data_22G # _chem_comp.id 22G _chem_comp.name "N-[(2S)-2-amino-3-phenylpropyl]-L-tyrosine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C18 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 2013-08-23 _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 314.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 22G _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 4LP9 _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 22G CD1 CD1 C 0 1 Y N N N N N 33.649 -12.839 3.393 -2.628 1.129 -1.193 CD1 22G 1 22G CE1 CE1 C 0 1 Y N N N N N 33.826 -13.760 2.338 -2.778 2.483 -0.963 CE1 22G 2 22G CZ CZ C 0 1 Y N N N N N 34.477 -14.920 2.600 -3.564 2.923 0.092 CZ 22G 3 22G OH OH O 0 1 N N N N N N 34.631 -15.869 1.661 -3.714 4.254 0.320 OH 22G 4 22G CE2 CE2 C 0 1 Y N N N N N 34.943 -15.190 3.906 -4.197 2.002 0.914 CE2 22G 5 22G CD2 CD2 C 0 1 Y N N N N N 34.801 -14.235 4.917 -4.043 0.649 0.680 CD2 22G 6 22G CG CG C 0 1 Y N N N N N 34.106 -13.075 4.636 -3.260 0.213 -0.372 CG 22G 7 22G CB CB C 0 1 N N N N N N 33.997 -12.066 5.723 -3.099 -1.263 -0.629 CB 22G 8 22G C2 CA C 0 1 N N S Y N N 35.003 -10.878 5.517 -1.889 -1.787 0.147 CA 22G 9 22G C C1 C 0 1 N N N Y N Y 36.419 -11.375 5.277 -1.800 -3.283 -0.012 C1 22G 10 22G O O O 0 1 N N N Y N Y 36.962 -11.354 4.229 -0.818 -3.781 -0.509 O 22G 11 22G NAA NAA N 0 1 N N N Y N N 34.595 -10.083 4.391 -0.665 -1.166 -0.377 NAA 22G 12 22G CAN CAN C 0 1 N N N Y N N 35.040 -8.653 4.477 0.394 -1.148 0.641 CAN 22G 13 22G CA CAU C 0 1 N N S Y N N 35.763 -8.122 3.207 1.649 -0.495 0.060 CAU 22G 14 22G N N N 0 1 N N N Y Y N 34.910 -8.297 2.007 1.313 0.837 -0.459 N 22G 15 22G CAO CAO C 0 1 N N N N N N 36.082 -6.688 3.389 2.709 -0.363 1.156 CAO 22G 16 22G CAS CAS C 0 1 Y N N N N N 36.755 -5.963 2.308 3.987 0.166 0.558 CAS 22G 17 22G CAH CAH C 0 1 Y N N N N N 36.477 -4.611 2.103 4.210 1.529 0.499 CAH 22G 18 22G CAF CAF C 0 1 Y N N N N N 37.147 -3.921 1.124 5.382 2.015 -0.051 CAF 22G 19 22G CAE CAE C 0 1 Y N N N N N 38.177 -4.481 0.368 6.331 1.137 -0.541 CAE 22G 20 22G CAG CAG C 0 1 Y N N N N N 38.488 -5.823 0.575 6.108 -0.226 -0.482 CAG 22G 21 22G CAI CAI C 0 1 Y N N N N N 37.791 -6.517 1.587 4.938 -0.711 0.073 CAI 22G 22 22G H1 H1 H 0 1 N N N N N N 33.129 -11.913 3.195 -2.020 0.786 -2.017 H1 22G 23 22G H25 H2 H 0 1 N N N N N N 33.452 -13.546 1.348 -2.284 3.198 -1.604 H2 22G 24 22G H3 H3 H 0 1 N N N N N N 35.109 -16.603 2.028 -4.463 4.651 -0.144 H3 22G 25 22G H4 H4 H 0 1 N N N N N N 35.411 -16.138 4.124 -4.809 2.342 1.737 H4 22G 26 22G H5 H5 H 0 1 N N N N N N 35.225 -14.401 5.896 -4.535 -0.069 1.320 H5 22G 27 22G H6 H6 H 0 1 N N N N N N 32.972 -11.667 5.737 -3.996 -1.789 -0.302 H6 22G 28 22G H7 H7 H 0 1 N N N N N N 34.214 -12.554 6.685 -2.948 -1.432 -1.696 H7 22G 29 22G H8 H8 H 0 1 N N N Y N N 34.996 -10.263 6.429 -1.999 -1.539 1.202 H8 22G 30 22G OXT O1 O 0 1 N Y N Y N Y 36.964 -11.773 6.120 -2.812 -4.063 0.401 O1 22G 31 22G H10 H10 H 0 1 N N N Y N N 33.597 -10.101 4.335 -0.850 -0.236 -0.723 H10 22G 32 22G H12 H12 H 0 1 N N N Y N N 35.730 -8.559 5.329 0.055 -0.578 1.507 H12 22G 33 22G H13 H13 H 0 1 N N N Y N N 34.152 -8.028 4.653 0.623 -2.169 0.946 H13 22G 34 22G HA H14 H 0 1 N N N Y N N 36.696 -8.689 3.076 2.039 -1.113 -0.749 H14 22G 35 22G H H15 H 0 1 N N N Y Y N 34.697 -9.267 1.888 0.663 0.772 -1.228 H15 22G 36 22G H2 H16 H 0 1 N Y N Y Y N 34.061 -7.781 2.123 0.950 1.430 0.273 H16 22G 37 22G H18 H18 H 0 1 N N N N N N 36.727 -6.612 4.277 2.355 0.326 1.923 H18 22G 38 22G H19 H19 H 0 1 N N N N N N 35.131 -6.169 3.581 2.894 -1.340 1.602 H19 22G 39 22G H20 H20 H 0 1 N N N N N N 35.739 -4.110 2.712 3.469 2.215 0.882 H20 22G 40 22G H21 H21 H 0 1 N N N N N N 36.864 -2.897 0.930 5.557 3.079 -0.097 H21 22G 41 22G H22 H22 H 0 1 N N N N N N 38.718 -3.891 -0.357 7.245 1.516 -0.974 H22 22G 42 22G H23 H23 H 0 1 N N N N N N 39.240 -6.318 -0.021 6.849 -0.912 -0.865 H23 22G 43 22G H24 H24 H 0 1 N N N N N N 38.084 -7.533 1.808 4.764 -1.776 0.119 H24 22G 44 22G HXT H9 H 0 1 N Y N Y N Y 37.829 -12.046 5.838 -2.709 -5.017 0.278 H9 22G 45 # 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 22G CAE CAG DOUB Y N 1 22G CAE CAF SING Y N 2 22G CAG CAI SING Y N 3 22G CAF CAH DOUB Y N 4 22G CAI CAS DOUB Y N 5 22G OH CZ SING N N 6 22G N CA SING N N 7 22G CAH CAS SING Y N 8 22G CAS CAO SING N N 9 22G CE1 CZ DOUB Y N 10 22G CE1 CD1 SING Y N 11 22G CZ CE2 SING Y N 12 22G CA CAO SING N N 13 22G CA CAN SING N N 14 22G CD1 CG DOUB Y N 15 22G CE2 CD2 DOUB Y N 16 22G O C DOUB N N 17 22G NAA CAN SING N N 18 22G NAA C2 SING N N 19 22G CG CD2 SING Y N 20 22G CG CB SING N N 21 22G C C2 SING N N 22 22G C2 CB SING N N 23 22G CD1 H1 SING N N 24 22G CE1 H25 SING N N 25 22G OH H3 SING N N 26 22G CE2 H4 SING N N 27 22G CD2 H5 SING N N 28 22G CB H6 SING N N 29 22G CB H7 SING N N 30 22G C2 H8 SING N N 31 22G C OXT SING N N 32 22G NAA H10 SING N N 33 22G CAN H12 SING N N 34 22G CAN H13 SING N N 35 22G CA HA SING N N 36 22G N H SING N N 37 22G N H2 SING N N 38 22G CAO H18 SING N N 39 22G CAO H19 SING N N 40 22G CAH H20 SING N N 41 22G CAF H21 SING N N 42 22G CAE H22 SING N N 43 22G CAG H23 SING N N 44 22G CAI H24 SING N N 45 22G OXT HXT SING N N 46 # 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 22G SMILES ACDLabs 12.01 "O=C(O)C(NCC(N)Cc1ccccc1)Cc2ccc(O)cc2" 22G InChI InChI 1.03 "InChI=1S/C18H22N2O3/c19-15(10-13-4-2-1-3-5-13)12-20-17(18(22)23)11-14-6-8-16(21)9-7-14/h1-9,15,17,20-21H,10-12,19H2,(H,22,23)/t15-,17-/m0/s1" 22G InChIKey InChI 1.03 MFJJEJUIPHIACN-RDJZCZTQSA-N 22G SMILES_CANONICAL CACTVS 3.385 "N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(O)=O)Cc2ccccc2" 22G SMILES CACTVS 3.385 "N[CH](CN[CH](Cc1ccc(O)cc1)C(O)=O)Cc2ccccc2" 22G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@@H](CN[C@@H](Cc2ccc(cc2)O)C(=O)O)N" 22G SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(CNC(Cc2ccc(cc2)O)C(=O)O)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 22G "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-2-amino-3-phenylpropyl]-L-tyrosine" 22G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S)-2-azanyl-3-phenyl-propyl]amino]-3-(4-hydroxyphenyl)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 22G "Create component" 2013-08-23 RCSB 22G "Initial release" 2014-01-15 RCSB 22G "Modify backbone" 2023-11-03 PDBE #