data_SES
# 
_chem_comp.id                                    SES 
_chem_comp.name                                  2-AMINO-4-BUTYL-5-PROPYLSELENAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 N2 Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        245.223 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SES 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PBO 
_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.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 
SES C1   C1   C  0 1 N N N 24.191 34.893 57.181 0.540  0.000  5.602  C1   SES 1  
SES C2   C2   C  0 1 N N N 24.527 33.577 56.540 1.319  -0.000 4.285  C2   SES 2  
SES C3   C3   C  0 1 N N N 25.614 33.847 55.510 0.337  -0.000 3.111  C3   SES 3  
SES C4   C4   C  0 1 N N N 26.662 34.913 55.963 1.116  -0.001 1.795  C4   SES 4  
SES C11  C11  C  0 1 N N N 31.049 35.643 56.460 3.432  0.000  -3.184 C11  SES 5  
SES C12  C12  C  0 1 N N N 31.117 34.241 55.842 1.994  -0.000 -2.664 C12  SES 6  
SES C13  C13  C  0 1 N N N 29.703 33.712 55.606 2.005  0.003  -1.134 C13  SES 7  
SES N21  N21  N  0 1 N N N 27.292 36.016 53.823 -1.173 0.000  0.849  N21  SES 8  
SES C22  C22  C  0 1 N N N 28.191 35.990 52.830 -1.984 0.001  -0.177 C22  SES 9  
SES N22  N22  N  0 1 N N N 28.025 36.746 51.740 -3.351 0.002  -0.190 N22  SES 10 
SES SE1  SE1  SE 0 0 N N N 29.664 34.850 52.991 -0.890 -0.001 -1.512 SE1  SES 11 
SES C24  C24  C  0 1 N N N 28.908 34.566 54.631 0.587  0.002  -0.621 C24  SES 12 
SES C25  C25  C  0 1 N N N 27.631 35.207 54.836 0.149  -0.001 0.639  C25  SES 13 
SES H11  1H1  H  0 1 N N N 23.394 34.695 57.935 1.239  0.000  6.438  H11  SES 14 
SES H12  2H1  H  0 1 N N N 25.080 35.411 57.609 -0.086 0.891  5.652  H12  SES 15 
SES H13  3H1  H  0 1 N N N 23.909 35.679 56.443 -0.087 -0.888 5.653  H13  SES 16 
SES H21  1H2  H  0 1 N N N 24.808 32.790 57.277 1.947  0.888  4.233  H21  SES 17 
SES H22  2H2  H  0 1 N N N 23.637 33.058 56.111 1.945  -0.891 4.234  H22  SES 18 
SES H31  1H3  H  0 1 N N N 26.120 32.898 55.216 -0.290 -0.889 3.163  H31  SES 19 
SES H32  2H3  H  0 1 N N N 25.164 34.130 54.529 -0.289 0.890  3.162  H32  SES 20 
SES H41  1H4  H  0 1 N N N 26.174 35.840 56.345 1.744  0.887  1.743  H41  SES 21 
SES H42  2H4  H  0 1 N N N 27.189 34.607 56.896 1.742  -0.892 1.744  H42  SES 22 
SES H111 1H11 H  0 0 N N N 32.080 36.029 56.632 3.425  -0.001 -4.274 H111 SES 23 
SES H112 2H11 H  0 0 N N N 30.436 36.343 55.845 3.948  0.892  -2.827 H112 SES 24 
SES H113 3H11 H  0 0 N N N 30.433 35.662 57.389 3.950  -0.887 -2.823 H113 SES 25 
SES H121 1H12 H  0 0 N N N 31.732 34.221 54.912 1.478  -0.891 -3.022 H121 SES 26 
SES H122 2H12 H  0 0 N N N 31.729 33.540 56.456 1.476  0.888  -3.026 H122 SES 27 
SES H131 1H13 H  0 0 N N N 29.725 32.646 55.277 2.520  0.894  -0.776 H131 SES 28 
SES H132 2H13 H  0 0 N N N 29.155 33.592 56.570 2.522  -0.885 -0.772 H132 SES 29 
SES HN21 1HN2 H  0 0 N N N 28.709 36.726 50.984 -3.828 0.003  -1.034 HN21 SES 30 
SES HN22 2HN2 H  0 0 N N N 27.907 37.714 52.038 -3.844 0.003  0.645  HN22 SES 31 
# 
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 
SES C1  C2   SING N N 1  
SES C1  H11  SING N N 2  
SES C1  H12  SING N N 3  
SES C1  H13  SING N N 4  
SES C2  C3   SING N N 5  
SES C2  H21  SING N N 6  
SES C2  H22  SING N N 7  
SES C3  C4   SING N N 8  
SES C3  H31  SING N N 9  
SES C3  H32  SING N N 10 
SES C4  C25  SING N N 11 
SES C4  H41  SING N N 12 
SES C4  H42  SING N N 13 
SES C11 C12  SING N N 14 
SES C11 H111 SING N N 15 
SES C11 H112 SING N N 16 
SES C11 H113 SING N N 17 
SES C12 C13  SING N N 18 
SES C12 H121 SING N N 19 
SES C12 H122 SING N N 20 
SES C13 C24  SING N N 21 
SES C13 H131 SING N N 22 
SES C13 H132 SING N N 23 
SES N21 C22  SING N N 24 
SES N21 C25  DOUB N N 25 
SES C22 N22  SING N N 26 
SES C22 SE1  DOUB N N 27 
SES N22 HN21 SING N N 28 
SES N22 HN22 SING N N 29 
SES SE1 C24  DOUB N N 30 
SES C24 C25  SING N N 31 
# 
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 
SES InChI            InChI                1.02b InChI=1/C10H18N2Se/c1-3-5-7-8-9(6-4-2)13-10(11)12-8/h3-7,11H2,1-2H3 
SES InChIKey         InChI                1.02b NRAIMIFVIWEEAR-UHFFFAOYAI                                           
SES SMILES_CANONICAL CACTVS               3.341 CCCCC1=N[C](=[Se]=[C]1CCC)N                                         
SES SMILES           CACTVS               3.341 CCCCC1=N[C](=[Se]=[C]1CCC)N                                         
SES SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC1=NC(=[Se]=C1CCC)N                                             
SES SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC1=NC(=[Se]=C1CCC)N                                             
# 
_pdbx_chem_comp_identifier.comp_id           SES 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        4-butyl-5-propyl-1$l^{4}-selena-3-azacyclopenta-1,3,5-trien-2-amine 
# 
