data_E03 # _chem_comp.id E03 _chem_comp.name 6-FLUORO-D-TRYPTOPHAN _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H11 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2R)-2-azanyl-3-(6-fluoranyl-1H-indol-3-yl)propanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-27 _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 222.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E03 _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 6KZU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 E03 F1 F1 F 0 1 N N N N N N -2.586 -26.377 1.720 4.790 -1.181 0.429 F1 E03 1 E03 N N N 0 1 N N N Y Y N 4.549 -22.804 3.328 -2.605 1.144 1.211 N E03 2 E03 CA CA C 0 1 N N R Y N N 4.212 -24.226 3.619 -2.355 -0.073 0.428 CA E03 3 E03 CB CB C 0 1 N N N N N N 4.086 -25.035 2.315 -1.641 0.296 -0.874 CB E03 4 E03 CG CG C 0 1 Y N N N N N 2.778 -24.761 1.605 -0.278 0.855 -0.560 CG E03 5 E03 CD1 CD1 C 0 1 Y N N N N N 2.579 -23.837 0.591 0.041 2.152 -0.428 CD1 E03 6 E03 NE1 NE1 N 0 1 Y N N N N N 1.279 -23.829 0.181 1.373 2.277 -0.136 NE1 E03 7 E03 CE2 CE2 C 0 1 Y N N N N N 0.539 -24.702 0.871 1.957 1.032 -0.071 CE2 E03 8 E03 CD2 CD2 C 0 1 Y N N N N N 1.433 -25.364 1.834 0.949 0.086 -0.334 CD2 E03 9 E03 CE3 CE3 C 0 1 Y N N N N N 0.926 -26.317 2.705 1.252 -1.276 -0.330 CE3 E03 10 E03 CZ3 CZ3 C 0 1 Y N N N N N -0.434 -26.662 2.647 2.531 -1.686 -0.076 CZ3 E03 11 E03 CH2 CH2 C 0 1 Y N N N N N -1.282 -26.044 1.727 3.532 -0.757 0.179 CH2 E03 12 E03 CZ2 CZ2 C 0 1 Y N N N N N -0.814 -25.062 0.853 3.252 0.594 0.186 CZ2 E03 13 E03 C C C 0 1 N N N Y N Y 2.958 -24.424 4.438 -3.665 -0.745 0.111 C E03 14 E03 O O O 0 1 N N N Y N Y 2.924 -25.454 5.161 -4.695 -0.116 0.163 O E03 15 E03 OXT OXT O 0 1 N Y N Y N Y 1.988 -23.505 4.334 -3.689 -2.043 -0.230 OXT E03 16 E03 H H H 0 1 N N N Y Y N 4.626 -22.297 4.186 -1.739 1.579 1.491 H1 E03 17 E03 H2 H2 H 0 1 N Y N Y Y N 5.419 -22.762 2.837 -3.184 1.792 0.697 H2 E03 18 E03 HA H4 H 0 1 N N N Y N N 5.049 -24.658 4.188 -1.728 -0.753 1.005 H4 E03 19 E03 H5 H5 H 0 1 N N N N N N 4.143 -26.107 2.555 -1.535 -0.595 -1.495 H5 E03 20 E03 H6 H6 H 0 1 N N N N N N 4.917 -24.764 1.647 -2.227 1.043 -1.410 H6 E03 21 E03 H7 H7 H 0 1 N N N N N N 3.353 -23.206 0.180 -0.649 2.975 -0.537 H7 E03 22 E03 H8 H8 H 0 1 N N N N N N 0.923 -23.242 -0.546 1.836 3.118 0.005 H8 E03 23 E03 H9 H9 H 0 1 N N N N N N 1.575 -26.792 3.426 0.479 -2.004 -0.527 H9 E03 24 E03 H10 H10 H 0 1 N N N N N N -0.826 -27.411 3.319 2.765 -2.741 -0.074 H10 E03 25 E03 H11 H11 H 0 1 N N N N N N -1.493 -24.581 0.165 4.035 1.309 0.390 H11 E03 26 E03 HXT HXT H 0 1 N Y N Y N Y 1.260 -23.748 4.894 -4.553 -2.430 -0.425 H12 E03 27 # 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 E03 NE1 CD1 SING Y N 1 E03 NE1 CE2 SING Y N 2 E03 CD1 CG DOUB Y N 3 E03 CZ2 CE2 DOUB Y N 4 E03 CZ2 CH2 SING Y N 5 E03 CE2 CD2 SING Y N 6 E03 CG CD2 SING Y N 7 E03 CG CB SING N N 8 E03 F1 CH2 SING N N 9 E03 CH2 CZ3 DOUB Y N 10 E03 CD2 CE3 DOUB Y N 11 E03 CB CA SING N N 12 E03 CZ3 CE3 SING Y N 13 E03 N CA SING N N 14 E03 CA C SING N N 15 E03 C O DOUB N N 16 E03 C OXT SING N N 17 E03 N H SING N N 18 E03 N H2 SING N N 19 E03 CA HA SING N N 20 E03 CB H5 SING N N 21 E03 CB H6 SING N N 22 E03 CD1 H7 SING N N 23 E03 NE1 H8 SING N N 24 E03 CE3 H9 SING N N 25 E03 CZ3 H10 SING N N 26 E03 CZ2 H11 SING N N 27 E03 OXT HXT SING N N 28 # 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 E03 InChI InChI 1.03 "InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m1/s1" E03 InChIKey InChI 1.03 YMEXGEAJNZRQEH-SECBINFHSA-N E03 SMILES_CANONICAL CACTVS 3.385 "N[C@H](Cc1c[nH]c2cc(F)ccc12)C(O)=O" E03 SMILES CACTVS 3.385 "N[CH](Cc1c[nH]c2cc(F)ccc12)C(O)=O" E03 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)[nH]cc2C[C@H](C(=O)O)N" E03 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)[nH]cc2CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id E03 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-azanyl-3-(6-fluoranyl-1~{H}-indol-3-yl)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 E03 "Create component" 2019-09-27 PDBJ E03 "Initial release" 2019-10-16 RCSB E03 "Modify synonyms" 2020-06-05 PDBE E03 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id E03 _pdbx_chem_comp_synonyms.name "(2R)-2-azanyl-3-(6-fluoranyl-1H-indol-3-yl)propanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #