data_3NF # _chem_comp.id 3NF _chem_comp.name N-acetyl-L-tyrosine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H13 N O4" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 223.225 _chem_comp.one_letter_code Y _chem_comp.three_letter_code 3NF _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 ? _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.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 3NF O1 O1 O 0 1 N N N 12.832 -34.568 10.065 -2.071 1.676 -1.458 O1 3NF 1 3NF C2 C2 C 0 1 N N N 12.467 -34.943 8.960 -1.702 1.863 -0.317 C2 3NF 2 3NF C3 C3 C 0 1 N N N 13.270 -35.881 8.105 -1.686 3.259 0.250 C3 3NF 3 3NF N4 N4 N 0 1 N N N 11.314 -34.536 8.446 -1.313 0.822 0.444 N4 3NF 4 3NF C5 C5 C 0 1 N N S 10.511 -33.553 9.146 -1.334 -0.536 -0.106 C5 3NF 5 3NF C6 C6 C 0 1 N N N 9.912 -34.135 10.408 -2.714 -1.121 0.054 C6 3NF 6 3NF O7 O7 O 0 1 N N N 9.506 -35.320 10.391 -3.589 -0.471 0.575 O7 3NF 7 3NF OXT O8 O 0 1 N Y N 9.843 -33.431 11.445 -2.970 -2.365 -0.381 OXT 3NF 8 3NF C9 C9 C 0 1 N N N 9.493 -33.015 8.135 -0.322 -1.406 0.642 C9 3NF 9 3NF C10 C10 C 0 1 Y N N 8.323 -32.282 8.743 1.071 -0.892 0.382 C10 3NF 10 3NF C11 C11 C 0 1 Y N N 7.267 -33.025 9.240 1.793 -1.372 -0.695 C11 3NF 11 3NF C12 C12 C 0 1 Y N N 6.172 -32.382 9.794 3.070 -0.903 -0.936 C12 3NF 12 3NF C13 C13 C 0 1 Y N N 6.130 -30.998 9.837 3.627 0.051 -0.097 C13 3NF 13 3NF C14 C14 C 0 1 Y N N 7.178 -30.238 9.332 2.900 0.531 0.983 C14 3NF 14 3NF C15 C15 C 0 1 Y N N 8.283 -30.888 8.781 1.622 0.063 1.216 C15 3NF 15 3NF O16 O16 O 0 1 N N N 5.040 -30.406 10.383 4.884 0.513 -0.331 O16 3NF 16 3NF H3 H3 H 0 1 N N N 14.198 -36.153 8.630 -2.647 3.472 0.719 H3 3NF 17 3NF H3A H3A H 0 1 N N N 12.682 -36.789 7.905 -0.893 3.340 0.994 H3A 3NF 18 3NF H3B H3B H 0 1 N N N 13.518 -35.388 7.154 -1.506 3.975 -0.552 H3B 3NF 19 3NF H2 HN4 H 0 1 N Y N 10.998 -34.908 7.573 -1.018 0.971 1.356 H2 3NF 20 3NF H5 H5 H 0 1 N N N 11.112 -32.708 9.513 -1.074 -0.504 -1.164 H5 3NF 21 3NF HXT HO8 H 0 1 N Y N 9.455 -33.939 12.148 -3.870 -2.697 -0.256 HXT 3NF 22 3NF H9 H9 H 0 1 N N N 10.019 -32.313 7.471 -0.529 -1.366 1.712 H9 3NF 23 3NF H9A H9A H 0 1 N N N 9.095 -33.872 7.572 -0.400 -2.436 0.294 H9A 3NF 24 3NF H11 H11 H 0 1 N N N 7.296 -34.104 9.196 1.359 -2.115 -1.348 H11 3NF 25 3NF H12 H12 H 0 1 N N N 5.351 -32.960 10.192 3.634 -1.279 -1.777 H12 3NF 26 3NF H14 H14 H 0 1 N N N 7.138 -29.159 9.365 3.332 1.274 1.637 H14 3NF 27 3NF H15 H15 H 0 1 N N N 9.106 -30.313 8.384 1.054 0.440 2.053 H15 3NF 28 3NF HO16 HO16 H 0 0 N N N 5.141 -29.462 10.348 4.916 1.288 -0.909 HO16 3NF 29 # 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 3NF C2 O1 DOUB N N 1 3NF C3 C2 SING N N 2 3NF N4 C2 SING N N 3 3NF C3 H3 SING N N 4 3NF C3 H3A SING N N 5 3NF C3 H3B SING N N 6 3NF N4 C5 SING N N 7 3NF N4 H2 SING N N 8 3NF C9 C5 SING N N 9 3NF C5 C6 SING N N 10 3NF C5 H5 SING N N 11 3NF O7 C6 DOUB N N 12 3NF C6 OXT SING N N 13 3NF OXT HXT SING N N 14 3NF C9 C10 SING N N 15 3NF C9 H9 SING N N 16 3NF C9 H9A SING N N 17 3NF C10 C15 DOUB Y N 18 3NF C10 C11 SING Y N 19 3NF C11 C12 DOUB Y N 20 3NF C11 H11 SING N N 21 3NF C12 C13 SING Y N 22 3NF C12 H12 SING N N 23 3NF C14 C13 DOUB Y N 24 3NF C13 O16 SING N N 25 3NF C15 C14 SING Y N 26 3NF C14 H14 SING N N 27 3NF C15 H15 SING N N 28 3NF O16 HO16 SING N N 29 # 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 3NF SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)C)Cc1ccc(O)cc1" 3NF SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O" 3NF SMILES CACTVS 3.370 "CC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O" 3NF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O" 3NF SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC(Cc1ccc(cc1)O)C(=O)O" 3NF InChI InChI 1.03 "InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1" 3NF InChIKey InChI 1.03 CAHKINHBCWCHCF-JTQLQIEISA-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 3NF "SYSTEMATIC NAME" ACDLabs 12.01 N-acetyl-L-tyrosine 3NF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-acetamido-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 3NF "Create component" 2010-06-11 RCSB 3NF "Modify aromatic_flag" 2011-06-04 RCSB 3NF "Modify descriptor" 2011-06-04 RCSB #