data_5DW # _chem_comp.id 5DW _chem_comp.name 4-ethynyl-L-phenylalanine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-14 _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 189.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5DW _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 5DPJ _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 5DW C1 C1 C 0 1 N N N N N N -52.708 -9.844 15.407 4.383 0.010 -0.285 C1 5DW 1 5DW C2 C2 C 0 1 N N N N N N -53.529 -10.469 14.800 5.532 0.067 -0.519 C2 5DW 2 5DW N N N 0 1 N N N Y Y N -46.912 -7.142 16.739 -1.743 1.453 -0.816 N 5DW 3 5DW CA CA C 0 1 N N S Y N N -47.677 -6.221 17.501 -1.995 0.059 -0.426 CA 5DW 4 5DW C C C 0 1 N N N Y N Y -46.722 -5.349 18.286 -3.467 -0.132 -0.166 C 5DW 5 5DW O O O 0 1 N N N Y N Y -47.120 -4.700 19.286 -4.169 0.825 0.065 O 5DW 6 5DW CB CB C 0 1 N N N N N N -48.629 -6.974 18.414 -1.206 -0.265 0.844 CB 5DW 7 5DW CG CG C 0 1 Y N N N N N -49.701 -7.691 17.620 0.270 -0.194 0.550 CG 5DW 8 5DW CD1 CD1 C 0 1 Y N N N N N -50.613 -6.995 16.846 0.942 -1.322 0.115 CD1 5DW 9 5DW CD2 CD2 C 0 1 Y N N N N N -49.771 -9.077 17.665 0.947 1.002 0.712 CD2 5DW 10 5DW CE1 CE1 C 0 1 Y N N N N N -51.581 -7.682 16.124 2.292 -1.262 -0.161 CE1 5DW 11 5DW CE2 CE2 C 0 1 Y N N N N N -50.740 -9.765 16.949 2.299 1.074 0.444 CE2 5DW 12 5DW CZ CZ C 0 1 Y N N N N N -51.655 -9.072 16.182 2.981 -0.059 -0.001 CZ 5DW 13 5DW OXT O1 O 0 1 N Y N Y N Y -45.384 -5.331 17.842 -3.999 -1.364 -0.191 O1 5DW 14 5DW H1 H1 H 0 1 N N N N N N -54.256 -11.022 14.263 6.559 0.118 -0.727 H1 5DW 15 5DW H2 H2 H 0 1 N Y N Y Y N -47.526 -7.729 16.211 -2.202 1.673 -1.688 H2 5DW 16 5DW H H3 H 0 1 N N N Y Y N -46.312 -6.641 16.115 -2.028 2.090 -0.087 H3 5DW 17 5DW HA H5 H 0 1 N N N Y N N -48.268 -5.580 16.831 -1.679 -0.605 -1.230 H5 5DW 18 5DW H6 H6 H 0 1 N N N N N N -48.059 -7.714 18.995 -1.457 0.456 1.622 H6 5DW 19 5DW H7 H7 H 0 1 N N N N N N -49.108 -6.260 19.100 -1.461 -1.269 1.183 H7 5DW 20 5DW H8 H8 H 0 1 N N N N N N -50.572 -5.917 16.803 0.407 -2.253 -0.009 H8 5DW 21 5DW H9 H9 H 0 1 N N N N N N -49.062 -9.627 18.265 0.417 1.881 1.048 H9 5DW 22 5DW H10 H10 H 0 1 N N N N N N -52.282 -7.134 15.512 2.814 -2.143 -0.505 H10 5DW 23 5DW H11 H11 H 0 1 N N N N N N -50.778 -10.843 16.992 2.826 2.008 0.570 H11 5DW 24 5DW HXT H12 H 0 1 N Y N Y N Y -44.869 -4.768 18.409 -4.947 -1.436 -0.018 H12 5DW 25 # 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 5DW C2 C1 TRIP N N 1 5DW C1 CZ SING N N 2 5DW CE1 CZ DOUB Y N 3 5DW CE1 CD1 SING Y N 4 5DW CZ CE2 SING Y N 5 5DW N CA SING N N 6 5DW CD1 CG DOUB Y N 7 5DW CE2 CD2 DOUB Y N 8 5DW CA C SING N N 9 5DW CA CB SING N N 10 5DW CG CD2 SING Y N 11 5DW CG CB SING N N 12 5DW C O DOUB N N 13 5DW C OXT SING N N 14 5DW C2 H1 SING N N 15 5DW N H2 SING N N 16 5DW N H SING N N 17 5DW CA HA SING N N 18 5DW CB H6 SING N N 19 5DW CB H7 SING N N 20 5DW CD1 H8 SING N N 21 5DW CD2 H9 SING N N 22 5DW CE1 H10 SING N N 23 5DW CE2 H11 SING N N 24 5DW OXT HXT SING N N 25 # 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 5DW SMILES ACDLabs 12.01 "C(c1ccc(CC(N)C(=O)O)cc1)#C" 5DW InChI InChI 1.03 "InChI=1S/C11H11NO2/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14/h1,3-6,10H,7,12H2,(H,13,14)/t10-/m0/s1" 5DW InChIKey InChI 1.03 PPDNGMUGVMESGE-JTQLQIEISA-N 5DW SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccc(cc1)C#C)C(O)=O" 5DW SMILES CACTVS 3.385 "N[CH](Cc1ccc(cc1)C#C)C(O)=O" 5DW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C#Cc1ccc(cc1)C[C@@H](C(=O)O)N" 5DW SMILES "OpenEye OEToolkits" 1.9.2 "C#Cc1ccc(cc1)CC(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 5DW "SYSTEMATIC NAME" ACDLabs 12.01 4-ethynyl-L-phenylalanine 5DW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-3-(4-ethynylphenyl)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 5DW "Create component" 2015-09-14 RCSB 5DW "Initial release" 2016-02-03 RCSB 5DW "Modify backbone" 2023-11-03 PDBE #