data_RF7 # _chem_comp.id RF7 _chem_comp.name "{(2R)-4-[hydroxy(methyl)amino]-4-oxo-2-phenylbutyl}phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 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 2015-02-13 _chem_comp.pdbx_modified_date 2015-03-27 _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 273.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RF7 _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 4Y6R _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 RF7 O6 O1 O 0 1 N N N 0.334 15.396 23.177 -2.745 -1.300 0.064 O6 RF7 1 RF7 P4 P1 P 0 1 N N N -0.534 14.622 22.216 -1.322 -2.051 0.116 P4 RF7 2 RF7 O5 O2 O 0 1 N N N -1.742 14.097 22.933 -1.420 -3.318 1.105 O5 RF7 3 RF7 O7 O3 O 0 1 N N N -0.994 15.525 21.090 -0.957 -2.512 -1.242 O7 RF7 4 RF7 C1 C1 C 0 1 N N N 0.358 13.224 21.469 -0.049 -0.899 0.729 C1 RF7 5 RF7 C2 C2 C 0 1 N N R 1.244 12.445 22.441 0.132 0.242 -0.274 C2 RF7 6 RF7 C3 C3 C 0 1 N N N 2.290 11.670 21.639 1.429 0.992 0.034 C3 RF7 7 RF7 C8 C4 C 0 1 N N N 3.386 12.513 21.022 2.604 0.075 -0.188 C8 RF7 8 RF7 N9 N1 N 0 1 N N N 3.997 12.091 19.912 3.858 0.524 0.023 N9 RF7 9 RF7 O10 O4 O 0 1 N N N 5.003 12.871 19.352 4.070 1.855 0.454 O10 RF7 10 RF7 C11 C5 C 0 1 N N N 3.619 10.842 19.262 5.000 -0.368 -0.193 C11 RF7 11 RF7 O12 O5 O 0 1 N N N 3.742 13.567 21.534 2.422 -1.065 -0.557 O12 RF7 12 RF7 C13 C6 C 0 1 Y N N 0.488 11.412 23.224 -1.034 1.191 -0.171 C13 RF7 13 RF7 C15 C7 C 0 1 Y N N -0.793 11.005 22.867 -1.294 1.840 1.021 C15 RF7 14 RF7 C16 C8 C 0 1 Y N N -1.448 10.027 23.611 -2.363 2.711 1.116 C16 RF7 15 RF7 C18 C9 C 0 1 Y N N -0.827 9.443 24.708 -3.173 2.934 0.018 C18 RF7 16 RF7 C17 C10 C 0 1 Y N N 0.452 9.838 25.061 -2.913 2.285 -1.175 C17 RF7 17 RF7 C14 C11 C 0 1 Y N N 1.104 10.815 24.322 -1.841 1.418 -1.271 C14 RF7 18 RF7 H1 H1 H 0 1 N N N 0.415 16.294 22.878 -3.048 -0.970 0.922 H1 RF7 19 RF7 H2 H2 H 0 1 N N N -2.528 14.444 22.527 -2.079 -3.974 0.840 H2 RF7 20 RF7 H3 H3 H 0 1 N N N -0.383 12.529 21.048 -0.361 -0.491 1.691 H3 RF7 21 RF7 H4 H4 H 0 1 N N N 0.995 13.615 20.662 0.895 -1.430 0.849 H4 RF7 22 RF7 H5 H5 H 0 1 N N N 1.746 13.144 23.126 0.179 -0.166 -1.284 H5 RF7 23 RF7 H6 H6 H 0 1 N N N 1.771 11.139 20.827 1.514 1.857 -0.623 H6 RF7 24 RF7 H7 H7 H 0 1 N N N 2.762 10.939 22.312 1.418 1.324 1.072 H7 RF7 25 RF7 H8 H8 H 0 1 N N N 5.132 13.650 19.881 5.002 2.085 0.578 H8 RF7 26 RF7 H9 H9 H 0 1 N N N 2.815 