data_30F
# 
_chem_comp.id                                    30F 
_chem_comp.name                                  "(2Z)-2-amino-3-selanylprop-2-enoic acid" 
_chem_comp.type                                  "PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H5 N O2 Se" 
_chem_comp.mon_nstd_parent_comp_id               SEC 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-05-06 
_chem_comp.pdbx_modified_date                    2024-04-24 
_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                        166.037 
_chem_comp.one_letter_code                       U 
_chem_comp.three_letter_code                     30F 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4Q9L 
_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 
30F C   C10 C  0 1 N N N Y N Y 70.048 1.157 -5.539  2.374  -0.242 0.002  C10 30F 1  
30F CA  C08 C  0 1 N N N Y N N 70.293 1.460 -6.855  0.975  0.225  0.001  C08 30F 2  
30F C09 C09 C  0 1 N N N N N N 69.401 2.178 -7.567  -0.025 -0.660 0.000  C09 30F 3  
30F O   O2  O  0 1 N N N Y N Y 69.180 1.641 -4.845  2.617  -1.433 0.001  O2  30F 4  
30F SE2 SE2 SE 0 0 N N N N N N 70.064 2.429 -9.376  -1.884 -0.039 -0.000 SE2 30F 5  
30F N   N04 N  0 1 N N N Y Y N 71.376 1.100 -7.453  0.696  1.597  0.002  N04 30F 6  
30F H13 H13 H  0 1 N N N N N N 68.462 2.556 -7.190  0.191  -1.718 -0.000 H13 30F 7  
30F H1  H2  H  0 1 N Y N N N N 69.097 3.207 -10.146 -2.651 -1.397 -0.002 H2  30F 8  
30F H2  H1  H  0 1 N Y N Y Y N 71.949 0.578 -6.821  1.422  2.240  0.003  H1  30F 9  
30F OXT OXT O  0 1 N Y N Y N Y ?      ?     ?       3.383  0.651  -0.003 OXT 30F 10 
30F HXT HXT H  0 1 N Y N Y N Y ?      ?     ?       4.283  0.297  -0.007 HXT 30F 11 
30F H   H3  H  0 1 N Y N Y Y N 71.147 0.531 -8.243  -0.224 1.904  0.002  H3  30F 12 
# 
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 
30F SE2 C09 SING N N 1  
30F C09 CA  DOUB N Z 2  
30F N   CA  SING N N 3  
30F CA  C   SING N N 4  
30F C   O   DOUB N N 5  
30F C09 H13 SING N N 6  
30F SE2 H1  SING N N 7  
30F N   H2  SING N N 8  
30F C   OXT SING N N 9  
30F OXT HXT SING N N 10 
30F N   H   SING N N 11 
# 
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 
30F SMILES           ACDLabs              12.01 "O=C(O)/C(N)=C/[SeH]"                                       
30F InChI            InChI                1.03  "InChI=1S/C3H5NO2Se/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1-" 
30F InChIKey         InChI                1.03  ZZQBWWNMCRDUIY-UPHRSURJSA-N                                 
30F SMILES_CANONICAL CACTVS               3.385 "NC(=C/[SeH])\C(O)=O"                                       
30F SMILES           CACTVS               3.385 "NC(=C[SeH])C(O)=O"                                         
30F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(=C(/C(=O)O)\N)\[SeH]"                                    
30F SMILES           "OpenEye OEToolkits" 1.7.6 "C(=C(C(=O)O)N)[SeH]"                                       
# 
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 
30F "SYSTEMATIC NAME" ACDLabs              12.01 "(2Z)-2-amino-3-selanylprop-2-enoic acid"  
30F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(Z)-2-azanyl-3-selanyl-prop-2-enoic 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 
30F "Create component"       2014-05-06 RCSB 
30F "Initial release"        2015-03-04 RCSB 
30F "Modify backbone"        2023-11-03 PDBE 
30F "Modify one letter code" 2024-04-24 PDBE 
#