data_F7P # _chem_comp.id F7P _chem_comp.name "1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C16 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-09 _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 290.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F7P _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 6CN8 _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 F7P CB CB C 0 1 N N N N N N -16.405 19.893 -28.835 -2.127 0.505 -0.818 CB F7P 1 F7P CA CA C 0 1 N N S Y N N -14.903 20.303 -28.854 -2.945 0.587 0.472 CA F7P 2 F7P C C C 0 1 N N N Y N Y -14.373 20.108 -30.184 -4.301 1.170 0.171 C F7P 3 F7P O O O 0 1 N N N Y N Y -14.922 20.867 -31.063 -5.259 0.443 0.052 O F7P 4 F7P N N N 0 1 N N N Y Y N -14.834 21.584 -28.277 -3.105 -0.760 1.036 N F7P 5 F7P C5 C5 C 0 1 N N N N N N -19.770 16.685 -31.899 4.148 2.612 0.591 C5 F7P 6 F7P C4 C4 C 0 1 N N R N N N -18.787 15.499 -31.818 2.782 2.072 0.163 C4 F7P 7 F7P C2 C2 C 0 1 N N N N N N -16.487 14.550 -31.987 3.200 0.126 1.673 C2 F7P 8 F7P CG CG C 0 1 Y N N N N N -16.657 18.400 -29.330 -0.730 0.038 -0.499 CG F7P 9 F7P CD1 CD1 C 0 1 Y N N N N N -16.843 17.957 -30.592 0.342 0.815 -0.282 CD1 F7P 10 F7P CD2 CD2 C 0 1 Y N N N N N -16.808 17.209 -28.452 -0.287 -1.352 -0.360 CD2 F7P 11 F7P NE1 NE1 N 0 1 Y N N N N N -17.030 16.625 -30.637 1.437 0.038 -0.021 NE1 F7P 12 F7P CE2 CE2 C 0 1 Y N N N N N -17.070 16.112 -29.329 1.087 -1.293 -0.060 CE2 F7P 13 F7P CE3 CE3 C 0 1 Y N N N N N -16.723 17.079 -27.058 -0.925 -2.589 -0.462 CE3 F7P 14 F7P CZ2 CZ2 C 0 1 Y N N N N N -17.235 14.862 -28.766 1.794 -2.476 0.126 CZ2 F7P 15 F7P CZ3 CZ3 C 0 1 Y N N N N N -16.902 15.812 -26.556 -0.212 -3.738 -0.271 CZ3 F7P 16 F7P CH2 CH2 C 0 1 Y N N N N N -17.205 14.739 -27.393 1.145 -3.686 0.017 CH2 F7P 17 F7P C1 C1 C 0 1 N N N N N N -17.296 15.801 -31.857 2.782 0.546 0.262 C1 F7P 18 F7P C3 C3 C 0 1 N N N N N N -16.894 16.579 -33.179 3.769 -0.031 -0.754 C3 F7P 19 F7P O6 O6 O 0 1 N N N N N N -19.108 14.800 -33.005 2.517 2.462 -1.186 O6 F7P 20 F7P OXT O1 O 0 1 N Y N Y N Y -13.460 19.324 -30.549 -4.446 2.498 0.035 O1 F7P 21 F7P H1 H1 H 0 1 N N N N N N -16.962 20.577 -29.492 -2.598 -0.199 -1.503 H1 F7P 22 F7P H3 H2 H 0 1 N N N N N N -16.780 19.987 -27.805 -2.083 1.490 -1.283 H2 F7P 23 F7P HA H3 H 0 1 N N N Y N N -14.384 19.601 -28.185 -2.427 1.222 1.191 H3 F7P 24 F7P H H4 H 0 1 N N N Y Y N -15.238 21.560 -27.362 -3.583 -1.369 0.389 H4 F7P 25 F7P H2 H5 H 0 1 N Y N Y Y N -13.878 21.869 -28.212 -2.214 -1.148 1.306 H5 F7P 26 F7P H7 H7 H 0 1 N N N N N N -19.635 17.334 -31.021 4.318 2.378 1.642 H7 F7P 27 F7P H8 H8 H 0 1 N N N N N N -19.574 17.262 -32.815 4.927 2.149 -0.015 H8 F7P 28 F7P H9 H9 H 0 1 N Y N N N N -20.802 16.305 -31.919 4.173 3.692 0.451 H9 F7P 29 F7P H10 H10 H 0 1 N N N N N N -19.018 14.896 -30.928 2.010 2.479 0.816 H10 F7P 30 F7P H11 H11 H 0 1 N N N N N N -16.672 13.901 -31.118 2.496 0.538 2.397 H11 F7P 31 F7P H12 H12 H 0 1 N N N N N N -16.775 14.021 -32.907 3.200 -0.961 1.744 H12 F7P 32 F7P H13 H13 H 0 1 N N N N N N -15.418 