data_4FB # _chem_comp.id 4FB _chem_comp.name "(4S)-4-FLUORO-L-PROLINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H8 F N O2" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-06 _chem_comp.pdbx_modified_date 2023-11-03 _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 133.121 _chem_comp.one_letter_code P _chem_comp.three_letter_code 4FB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 4FB O O O 0 1 N N N Y N Y 19.336 15.309 34.242 -1.934 0.515 1.178 O 4FB 1 4FB C C C 0 1 N N N Y N Y 19.658 15.395 33.096 -1.768 0.003 0.096 C 4FB 2 4FB CA CA C 0 1 N N S Y N N 19.986 14.159 32.271 -0.473 0.211 -0.646 CA 4FB 3 4FB CBX CBX C 0 1 N N N N N N 18.991 13.348 31.437 0.452 -1.012 -0.469 CBX 4FB 4 4FB CGX CGX C 0 1 N N S N N N 18.503 12.320 32.410 1.875 -0.426 -0.358 CGX 4FB 5 4FB FGX FGX F 0 1 N N N N N N 17.486 12.757 33.239 2.439 -0.752 0.880 FGX 4FB 6 4FB CDX CDX C 0 1 N N N N N N 19.608 12.040 33.377 1.689 1.102 -0.477 CDX 4FB 7 4FB N N N 0 1 N N N Y Y N 20.547 13.161 33.185 0.286 1.343 -0.054 N 4FB 8 4FB OXT OXT O 0 1 N Y N Y N Y 19.646 16.592 32.512 -2.735 -0.756 -0.442 OXT 4FB 9 4FB HA HA H 0 1 N N N Y N N 20.588 14.656 31.496 -0.666 0.392 -1.703 HA 4FB 10 4FB HBX1 HBX1 H 0 0 N N N N N N 18.169 13.975 31.059 0.193 -1.553 0.442 HBX1 4FB 11 4FB HBX2 HBX2 H 0 0 N N N N N N 19.440 12.910 30.533 0.380 -1.670 -1.335 HBX2 4FB 12 4FB HGX HGX H 0 1 N N N N N N 18.162 11.476 31.793 2.501 -0.798 -1.169 HGX 4FB 13 4FB HDX1 HDX1 H 0 0 N N N N N N 19.234 12.004 34.411 2.381 1.622 0.186 HDX1 4FB 14 4FB HDX2 HDX2 H 0 0 N N N N N N 20.081 11.062 33.203 1.836 1.423 -1.509 HDX2 4FB 15 4FB H HT1 H 0 1 N Y N Y Y N 21.400 12.809 32.800 -0.051 2.227 -0.406 HT1 4FB 16 4FB HXT HXT H 0 1 N Y N Y N Y 19.363 17.248 33.138 -3.547 -0.864 0.072 HXT 4FB 17 # 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 4FB O C DOUB N N 1 4FB C CA SING N N 2 4FB C OXT SING N N 3 4FB CA CBX SING N N 4 4FB CA N SING N N 5 4FB CA HA SING N N 6 4FB CBX CGX SING N N 7 4FB CBX HBX1 SING N N 8 4FB CBX HBX2 SING N N 9 4FB CGX FGX SING N N 10 4FB CGX CDX SING N N 11 4FB CGX HGX SING N N 12 4FB CDX N SING N N 13 4FB CDX HDX1 SING N N 14 4FB CDX HDX2 SING N N 15 4FB N H SING N N 16 4FB OXT HXT SING N N 17 # 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 4FB SMILES ACDLabs 10.04 "O=C(O)C1NCC(F)C1" 4FB SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@@H]1C[C@H](F)CN1" 4FB SMILES CACTVS 3.341 "OC(=O)[CH]1C[CH](F)CN1" 4FB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H](CN[C@@H]1C(=O)O)F" 4FB SMILES "OpenEye OEToolkits" 1.5.0 "C1C(CNC1C(=O)O)F" 4FB InChI InChI 1.03 "InChI=1S/C5H8FNO2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2H2,(H,8,9)/t3-,4-/m0/s1" 4FB InChIKey InChI 1.03 ZIWHMENIDGOELV-IMJSIDKUSA-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 4FB "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-4-fluoro-L-proline" 4FB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4S)-4-fluoropyrrolidine-2-carboxylic 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 4FB "Create component" 2007-06-06 RCSB 4FB "Modify descriptor" 2011-06-04 RCSB 4FB "Modify backbone" 2023-11-03 PDBE #