data_HJY # _chem_comp.id HJY _chem_comp.name 4-iodo-N-methyl-D-phenylalanine _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H12 I N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-09 _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 305.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJY _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 6E00 _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 HJY CN CN C 0 1 N N N N N N 5.010 85.582 74.532 -3.585 -2.215 -1.188 CN HJY 1 HJY N N N 0 1 N N N Y Y N 5.737 86.642 75.237 -3.359 -1.423 0.029 N HJY 2 HJY CA CA C 0 1 N N R Y N N 7.165 86.373 75.388 -3.583 0.006 -0.224 CA HJY 3 HJY CB CB C 0 1 N N N N N N 7.802 87.377 76.364 -2.792 0.834 0.791 CB HJY 4 HJY CG CG C 0 1 Y N N N N N 9.309 87.328 76.314 -1.317 0.618 0.575 CG HJY 5 HJY CD1 CD1 C 0 1 Y N N N N N 9.978 86.138 76.554 -0.617 1.438 -0.291 CD1 HJY 6 HJY CE1 CE1 C 0 1 Y N N N N N 11.358 86.061 76.481 0.736 1.239 -0.489 CE1 HJY 7 HJY CZ CZ C 0 1 Y N N N N N 12.083 87.188 76.147 1.391 0.221 0.179 CZ HJY 8 HJY I I I 0 1 N N N N N N 14.180 87.064 76.025 3.442 -0.080 -0.120 I HJY 9 HJY CE2 CE2 C 0 1 Y N N N N N 11.439 88.387 75.893 0.691 -0.599 1.046 CE2 HJY 10 HJY CD2 CD2 C 0 1 Y N N N N N 10.055 88.446 75.973 -0.661 -0.397 1.248 CD2 HJY 11 HJY C C C 0 1 N N N Y N Y 7.937 86.416 74.067 -5.052 0.316 -0.090 C HJY 12 HJY O O O 0 1 N N N Y N Y 7.915 87.419 73.353 -5.752 -0.371 0.614 O HJY 13 HJY HN12 HN12 H 0 0 N N N N N N 3.947 85.853 74.457 -4.618 -2.094 -1.513 HN12 HJY 14 HJY HN13 HN13 H 0 0 N N N N N N 5.429 85.459 73.522 -2.913 -1.872 -1.975 HN13 HJY 15 HJY HN11 HN11 H 0 0 N N N N N N 5.109 84.638 75.088 -3.391 -3.267 -0.978 HN11 HJY 16 HJY H H2 H 0 1 N N N Y Y N 5.628 87.494 74.725 -3.938 -1.751 0.787 H2 HJY 17 HJY HA HA H 0 1 N N N Y N N 7.289 85.367 75.816 -3.250 0.253 -1.233 HA HJY 18 HJY HB1 HB1 H 0 1 N N N N N N 7.470 88.391 76.098 -3.027 1.890 0.660 HB1 HJY 19 HJY HB2 HB2 H 0 1 N N N N N N 7.472 87.139 77.386 -3.061 0.524 1.801 HB2 HJY 20 HJY HD1 HD1 H 0 1 N N N N N N 9.411 85.253 76.803 -1.128 2.233 -0.813 HD1 HJY 21 HJY HE1 HE1 H 0 1 N N N N N N 11.863 85.128 76.683 1.283 1.879 -1.166 HE1 HJY 22 HJY HE2 HE2 H 0 1 N N N N N N 12.008 89.268 75.635 1.203 -1.392 1.571 HE2 HJY 23 HJY HD2 HD2 H 0 1 N N N N N N 9.550 89.378 75.766 -1.208 -1.037 1.924 HD2 HJY 24 HJY OXT OXT O 0 1 N Y N Y N Y 8.484 85.593 73.770 -5.582 1.355 -0.754 OXT HJY 25 HJY HXT HXT H 0 1 N Y N Y N Y 8.902 85.774 72.936 -6.528 1.515 -0.636 HXT HJY 26 # 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 HJY O C DOUB N N 1 HJY C CA SING N N 2 HJY CN N SING N N 3 HJY N CA SING N N 4 HJY CA CB SING N N 5 HJY CE2 CD2 DOUB Y N 6 HJY CE2 CZ SING Y N 7 HJY CD2 CG SING Y N 8 HJY I CZ SING N N 9 HJY CZ CE1 DOUB Y N 10 HJY CG CB SING N N 11 HJY CG CD1 DOUB Y N 12 HJY CE1 CD1 SING Y N 13 HJY CN HN12 SING N N 14 HJY CN HN13 SING N N 15 HJY CN HN11 SING N N 16 HJY N H SING N N 17 HJY CA HA SING N N 18 HJY CB HB1 SING N N 19 HJY CB HB2 SING N N 20 HJY CD1 HD1 SING N N 21 HJY CE1 HE1 SING N N 22 HJY CE2 HE2 SING N N 23 HJY CD2 HD2 SING N N 24 HJY C OXT SING N N 25 HJY OXT HXT SING N N 26 # 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 HJY SMILES ACDLabs 12.01 "CNC(Cc1ccc(I)cc1)C(O)=O" HJY InChI InChI 1.03 "InChI=1S/C10H12INO2/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3,(H,13,14)/t9-/m1/s1" HJY InChIKey InChI 1.03 CAHSXUAIDOEVFH-SECBINFHSA-N HJY SMILES_CANONICAL CACTVS 3.385 "CN[C@H](Cc1ccc(I)cc1)C(O)=O" HJY SMILES CACTVS 3.385 "CN[CH](Cc1ccc(I)cc1)C(O)=O" HJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN[C@H](Cc1ccc(cc1)I)C(=O)O" HJY SMILES "OpenEye OEToolkits" 2.0.6 "CNC(Cc1ccc(cc1)I)C(=O)O" # 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 HJY "SYSTEMATIC NAME" ACDLabs 12.01 4-iodo-N-methyl-D-phenylalanine HJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-3-(4-iodophenyl)-2-(methylamino)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 HJY "Create component" 2018-07-09 RCSB HJY "Initial release" 2018-10-17 RCSB HJY "Modify backbone" 2023-11-03 PDBE #