data_IOY # _chem_comp.id IOY _chem_comp.name P-IODO-D-PHENYLALANINE _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 I N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 4-IODOPHENYLALANINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-09-14 _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 291.086 _chem_comp.one_letter_code F _chem_comp.three_letter_code IOY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XBU _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 IOY CG CG C 0 1 Y N N N N N 18.223 -15.723 -58.296 -1.524 -0.194 -0.624 CG IOY 1 IOY CD1 CD1 C 0 1 Y N N N N N 17.608 -16.455 -59.288 -0.838 -1.327 -0.230 CD1 IOY 2 IOY CE1 CE1 C 0 1 Y N N N N N 17.609 -17.803 -59.427 0.526 -1.269 -0.014 CE1 IOY 3 IOY CZ CZ C 0 1 Y N N N N N 18.296 -18.498 -58.462 1.204 -0.078 -0.193 CZ IOY 4 IOY I1 I1 I 0 1 N N N N N N 18.363 -20.536 -58.571 3.272 0.010 0.134 I1 IOY 5 IOY CE2 CE2 C 0 1 Y N N N N N 18.938 -17.825 -57.444 0.518 1.056 -0.588 CE2 IOY 6 IOY CD2 CD2 C 0 1 Y N N N N N 18.915 -16.455 -57.348 -0.845 0.997 -0.808 CD2 IOY 7 IOY CB CB C 0 1 N N N N N N 18.178 -14.214 -58.169 -3.011 -0.257 -0.860 CB IOY 8 IOY N N N 0 1 N N N Y Y N 16.950 -12.346 -57.005 -3.475 1.451 0.833 N IOY 9 IOY C C C 0 1 N N N Y N Y 15.743 -13.795 -58.380 -5.230 -0.121 0.239 C IOY 10 IOY OXT OXT O 0 1 N Y N Y N Y 14.676 -13.308 -58.036 -5.766 -1.351 0.276 OXT IOY 11 IOY O O O 0 1 N N N Y N Y 15.981 -14.248 -59.505 -5.936 0.840 0.043 O IOY 12 IOY CA CA C 0 1 N N R Y N N 16.932 -13.732 -57.422 -3.748 0.062 0.443 CA IOY 13 IOY HD1 HD1 H 0 1 N N N N N N 17.050 -15.897 -60.059 -1.368 -2.258 -0.090 HD1 IOY 14 IOY HE1 HE1 H 0 1 N N N N N N 17.088 -18.298 -60.264 1.062 -2.155 0.295 HE1 IOY 15 IOY HE2 HE2 H 0 1 N N N N N N 19.488 -18.401 -56.681 1.048 1.987 -0.727 HE2 IOY 16 IOY HD2 HD2 H 0 1 N N N N N N 19.444 -15.950 -56.522 -1.381 1.882 -1.117 HD2 IOY 17 IOY HB3 HB3 H 0 1 N N N N N N 19.108 -13.821 -57.696 -3.284 -1.257 -1.196 HB3 IOY 18 IOY HB2 HB2 H 0 1 N N N N N N 18.265 -13.722 -59.166 -3.290 0.471 -1.622 HB2 IOY 19 IOY H H H 0 1 N N N Y Y N 16.119 -12.024 -56.507 -2.471 1.554 0.856 H IOY 20 IOY H2 H2 H 0 1 N Y N Y Y N 17.130 -11.742 -57.807 -3.808 2.035 0.080 H2 IOY 21 IOY HXT HO H 0 1 N Y N Y N Y 14.493 -12.959 -57.171 -6.717 -1.469 0.146 HO IOY 22 IOY HA HA H 0 1 N N N Y N N 16.879 -14.387 -56.521 -3.403 -0.611 1.229 HA IOY 23 # 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 IOY CG CD1 DOUB Y N 1 IOY CG CD2 SING Y N 2 IOY CG CB SING N N 3 IOY CD1 CE1 SING Y N 4 IOY CD1 HD1 SING N N 5 IOY CE1 CZ DOUB Y N 6 IOY CE1 HE1 SING N N 7 IOY CZ I1 SING N N 8 IOY CZ CE2 SING Y N 9 IOY CE2 CD2 DOUB Y N 10 IOY CE2 HE2 SING N N 11 IOY CD2 HD2 SING N N 12 IOY CB CA SING N N 13 IOY CB HB3 SING N N 14 IOY CB HB2 SING N N 15 IOY N CA SING N N 16 IOY N H SING N N 17 IOY N H2 SING N N 18 IOY C OXT SING N N 19 IOY C O DOUB N N 20 IOY C CA SING N N 21 IOY OXT HXT SING N N 22 IOY CA HA SING N N 23 # 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 IOY SMILES ACDLabs 10.04 "Ic1ccc(cc1)CC(C(=O)O)N" IOY SMILES_CANONICAL CACTVS 3.341 "N[C@H](Cc1ccc(I)cc1)C(O)=O" IOY SMILES CACTVS 3.341 "N[CH](Cc1ccc(I)cc1)C(O)=O" IOY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@H](C(=O)O)N)I" IOY SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(=O)O)N)I" IOY InChI InChI 1.03 "InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1" IOY InChIKey InChI 1.03 PZNQZSRPDOEBMS-MRVPVSSYSA-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 IOY "SYSTEMATIC NAME" ACDLabs 10.04 4-iodo-D-phenylalanine IOY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(4-iodophenyl)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 IOY "Create component" 2004-09-14 RCSB IOY "Modify descriptor" 2011-06-04 RCSB IOY "Modify synonyms" 2020-06-05 PDBE IOY "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IOY _pdbx_chem_comp_synonyms.name 4-IODOPHENYLALANINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #