data_FC0 # _chem_comp.id FC0 _chem_comp.name N-CARBOXY-L-PHENYLALANINE _chem_comp.type "L-peptide COOH carboxy terminus" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H11 N O4" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-11 _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 209.199 _chem_comp.one_letter_code F _chem_comp.three_letter_code FC0 _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 2XE4 _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.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 FC0 CD1 CD1 C 0 1 Y N N N N N -3.531 24.254 67.476 -2.039 0.256 -1.126 CD1 FC0 1 FC0 CE1 CE1 C 0 1 Y N N N N N -3.745 22.906 67.150 -3.265 0.829 -0.845 CE1 FC0 2 FC0 CZ CZ C 0 1 Y N N N N N -4.413 22.574 65.977 -3.992 0.403 0.251 CZ FC0 3 FC0 CE2 CE2 C 0 1 Y N N N N N -4.868 23.596 65.123 -3.492 -0.596 1.066 CE2 FC0 4 FC0 CD2 CD2 C 0 1 Y N N N N N -4.664 24.947 65.465 -2.266 -1.169 0.784 CD2 FC0 5 FC0 CG CG C 0 1 Y N N N N N -3.997 25.284 66.664 -1.539 -0.743 -0.311 CG FC0 6 FC0 CB CB C 0 1 N N N N N N -3.772 26.779 67.045 -0.203 -1.367 -0.618 CB FC0 7 FC0 CA CA C 0 1 N N S Y N N -3.827 27.090 68.584 0.902 -0.585 0.095 CA FC0 8 FC0 C C C 0 1 N N N Y N Y -3.776 28.637 68.890 2.223 -1.280 -0.110 C FC0 9 FC0 O O O 0 1 N N N Y N Y -3.564 29.022 70.093 3.131 -0.702 -0.660 O FC0 10 FC0 OXT OXT O 0 1 N Y N Y N Y -4.021 29.391 67.932 2.391 -2.542 0.316 OXT FC0 11 FC0 N N N 0 1 N N N Y Y N -5.043 26.566 69.279 0.973 0.771 -0.454 N FC0 12 FC0 C1 C1 C 0 1 N N N Y N N -5.093 26.485 70.637 1.471 1.776 0.294 C1 FC0 13 FC0 O1 O1 O 0 1 N N N Y N N -4.103 26.864 71.301 1.861 1.556 1.424 O1 FC0 14 FC0 OX0 OX0 O 0 1 N Y N Y N N -6.224 25.964 71.235 1.536 3.022 -0.211 OX0 FC0 15 FC0 HD1 HD1 H 0 1 N N N N N N -2.991 24.498 68.379 -1.473 0.586 -1.985 HD1 FC0 16 FC0 HE1 HE1 H 0 1 N N N N N N -3.391 22.127 67.810 -3.655 1.609 -1.482 HE1 FC0 17 FC0 HZ HZ H 0 1 N N N N N N -4.582 21.538 65.723 -4.949 0.851 0.471 HZ FC0 18 FC0 HE2 HE2 H 0 1 N N N N N N -5.375 23.344 64.203 -4.060 -0.928 1.923 HE2 FC0 19 FC0 HD2 HD2 H 0 1 N N N N N N -5.019 25.728 64.809 -1.876 -1.949 1.421 HD2 FC0 20 FC0 HB1 HB1 H 0 1 N N N N N N -2.775 27.069 66.682 -0.197 -2.401 -0.273 HB1 FC0 21 FC0 HB2 HB2 H 0 1 N N N N N N -4.597 27.343 66.585 -0.028 -1.342 -1.694 HB2 FC0 22 FC0 HA HA H 0 1 N N N Y N N -2.935 26.573 68.968 0.680 -0.534 1.162 HA FC0 23 FC0 H H H 0 1 N N N Y Y N -5.831 26.271 68.738 0.661 0.946 -1.355 H FC0 24 FC0 HXT HXT H 0 1 N Y N Y N Y -4.026 30.293 68.231 3.256 -2.946 0.162 HXT FC0 25 FC0 HX0 HX0 H 0 1 N Y N Y N N -6.108 25.952 72.178 1.901 3.710 0.363 HX0 FC0 26 # 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 FC0 CD1 CE1 SING Y N 1 FC0 CD1 CG DOUB Y N 2 FC0 CE1 CZ DOUB Y N 3 FC0 CZ CE2 SING Y N 4 FC0 CE2 CD2 DOUB Y N 5 FC0 CD2 CG SING Y N 6 FC0 CG CB SING N N 7 FC0 CB CA SING N N 8 FC0 CA C SING N N 9 FC0 CA N SING N N 10 FC0 C O DOUB N N 11 FC0 C OXT SING N N 12 FC0 N C1 SING N N 13 FC0 C1 O1 DOUB N N 14 FC0 C1 OX0 SING N N 15 FC0 CD1 HD1 SING N N 16 FC0 CE1 HE1 SING N N 17 FC0 CZ HZ SING N N 18 FC0 CE2 HE2 SING N N 19 FC0 CD2 HD2 SING N N 20 FC0 CB HB1 SING N N 21 FC0 CB HB2 SING N N 22 FC0 CA HA SING N N 23 FC0 N H SING N N 24 FC0 OXT HXT SING N N 25 FC0 OX0 HX0 SING N N 26 # 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 FC0 SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)O)Cc1ccccc1" FC0 SMILES_CANONICAL CACTVS 3.352 "OC(=O)N[C@@H](Cc1ccccc1)C(O)=O" FC0 SMILES CACTVS 3.352 "OC(=O)N[CH](Cc1ccccc1)C(O)=O" FC0 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)O" FC0 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)CC(C(=O)O)NC(=O)O" FC0 InChI InChI 1.03 "InChI=1S/C10H11NO4/c12-9(13)8(11-10(14)15)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H,14,15)/t8-/m0/s1" FC0 InChIKey InChI 1.03 XXGPNEDZNRZWPK-QMMMGPOBSA-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 FC0 "SYSTEMATIC NAME" ACDLabs 10.04 N-carboxy-L-phenylalanine FC0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-(carboxyamino)-3-phenyl-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 FC0 "Create component" 2010-05-11 EBI FC0 "Modify aromatic_flag" 2011-06-04 RCSB FC0 "Modify descriptor" 2011-06-04 RCSB FC0 "Modify one letter code" 2019-05-07 EBI FC0 "Modify backbone" 2023-11-03 PDBE #