14.807 -32.032 4.200 0.504 1.883 H13 F7P 33 F7P H14 H14 H 0 1 N N N N N N -16.842 18.596 -31.463 0.341 1.895 -0.311 H14 F7P 34 F7P H15 H15 H 0 1 N N N N N N -16.528 17.925 -26.416 -1.980 -2.637 -0.691 H15 F7P 35 F7P H16 H16 H 0 1 N N N N N N -17.385 13.994 -29.391 2.849 -2.446 0.356 H16 F7P 36 F7P H17 H17 H 0 1 N N N N N N -16.806 15.645 -25.493 -0.706 -4.695 -0.350 H17 F7P 37 F7P H18 H18 H 0 1 N N N N N N -17.424 13.778 -26.951 1.696 -4.604 0.162 H18 F7P 38 F7P H19 H19 H 0 1 N N N N N N -17.427 17.540 -33.216 3.770 -1.119 -0.684 H19 F7P 39 F7P H20 H20 H 0 1 N N N N N N -15.809 16.761 -33.181 3.472 0.268 -1.760 H20 F7P 40 F7P H21 H21 H 0 1 N N N N N N -17.166 15.975 -34.057 4.770 0.347 -0.544 H21 F7P 41 F7P H22 H22 H 0 1 N N N N N N -18.559 14.028 -33.077 2.502 3.419 -1.324 H22 F7P 42 F7P HXT H23 H 0 1 N Y N Y N Y -13.310 19.424 -31.482 -5.335 2.825 -0.158 H23 F7P 43 # 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 F7P C3 C1 SING N N 1 F7P O6 C4 SING N N 2 F7P C2 C1 SING N N 3 F7P C5 C4 SING N N 4 F7P C1 C4 SING N N 5 F7P C1 NE1 SING N N 6 F7P O C DOUB N N 7 F7P NE1 CD1 SING Y N 8 F7P NE1 CE2 SING Y N 9 F7P CD1 CG DOUB Y N 10 F7P C CA SING N N 11 F7P CG CB SING N N 12 F7P CG CD2 SING Y N 13 F7P CE2 CZ2 DOUB Y N 14 F7P CE2 CD2 SING Y N 15 F7P CA CB SING N N 16 F7P CA N SING N N 17 F7P CZ2 CH2 SING Y N 18 F7P CD2 CE3 DOUB Y N 19 F7P CH2 CZ3 DOUB Y N 20 F7P CE3 CZ3 SING Y N 21 F7P C OXT SING N N 22 F7P CB H1 SING N N 23 F7P CB H3 SING N N 24 F7P CA HA SING N N 25 F7P N H SING N N 26 F7P N H2 SING N N 27 F7P C5 H7 SING N N 28 F7P C5 H8 SING N N 29 F7P C5 H9 SING N N 30 F7P C4 H10 SING N N 31 F7P C2 H11 SING N N 32 F7P C2 H12 SING N N 33 F7P C2 H13 SING N N 34 F7P CD1 H14 SING N N 35 F7P CE3 H15 SING N N 36 F7P CZ2 H16 SING N N 37 F7P CZ3 H17 SING N N 38 F7P CH2 H18 SING N N 39 F7P C3 H19 SING N N 40 F7P C3 H20 SING N N 41 F7P C3 H21 SING N N 42 F7P O6 H22 SING N N 43 F7P OXT HXT SING N N 44 # 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 F7P SMILES ACDLabs 12.01 "C(C(N)C(O)=O)c2c1ccccc1n(c2)C(C(C)O)(C)C" F7P InChI InChI 1.03 "InChI=1S/C16H22N2O3/c1-10(19)16(2,3)18-9-11(8-13(17)15(20)21)12-6-4-5-7-14(12)18/h4-7,9-10,13,19H,8,17H2,1-3H3,(H,20,21)/t10-,13+/m1/s1" F7P InChIKey InChI 1.03 AMVINRFZGUCXTO-MFKMUULPSA-N F7P SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)C(C)(C)n1cc(C[C@H](N)C(O)=O)c2ccccc12" F7P SMILES CACTVS 3.385 "C[CH](O)C(C)(C)n1cc(C[CH](N)C(O)=O)c2ccccc12" F7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(C)(C)n1cc(c2c1cccc2)C[C@@H](C(=O)O)N)O" F7P SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(C)(C)n1cc(c2c1cccc2)CC(C(=O)O)N)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 F7P "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan" F7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-3-[1-[(3~{R})-2-methyl-3-oxidanyl-butan-2-yl]indol-3-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 F7P "Create component" 2018-03-09 RCSB F7P "Initial release" 2019-06-05 RCSB F7P "Modify backbone" 2023-11-03 PDBE #