data_FPR # _chem_comp.id FPR _chem_comp.name "(3S)-3-amino-4-oxo-7-phenylheptanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-11-19 _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 235.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FPR _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 1RHK _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 FPR N N N 0 1 N N N Y Y N 37.324 94.285 18.204 3.478 -1.810 -0.518 N3 FPR 1 FPR C C C 0 1 N N N Y N Y 35.979 92.919 16.740 1.320 -0.750 -0.165 C4 FPR 2 FPR O O O 0 1 N N N Y N Y 34.660 92.842 16.267 0.924 -1.438 -1.075 O4 FPR 3 FPR C5 C5 C 0 1 Y N N N N N 37.455 86.909 16.196 -3.977 1.241 -0.549 C5 FPR 4 FPR C6 C6 C 0 1 Y N N N N N 37.485 85.863 15.285 -5.258 1.033 -1.026 C6 FPR 5 FPR C7 C7 C 0 1 Y N N N N N 36.653 85.890 14.174 -6.027 0.004 -0.515 C7 FPR 6 FPR C8 C8 C 0 1 Y N N N N N 35.793 86.964 13.983 -5.515 -0.817 0.473 C8 FPR 7 FPR C9 C9 C 0 1 Y N N N N N 35.772 88.002 14.898 -4.234 -0.610 0.949 C9 FPR 8 FPR C11 C11 C 0 1 N N N N N N 36.374 91.590 17.379 0.343 0.055 0.652 C11 FPR 9 FPR OD2 OD2 O 0 1 N N N N N N 34.171 95.261 19.556 5.531 1.824 -0.229 OD11 FPR 10 FPR C21 C21 C 0 1 N N N N N N 36.152 90.464 16.410 -1.075 -0.175 0.124 C21 FPR 11 FPR OD1 OD1 O 0 1 N N N N N N 34.368 97.107 18.414 5.325 -0.160 0.722 OD21 FPR 12 FPR C31 C31 C 0 1 N N N N N N 36.600 89.134 16.994 -2.067 0.643 0.954 C31 FPR 13 FPR C41 C41 C 0 1 Y N N N N N 36.603 87.989 16.012 -3.463 0.416 0.434 C41 FPR 14 FPR CA CA C 0 1 N N S Y N N 35.968 93.923 17.833 2.792 -0.698 0.154 CA3 FPR 15 FPR CB CB C 0 1 N N N N N N 35.131 95.122 17.383 3.373 0.630 -0.335 CB3 FPR 16 FPR CG CG C 0 1 N N N N N N 34.515 95.879 18.537 4.814 0.735 0.091 CG3 FPR 17 FPR H H H 0 1 N N N Y Y N 37.299 94.961 18.940 3.158 -2.699 -0.165 HN3 FPR 18 FPR H2 H2 H 0 1 N Y N Y Y N 37.813 93.470 18.516 3.362 -1.755 -1.519 HN3A FPR 19 FPR H5 H5 H 0 1 N N N N N N 38.103 86.882 17.060 -3.376 2.045 -0.948 H5 FPR 20 FPR H6 H6 H 0 1 N N N N N N 38.154 85.030 15.440 -5.658 1.674 -1.797 H6 FPR 21 FPR H7 H7 H 0 1 N N N N N N 36.674 85.079 13.461 -7.028 -0.159 -0.887 H7 FPR 22 FPR H8 H8 H 0 1 N N N N N N 35.142 86.989 13.122 -6.116 -1.620 0.872 H8 FPR 23 FPR H9 H9 H 0 1 N N N N N N 35.101 88.834 14.744 -3.834 -1.251 1.720 H9 FPR 24 FPR H11 H11 H 0 1 N N N N N N 37.437 91.624 17.658 0.398 -0.256 1.695 H11 FPR 25 FPR H11A H11A H 0 0 N N N N N N 35.760 91.422 18.276 0.592 1.114 0.575 H11A FPR 26 FPR HD2 HD2 H 0 1 N N N N N N 33.797 95.868 20.184 6.452 1.846 0.067 HD11 FPR 27 FPR H21 H21 H 0 1 N N N N N N 35.079 90.405 16.174 -1.129 0.137 -0.919 H21 FPR 28 FPR H21A H21A H 0 0 N N N N N N 36.730 90.663 15.496 -1.323 -1.234 0.201 H21A FPR 29 FPR H31 H31 H 0 1 N N N N N N 37.627 89.259 17.368 -2.012 0.331 1.997 H31 FPR 30 FPR H31A H31A H 0 0 N N N N N N 35.910 88.875 17.811 -1.818 1.701 0.877 H31A FPR 31 FPR HA HA H 0 1 N N N Y N N 35.506 93.506 18.740 2.934 -0.782 1.231 H3 FPR 32 FPR HB2 HB2 H 0 1 N N N N N N 35.785 95.811 16.828 3.312 0.675 -1.423 HB3 FPR 33 FPR HB3 HB3 H 0 1 N N N N N N 34.319 94.754 16.738 2.805 1.455 0.095 HB31 FPR 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 FPR N H SING N N 1 FPR N H2 SING N N 2 FPR C C11 SING N N 3 FPR C CA SING N N 4 FPR O C DOUB N N 5 FPR C5 H5 SING N N 6 FPR C6 C5 DOUB Y N 7 FPR C6 H6 SING N N 8 FPR C7 C6 SING Y N 9 FPR C7 H7 SING N N 10 FPR C8 C7 DOUB Y N 11 FPR C8 C9 SING Y N 12 FPR C8 H8 SING N N 13 FPR C9 C41 DOUB Y N 14 FPR C9 H9 SING N N 15 FPR C11 H11 SING N N 16 FPR C11 H11A SING N N 17 FPR OD2 HD2 SING N N 18 FPR C21 C11 SING N N 19 FPR C21 C31 SING N N 20 FPR C21 H21 SING N N 21 FPR C21 H21A SING N N 22 FPR OD1 CG DOUB N N 23 FPR C31 H31 SING N N 24 FPR C31 H31A SING N N 25 FPR C41 C5 SING Y N 26 FPR C41 C31 SING N N 27 FPR CA N SING N N 28 FPR CA HA SING N N 29 FPR CB CA SING N N 30 FPR CB CG SING N N 31 FPR CB HB2 SING N N 32 FPR CB HB3 SING N N 33 FPR CG OD2 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 FPR SMILES ACDLabs 12.01 "O=C(O)CC(N)C(=O)CCCc1ccccc1" FPR SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1" FPR SMILES CACTVS 3.370 "N[CH](CC(O)=O)C(=O)CCCc1ccccc1" FPR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCCC(=O)[C@H](CC(=O)O)N" FPR SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCCC(=O)C(CC(=O)O)N" FPR InChI InChI 1.03 "InChI=1S/C13H17NO3/c14-11(9-13(16)17)12(15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,16,17)/t11-/m0/s1" FPR InChIKey InChI 1.03 QYEQYTJKGDCZPC-NSHDSACASA-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 FPR "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-amino-4-oxo-7-phenylheptanoic acid" FPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S)-3-azanyl-4-oxo-7-phenyl-heptanoic 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 FPR "Create component" 2003-11-19 RCSB FPR "Modify descriptor" 2011-06-04 RCSB FPR "Modify backbone" 2023-11-03 PDBE #