data_U2X # _chem_comp.id U2X _chem_comp.name "O-(cyclohexylmethyl)-L-tyrosine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C16 H23 N O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-12 _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 277.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U2X _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3VEI _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 U2X N N N 0 1 N N N Y Y N 14.471 32.830 -10.068 4.306 0.933 1.337 N U2X 1 U2X C C C 0 1 N N N Y N Y 16.714 32.149 -10.988 5.863 -0.489 0.129 C U2X 2 U2X O O O 0 1 N N N Y N Y 16.183 31.398 -11.813 6.687 0.377 0.301 O U2X 3 U2X CA CA C 0 1 N N S Y N N 15.952 32.702 -9.822 4.411 -0.218 0.431 CA U2X 4 U2X CB CB C 0 1 N N N N N N 16.294 31.908 -8.614 3.669 0.089 -0.871 CB U2X 5 U2X CG CG C 0 1 Y N N N N N 15.553 32.200 -7.353 2.197 0.239 -0.587 CG U2X 6 U2X CD1 CD1 C 0 1 Y N N N N N 15.470 33.537 -6.776 1.678 1.481 -0.269 CD1 U2X 7 U2X CD2 CD2 C 0 1 Y N N N N N 14.912 31.193 -6.747 1.365 -0.864 -0.650 CD2 U2X 8 U2X CE1 CE1 C 0 1 Y N N N N N 14.815 33.715 -5.643 0.329 1.621 -0.007 CE1 U2X 9 U2X CE2 CE2 C 0 1 Y N N N N N 14.214 31.385 -5.569 0.015 -0.729 -0.389 CE2 U2X 10 U2X CZ CZ C 0 1 Y N N N N N 14.147 32.625 -5.007 -0.506 0.515 -0.064 CZ U2X 11 U2X OH OH O 0 1 N N N N N N 13.416 32.794 -3.798 -1.834 0.650 0.193 OH U2X 12 U2X C7 C7 C 0 1 N N N N N N 13.867 33.774 -2.864 -2.633 -0.532 0.116 C7 U2X 13 U2X C1 C1 C 0 1 N N N N N N 13.057 33.930 1.012 -6.095 1.094 -0.329 C1 U2X 14 U2X C2 C2 C 0 1 N N N N N N 13.297 34.526 -0.348 -4.639 0.747 -0.647 C2 U2X 15 U2X C3 C3 C 0 1 N N N N N N 13.973 33.615 -1.344 -4.089 -0.185 0.435 C3 U2X 16 U2X C4 C4 C 0 1 N N N N N N 14.492 32.262 -1.011 -4.922 -1.468 0.475 C4 U2X 17 U2X C5 C5 C 0 1 N N N N N N 14.382 31.949 0.425 -6.378 -1.121 0.793 C5 U2X 18 U2X C6 C6 C 0 1 N N N N N N 13.129 32.468 1.029 -6.928 -0.189 -0.288 C6 U2X 19 U2X H H1 H 0 1 N N N Y Y N 14.028 33.203 -9.253 4.710 1.759 0.922 H1 U2X 20 U2X H2 H2 H 0 1 N Y N Y Y N 14.314 33.443 -10.843 3.347 1.095 1.606 H2 U2X 21 U2X HA HA H 0 1 N N N Y N N 16.331 33.720 -9.652 3.968 -1.094 0.903 HA U2X 22 U2X HB2 HB2 H 0 1 N N N N N N 16.121 30.850 -8.858 4.052 1.016 -1.299 HB2 U2X 23 U2X HB3 HB3 H 0 1 N N N N N N 17.363 32.067 -8.410 3.821 -0.727 -1.578 HB3 U2X 24 U2X HD11 HD11 H 0 0 N N N N N N 15.940 34.374 -7.271 2.329 2.342 -0.224 HD11 U2X 25 U2X HD21 HD21 H 0 0 N N N N N N 14.941 30.208 -7.188 1.772 -1.832 -0.902 HD21 U2X 26 U2X HE11 HE11 H 0 0 N N N N N N 14.784 34.696 -5.192 -0.076 2.591 0.241 HE11 U2X 27 U2X HE21 HE21 H 0 0 N N N N N N 13.721 30.550 -5.093 -0.633 -1.591 -0.439 HE21 U2X 28 U2X H72 H72 H 0 1 N N N N N N 14.884 34.034 -3.194 -2.570 -0.949 -0.889 H72 U2X 29 U2X H71 H71 H 0 1 N N N N N N 13.201 34.637 -3.014 -2.268 -1.265 0.836 H71 U2X 30 U2X H11 H11 H 0 1 N N N N N N 13.816 34.324 1.704 -6.146 1.591 0.640 H11 U2X 31 U2X H12 H12 H 0 1 N N N N N N 12.056 34.233 1.354 -6.487 