data_2HF # _chem_comp.id 2HF _chem_comp.name 2-fluoro-L-histidine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H9 F N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2010-04-22 _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 174.153 _chem_comp.one_letter_code H _chem_comp.three_letter_code 2HF _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 3MHZ _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 2HF C C C 0 1 N N N Y N Y -52.697 11.307 -0.574 -2.981 -0.005 0.044 C 2HF 1 2HF N N N 0 1 N N N Y Y N -54.037 10.947 1.505 -1.171 -1.436 0.807 N 2HF 2 2HF O O O 0 1 N N N Y N Y -52.082 12.056 -1.348 -3.566 -1.018 -0.261 O 2HF 3 2HF F1 F1 F 0 1 N N N N N N -56.187 16.306 3.048 3.977 -0.874 -0.032 F1 2HF 4 2HF CA CA C 0 1 N N S Y N N -53.671 11.880 0.429 -1.523 -0.063 0.421 CA 2HF 5 2HF CB CB C 0 1 N N N N N N -53.014 13.111 1.063 -0.669 0.366 -0.773 CB 2HF 6 2HF CG CG C 0 1 Y N N N N N -53.938 13.847 2.017 0.778 0.428 -0.360 CG 2HF 7 2HF ND1 ND1 N 1 1 Y N N N N N -54.665 14.958 1.747 1.685 -0.551 -0.515 ND1 2HF 8 2HF CD2 CD2 C 0 1 Y N N N N N -54.199 13.473 3.345 1.390 1.474 0.223 CD2 2HF 9 2HF CE1 CE1 C 0 1 Y N N N N N -55.319 15.224 2.883 2.837 -0.151 -0.044 CE1 2HF 10 2HF NE2 NE2 N 0 1 Y N N N N N -55.075 14.363 3.863 2.697 1.108 0.427 NE2 2HF 11 2HF OXT OXT O 0 1 N Y N Y N Y -52.484 9.894 -0.631 -3.628 1.171 0.040 OXT 2HF 12 2HF H H H 0 1 N N N Y Y N -54.681 11.392 2.128 -1.333 -2.078 0.046 H 2HF 13 2HF H2 H2 H 0 1 N Y N Y Y N -54.464 10.134 1.110 -0.215 -1.488 1.127 H2 2HF 14 2HF HA HA H 0 1 N N N Y N N -54.599 12.117 -0.113 -1.339 0.609 1.260 HA 2HF 15 2HF HB HB H 0 1 N N N N N N -52.128 12.780 1.625 -0.786 -0.356 -1.582 HB 2HF 16 2HF HBA HBA H 0 1 N N N N N N -52.725 13.803 0.258 -0.992 1.350 -1.115 HBA 2HF 17 2HF HND1 HND1 H 0 0 N N N N N N -54.704 15.467 0.887 1.512 -1.419 -0.913 HND1 2HF 18 2HF HD2 HD2 H 0 1 N N N N N N -53.775 12.624 3.861 0.939 2.421 0.481 HD2 2HF 19 2HF HXT HXT H 0 1 N Y N Y N Y -51.848 9.696 -1.309 -4.561 1.158 -0.213 HXT 2HF 20 2HF HE2 HE2 H 0 1 N N N N N N -55.457 14.371 4.787 3.391 1.653 0.831 HE2 2HF 21 # 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 2HF C O DOUB N N 1 2HF C CA SING N N 2 2HF C OXT SING N N 3 2HF N CA SING N N 4 2HF N H SING N N 5 2HF N H2 SING N N 6 2HF F1 CE1 SING N N 7 2HF CA CB SING N N 8 2HF CA HA SING N N 9 2HF CB CG SING N N 10 2HF CB HB SING N N 11 2HF CB HBA SING N N 12 2HF CG ND1 SING Y N 13 2HF CG CD2 DOUB Y N 14 2HF ND1 CE1 DOUB Y N 15 2HF ND1 HND1 SING N N 16 2HF CD2 NE2 SING Y N 17 2HF CD2 HD2 SING N N 18 2HF CE1 NE2 SING Y N 19 2HF NE2 HE2 SING N N 20 2HF OXT HXT SING N N 21 # 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 2HF SMILES ACDLabs 12.01 "Fc1[nH+]c(cn1)CC(N)C(=O)O" 2HF SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1c[nH]c(F)[nH+]1)C(O)=O" 2HF SMILES CACTVS 3.370 "N[CH](Cc1c[nH]c(F)[nH+]1)C(O)=O" 2HF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c([nH+]c([nH]1)F)C[C@@H](C(=O)O)N" 2HF SMILES "OpenEye OEToolkits" 1.7.0 "c1c([nH+]c([nH]1)F)CC(C(=O)O)N" 2HF InChI InChI 1.03 "InChI=1S/C6H8FN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/p+1/t4-/m0/s1" 2HF InChIKey InChI 1.03 OYHWICVZBUWSBK-BYPYZUCNSA-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 2HF "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-fluoro-1H-imidazol-3-ium-4-yl)-L-alanine" 2HF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-3-(2-fluoro-1H-imidazol-3-ium-4-yl)propanoic 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 2HF "Create component" 2010-04-22 RCSB 2HF "Modify descriptor" 2011-06-04 RCSB 2HF "Modify leaving atom flag" 2012-02-05 RCSB 2HF "Modify backbone" 2023-11-03 PDBE #