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         ? 
# 
