.223 4.231 10.591 4.636 0.997 0.180 N16 C0K 16 C0K C17 C17 C 0 1 N N N 28.320 2.787 10.956 5.559 2.079 -0.173 C17 C0K 17 C0K O18 O18 O 0 1 N N N 27.054 4.623 9.938 5.141 -0.243 0.641 O18 C0K 18 C0K F19 F19 F 0 1 N N N 29.924 1.599 15.087 -3.605 1.777 -1.688 F19 C0K 19 C0K F20 F20 F 0 1 N N N 32.106 1.869 16.525 -5.328 1.382 0.405 F20 C0K 20 C0K H1 H1 H 0 1 N N N 33.307 4.233 16.481 -4.307 0.097 2.435 H1 C0K 21 C0K H2 H2 H 0 1 N N N 32.486 6.183 15.180 -1.998 -0.746 2.563 H2 C0K 22 C0K H4 H4 H 0 1 N N N 29.145 3.849 13.757 -1.210 0.799 -1.333 H4 C0K 23 C0K H7 H7 H 0 1 N N N 29.197 6.206 13.279 0.185 -0.795 1.737 H7 C0K 24 C0K HO9 HO9 H 0 1 N N N 31.557 9.066 15.157 -1.023 -1.217 -2.026 HO9 C0K 25 C0K HO11 HO11 H 0 0 N N N 28.032 8.176 15.127 -0.922 -3.957 -0.376 HO11 C0K 26 C0K H12 H12 H 0 1 N N N 30.867 7.376 11.730 0.749 0.715 -0.852 H12 C0K 27 C0K H12A H12A H 0 0 N N N 32.110 6.292 12.415 0.745 1.459 0.765 H12A C0K 28 C0K H13 H13 H 0 1 N N N 31.189 5.161 10.502 2.496 -0.200 1.476 H13 C0K 29 C0K H13A H13A H 0 0 N N N 30.509 4.349 11.995 2.556 -0.798 -0.199 H13A C0K 30 C0K H17 H17 H 0 1 N N N 27.403 2.267 10.643 5.753 2.692 0.707 H17 C0K 31 C0K H17A H17A H 0 0 N N N 29.187 2.338 10.449 6.496 1.653 -0.533 H17A C0K 32 C0K H17B H17B H 0 0 N N N 28.441 2.692 12.045 5.115 2.694 -0.955 H17B C0K 33 C0K HO18 HO18 H 0 0 N N N 27.082 5.558 9.772 6.106 -0.281 0.689 HO18 C0K 34 # 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 C0K C2 C1 DOUB Y N 1 C0K C6 C1 SING Y N 2 C0K C1 H1 SING N N 3 C0K C3 C2 SING Y N 4 C0K C2 H2 SING N N 5 C0K C7 C3 SING N N 6 C0K C4 C3 DOUB Y N 7 C0K C4 C5 SING Y N 8 C0K C4 H4 SING N N 9 C0K C5 F19 SING N N 10 C0K C5 C6 DOUB Y N 11 C0K C6 F20 SING N N 12 C0K C12 C7 SING N N 13 C0K C7 P8 SING N N 14 C0K C7 H7 SING N N 15 C0K O10 P8 DOUB N N 16 C0K P8 O11 SING N N 17 C0K P8 O9 SING N N 18 C0K O9 HO9 SING N N 19 C0K O11 HO11 SING N N 20 C0K C13 C12 SING N N 21 C0K C12 H12 SING N N 22 C0K C12 H12A SING N N 23 C0K C14 C13 SING N N 24 C0K C13 H13 SING N N 25 C0K C13 H13A SING N N 26 C0K O15 C14 DOUB N N 27 C0K N16 C14 SING N N 28 C0K O18 N16 SING N N 29 C0K N16 C17 SING N N 30 C0K C17 H17 SING N N 31 C0K C17 H17A SING N N 32 C0K C17 H17B SING N N 33 C0K O18 HO18 SING N N 34 # 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 C0K SMILES ACDLabs 12.01 "Fc1ccc(cc1F)C(CCC(=O)N(O)C)P(=O)(O)O" C0K SMILES_CANONICAL CACTVS 3.370 "CN(O)C(=O)CC[C@@H](c1ccc(F)c(F)c1)[P](O)(O)=O" C0K SMILES CACTVS 3.370 "CN(O)C(=O)CC[CH](c1ccc(F)c(F)c1)[P](O)(O)=O" C0K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C(=O)CC[C@@H](c1ccc(c(c1)F)F)P(=O)(O)O)O" C0K SMILES "OpenEye OEToolkits" 1.7.0 "CN(C(=O)CCC(c1ccc(c(c1)F)F)P(=O)(O)O)O" C0K InChI InChI 1.03 "InChI=1S/C11H14F2NO5P/c1-14(16)11(15)5-4-10(20(17,18)19)7-2-3-8(12)9(13)6-7/h2-3,6,10,16H,4-5H2,1H3,(H2,17,18,19)/t10-/m0/s1" C0K InChIKey InChI 1.03 IZWIBRNXHRUNKD-JTQLQIEISA-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 C0K "SYSTEMATIC NAME" ACDLabs 12.01 "{(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid" C0K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxo-butyl]phosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C0K "Create component" 2011-04-13 RCSB C0K "Modify aromatic_flag" 2011-06-04 RCSB C0K "Modify descriptor" 2011-06-04 RCSB #