data_P4F # _chem_comp.id P4F _chem_comp.name 5,5-difluoro-4-oxo-5-phosphono-D-norvaline _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H8 F2 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-21 _chem_comp.pdbx_modified_date 2011-12-30 _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 247.091 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P4F _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 3Q11 _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 P4F C C C 0 1 N N N 1.198 -1.399 0.580 3.892 0.114 0.142 C P4F 1 P4F N N N 0 1 N N N -0.645 -0.084 -0.283 2.442 -1.723 -0.513 N P4F 2 P4F O O O 0 1 N N N 1.506 -1.566 -0.615 4.586 -0.184 -0.801 O P4F 3 P4F CA CA C 0 1 N N R 0.111 -0.416 0.914 2.522 -0.496 0.291 CA P4F 4 P4F CB CB C 0 1 N N N 0.733 0.832 1.539 1.465 0.499 -0.190 CB P4F 5 P4F CG CG C 0 1 N N N -0.264 1.963 1.681 0.091 -0.061 0.073 CG P4F 6 P4F FAA FAA F 0 1 N N N -1.661 0.936 3.232 -1.122 0.966 -1.690 FAA P4F 7 P4F OAB OAB O 0 1 N N N -1.117 3.061 5.347 -2.642 -0.479 1.720 OAB P4F 8 P4F PAI PAI P 0 1 N N N -0.090 2.668 4.314 -2.630 -0.209 0.133 PAI P4F 9 P4F OAJ OAJ O 0 1 N N N 0.768 1.491 4.719 -2.633 -1.615 -0.651 OAJ P4F 10 P4F FAN FAN F 0 1 N N N -2.064 2.984 2.704 -1.130 1.953 0.370 FAN P4F 11 P4F OAO OAO O 0 1 N N N 0.695 3.833 3.759 -3.831 0.569 -0.244 OAO P4F 12 P4F CD1 CD1 C 0 1 N N N -1.109 2.097 2.926 -1.133 0.731 -0.311 CD1 P4F 13 P4F OD2 OD2 O 0 1 N N N -0.378 2.785 0.785 -0.030 -1.145 0.592 OD2 P4F 14 P4F OXT OXT O 0 1 N N N 1.765 -2.021 1.501 4.342 0.984 1.059 OXT P4F 15 P4F HN HN H 0 1 N N N -1.365 0.570 -0.052 2.603 -1.526 -1.490 HN P4F 16 P4F HNA HNA H 0 1 N N N -0.033 0.321 -0.962 3.086 -2.421 -0.174 HNA P4F 17 P4F HA HA H 0 1 N N N -0.585 -0.862 1.640 2.344 -0.737 1.339 HA P4F 18 P4F HB HB H 0 1 N N N 1.110 0.571 2.539 1.582 1.441 0.347 HB P4F 19 P4F HBA HBA H 0 1 N N N 1.557 1.172 0.895 1.588 0.672 -1.259 HBA P4F 20 P4F HOAB HOAB H 0 0 N N N -1.094 4.002 5.475 -1.883 -0.986 2.039 HOAB P4F 21 P4F HOAJ HOAJ H 0 0 N N N 1.681 1.691 4.550 -3.403 -2.169 -0.462 HOAJ P4F 22 P4F HOXT HOXT H 0 0 N N N 2.424 -2.599 1.135 5.227 1.350 0.920 HOXT P4F 23 # 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 P4F O C DOUB N N 1 P4F C CA SING N N 2 P4F C OXT SING N N 3 P4F N CA SING N N 4 P4F N HN SING N N 5 P4F N HNA SING N N 6 P4F CA CB SING N N 7 P4F CA HA SING N N 8 P4F CB CG SING N N 9 P4F CB HB SING N N 10 P4F CB HBA SING N N 11 P4F OD2 CG DOUB N N 12 P4F CG CD1 SING N N 13 P4F CD1 FAA SING N N 14 P4F PAI OAB SING N N 15 P4F OAB HOAB SING N N 16 P4F CD1 PAI SING N N 17 P4F OAO PAI DOUB N N 18 P4F PAI OAJ SING N N 19 P4F OAJ HOAJ SING N N 20 P4F FAN CD1 SING N N 21 P4F OXT HOXT SING N N 22 # 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 P4F SMILES ACDLabs 12.01 "O=C(C(F)(F)P(=O)(O)O)CC(C(=O)O)N" P4F SMILES_CANONICAL CACTVS 3.370 "N[C@H](CC(=O)C(F)(F)[P](O)(O)=O)C(O)=O" P4F SMILES CACTVS 3.370 "N[CH](CC(=O)C(F)(F)[P](O)(O)=O)C(O)=O" P4F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@H](C(=O)O)N)C(=O)C(F)(F)P(=O)(O)O" P4F SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(=O)O)N)C(=O)C(F)(F)P(=O)(O)O" P4F InChI InChI 1.03 "InChI=1S/C5H8F2NO6P/c6-5(7,15(12,13)14)3(9)1-2(8)4(10)11/h2H,1,8H2,(H,10,11)(H2,12,13,14)/t2-/m1/s1" P4F InChIKey InChI 1.03 WIAFNWXXJIHDPS-UWTATZPHSA-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 P4F "SYSTEMATIC NAME" ACDLabs 12.01 5,5-difluoro-4-oxo-5-phosphono-D-norvaline P4F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-azanyl-5,5-difluoro-4-oxo-5-phosphono-pentanoic 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 P4F "Create component" 2010-12-21 RCSB P4F "Modify descriptor" 2011-06-04 RCSB #