data_33S # _chem_comp.id 33S _chem_comp.name 3-iodo-L-phenylalanine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 I N O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-13 _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 ? _chem_comp.three_letter_code 33S _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 4TQD _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 33S CZ CZ C 0 1 Y N N N N N 6.618 47.087 30.455 -1.197 2.001 0.052 CZ 33S 1 33S CE2 CE2 C 0 1 Y N N N N N 5.776 46.022 30.706 -0.064 2.782 -0.081 CE2 33S 2 33S CD2 CD2 C 0 1 Y N N N N N 6.292 44.768 30.979 1.149 2.194 -0.386 CD2 33S 3 33S N N N 0 1 N N N Y Y N 7.015 43.259 33.548 3.612 1.025 1.150 N 33S 4 33S CA CA C 0 1 N N S Y N N 8.306 42.930 32.883 3.276 -0.194 0.402 CA 33S 5 33S CB CB C 0 1 N N N N N N 8.230 43.205 31.379 2.552 0.184 -0.892 CB 33S 6 33S CG CG C 0 1 Y N N N N N 7.660 44.552 30.998 1.230 0.825 -0.559 CG 33S 7 33S CD1 CD1 C 0 1 Y N N N N N 8.504 45.619 30.716 0.097 0.044 -0.426 CD1 33S 8 33S CE1 CE1 C 0 1 Y N N N N N 7.976 46.873 30.477 -1.117 0.632 -0.121 CE1 33S 9 33S I1 I1 I 0 1 N N N N N N 9.274 48.504 30.303 -2.833 -0.552 0.080 I1 33S 10 33S C C C 0 1 N N N Y N Y 9.450 43.682 33.577 4.540 -0.944 0.070 C 33S 11 33S OXT OXT O 0 1 N Y N Y N Y 10.015 43.103 34.528 4.485 -2.248 -0.241 OXT 33S 12 33S O O O 0 1 N N N Y N Y 9.716 44.830 33.165 5.604 -0.371 0.083 O 33S 13 33S HZ HZ H 0 1 N N N N N N 6.218 48.068 30.246 -2.144 2.460 0.294 HZ 33S 14 33S HE2 HE2 H 0 1 N N N N N N 4.706 46.169 30.689 -0.127 3.852 0.054 HE2 33S 15 33S HD2 HD2 H 0 1 N N N N N N 5.620 43.947 31.180 2.034 2.805 -0.489 HD2 33S 16 33S H H H 0 1 N N N Y Y N 7.087 43.072 34.528 4.033 0.800 2.039 H 33S 17 33S H2 H2 H 0 1 N Y N Y Y N 6.805 44.227 33.408 4.213 1.628 0.608 H2 33S 18 33S HA H7 H 0 1 N N N Y N N 8.491 41.854 33.014 2.628 -0.826 1.010 H7 33S 19 33S HB2 HB2 H 0 1 N N N N N N 7.600 42.428 30.923 3.164 0.887 -1.458 HB2 33S 20 33S HB3 HB3 H 0 1 N N N N N N 9.249 43.139 30.969 2.382 -0.712 -1.488 HB3 33S 21 33S HD1 HD1 H 0 1 N N N N N N 9.573 45.468 30.684 0.161 -1.026 -0.561 HD1 33S 22 33S HXT HXT H 0 1 N Y N Y N Y 10.683 43.671 34.894 5.322 -2.687 -0.447 HXT 33S 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 33S I1 CE1 SING N N 1 33S CZ CE1 DOUB Y N 2 33S CZ CE2 SING Y N 3 33S CE1 CD1 SING Y N 4 33S CE2 CD2 DOUB Y N 5 33S CD1 CG DOUB Y N 6 33S CD2 CG SING Y N 7 33S CG CB SING N N 8 33S CB CA SING N N 9 33S CA N SING N N 10 33S CA C SING N N 11 33S O C DOUB N N 12 33S C OXT SING N N 13 33S CZ HZ SING N N 14 33S CE2 HE2 SING N N 15 33S CD2 HD2 SING N N 16 33S N H SING N N 17 33S N H2 SING N N 18 33S CA HA SING N N 19 33S CB HB2 SING N N 20 33S CB HB3 SING N N 21 33S CD1 HD1 SING N N 22 33S OXT HXT 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 33S SMILES ACDLabs 12.01 "Ic1cc(ccc1)CC(C(=O)O)N" 33S InChI InChI 1.03 "InChI=1S/C9H10INO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" 33S InChIKey InChI 1.03 BABTYIKKTLTNRX-QMMMGPOBSA-N 33S SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1cccc(I)c1)C(O)=O" 33S SMILES CACTVS 3.385 "N[CH](Cc1cccc(I)c1)C(O)=O" 33S SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)I)C[C@@H](C(=O)O)N" 33S SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)I)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 33S "SYSTEMATIC NAME" ACDLabs 12.01 3-iodo-L-phenylalanine 33S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-3-(3-iodanylphenyl)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 33S "Create component" 2014-06-13 RCSB 33S "Modify descriptor" 2014-09-05 RCSB 33S "Initial release" 2014-11-12 RCSB 33S "Modify backbone" 2023-11-03 PDBE #