1.758 -1.099 H12 U2X 32 U2X H21 H21 H 0 1 N N N N N N 13.928 35.418 -0.221 -4.588 0.250 -1.616 H21 U2X 33 U2X H22 H22 H 0 1 N N N N N N 12.323 34.822 -0.765 -4.046 1.661 -0.676 H22 U2X 34 U2X H31 H31 H 0 1 N N N N N N 14.952 34.110 -1.270 -4.140 0.312 1.403 H31 U2X 35 U2X H41 H41 H 0 1 N N N N N N 13.918 31.515 -1.579 -4.870 -1.965 -0.494 H41 U2X 36 U2X H42 H42 H 0 1 N N N N N N 15.551 32.210 -1.303 -4.530 -2.132 1.245 H42 U2X 37 U2X H51 H51 H 0 1 N N N N N N 14.407 30.856 0.550 -6.971 -2.034 0.822 H51 U2X 38 U2X H52 H52 H 0 1 N N N N N N 15.238 32.398 0.950 -6.429 -0.624 1.762 H52 U2X 39 U2X H61 H61 H 0 1 N N N N N N 12.274 32.067 0.465 -7.965 0.058 -0.061 H61 U2X 40 U2X H62 H62 H 0 1 N N N N N N 13.073 32.125 2.073 -6.877 -0.686 -1.257 H62 U2X 41 U2X OXT OXT O 0 1 N Y N Y N Y ? ? ? 6.240 -1.692 -0.330 OXT U2X 42 U2X HXT H3 H 0 1 N Y N Y N Y ? ? ? 7.181 -1.819 -0.509 H3 U2X 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 U2X O C DOUB N N 1 U2X C CA SING N N 2 U2X N CA SING N N 3 U2X CA CB SING N N 4 U2X CB CG SING N N 5 U2X CG CD1 DOUB Y N 6 U2X CG CD2 SING Y N 7 U2X CD1 CE1 SING Y N 8 U2X CD2 CE2 DOUB Y N 9 U2X CE1 CZ DOUB Y N 10 U2X CE2 CZ SING Y N 11 U2X CZ OH SING N N 12 U2X OH C7 SING N N 13 U2X C7 C3 SING N N 14 U2X C3 C4 SING N N 15 U2X C3 C2 SING N N 16 U2X C4 C5 SING N N 17 U2X C2 C1 SING N N 18 U2X C5 C6 SING N N 19 U2X C1 C6 SING N N 20 U2X N H SING N N 21 U2X N H2 SING N N 22 U2X CA HA SING N N 23 U2X CB HB2 SING N N 24 U2X CB HB3 SING N N 25 U2X CD1 HD11 SING N N 26 U2X CD2 HD21 SING N N 27 U2X CE1 HE11 SING N N 28 U2X CE2 HE21 SING N N 29 U2X C7 H72 SING N N 30 U2X C7 H71 SING N N 31 U2X C1 H11 SING N N 32 U2X C1 H12 SING N N 33 U2X C2 H21 SING N N 34 U2X C2 H22 SING N N 35 U2X C3 H31 SING N N 36 U2X C4 H41 SING N N 37 U2X C4 H42 SING N N 38 U2X C5 H51 SING N N 39 U2X C5 H52 SING N N 40 U2X C6 H61 SING N N 41 U2X C6 H62 SING N N 42 U2X C OXT SING N N 43 U2X 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 U2X SMILES ACDLabs 12.01 "O=C(O)C(N)Cc2ccc(OCC1CCCCC1)cc2" U2X InChI InChI 1.03 "InChI=1S/C16H23NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h6-9,13,15H,1-5,10-11,17H2,(H,18,19)/t15-/m0/s1" U2X InChIKey InChI 1.03 ZMSRPKLDTYMXDT-HNNXBMFYSA-N U2X SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccc(OCC2CCCCC2)cc1)C(O)=O" U2X SMILES CACTVS 3.385 "N[CH](Cc1ccc(OCC2CCCCC2)cc1)C(O)=O" U2X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C[C@@H](C(=O)O)N)OCC2CCCCC2" U2X SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CC(C(=O)O)N)OCC2CCCCC2" # 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 U2X "SYSTEMATIC NAME" ACDLabs 12.01 "O-(cyclohexylmethyl)-L-tyrosine" U2X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-[4-(cyclohexylmethoxy)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 U2X "Create component" 2012-01-12 RCSB U2X "Modify linking type" 2014-01-23 RCSB U2X "Modify leaving atom flag" 2014-10-01 RCSB U2X "Modify backbone" 2023-11-03 PDBE #