10.358 19.836 4.643 -1.344 -0.520 H9 RF7 27 RF7 H10 H10 H 0 1 N N N 3.266 11.052 18.242 5.652 0.056 -0.958 H10 RF7 28 RF7 H11 H11 H 0 1 N N N 4.491 10.173 19.218 5.556 -0.478 0.738 H11 RF7 29 RF7 H12 H12 H 0 1 N N N -1.281 11.448 22.011 -0.661 1.667 1.880 H12 RF7 30 RF7 H13 H13 H 0 1 N N N -2.446 9.720 23.333 -2.566 3.217 2.048 H13 RF7 31 RF7 H14 H14 H 0 1 N N N -1.339 8.685 25.282 -4.009 3.613 0.092 H14 RF7 32 RF7 H15 H15 H 0 1 N N N 0.942 9.386 25.911 -3.545 2.459 -2.033 H15 RF7 33 RF7 H16 H16 H 0 1 N N N 2.103 11.117 24.602 -1.635 0.914 -2.204 H16 RF7 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 RF7 C11 N9 SING N N 1 RF7 O10 N9 SING N N 2 RF7 N9 C8 SING N N 3 RF7 C8 O12 DOUB N N 4 RF7 C8 C3 SING N N 5 RF7 O7 P4 DOUB N N 6 RF7 C1 P4 SING N N 7 RF7 C1 C2 SING N N 8 RF7 C3 C2 SING N N 9 RF7 P4 O5 SING N N 10 RF7 P4 O6 SING N N 11 RF7 C2 C13 SING N N 12 RF7 C15 C13 DOUB Y N 13 RF7 C15 C16 SING Y N 14 RF7 C13 C14 SING Y N 15 RF7 C16 C18 DOUB Y N 16 RF7 C14 C17 DOUB Y N 17 RF7 C18 C17 SING Y N 18 RF7 O6 H1 SING N N 19 RF7 O5 H2 SING N N 20 RF7 C1 H3 SING N N 21 RF7 C1 H4 SING N N 22 RF7 C2 H5 SING N N 23 RF7 C3 H6 SING N N 24 RF7 C3 H7 SING N N 25 RF7 O10 H8 SING N N 26 RF7 C11 H9 SING N N 27 RF7 C11 H10 SING N N 28 RF7 C11 H11 SING N N 29 RF7 C15 H12 SING N N 30 RF7 C16 H13 SING N N 31 RF7 C18 H14 SING N N 32 RF7 C17 H15 SING N N 33 RF7 C14 H16 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 RF7 SMILES ACDLabs 12.01 "O=P(O)(O)CC(c1ccccc1)CC(=O)N(O)C" RF7 InChI InChI 1.03 "InChI=1S/C11H16NO5P/c1-12(14)11(13)7-10(8-18(15,16)17)9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H2,15,16,17)/t10-/m0/s1" RF7 InChIKey InChI 1.03 RGWBBKVQKPJVGW-JTQLQIEISA-N RF7 SMILES_CANONICAL CACTVS 3.385 "CN(O)C(=O)C[C@@H](C[P](O)(O)=O)c1ccccc1" RF7 SMILES CACTVS 3.385 "CN(O)C(=O)C[CH](C[P](O)(O)=O)c1ccccc1" RF7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C(=O)C[C@@H](CP(=O)(O)O)c1ccccc1)O" RF7 SMILES "OpenEye OEToolkits" 1.9.2 "CN(C(=O)CC(CP(=O)(O)O)c1ccccc1)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 RF7 "SYSTEMATIC NAME" ACDLabs 12.01 "{(2R)-4-[hydroxy(methyl)amino]-4-oxo-2-phenylbutyl}phosphonic acid" RF7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R)-4-[methyl(oxidanyl)amino]-4-oxidanylidene-2-phenyl-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 RF7 "Create component" 2015-02-13 EBI RF7 "Initial release" 2015-04-01 RCSB #