data_SES # _chem_comp.id SES _chem_comp.name 4-butyl-5-propyl-1,3-selenazol-2-amine _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 2011-06-04 _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 Corina _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 5.011 1.547 -0.902 C1 SES 1 SES C2 C2 C 0 1 N N N 24.527 33.577 56.540 4.144 0.937 0.201 C2 SES 2 SES C3 C3 C 0 1 N N N 25.614 33.847 55.510 2.674 0.981 -0.223 C3 SES 3 SES C4 C4 C 0 1 N N N 26.662 34.913 55.963 1.807 0.371 0.879 C4 SES 4 SES C11 C11 C 0 1 N N N 31.049 35.643 56.460 0.846 -4.339 0.340 C11 SES 5 SES C12 C12 C 0 1 N N N 31.117 34.241 55.842 0.196 -2.995 0.674 C12 SES 6 SES C13 C13 C 0 1 N N N 29.703 33.712 55.606 0.476 -1.999 -0.454 C13 SES 7 SES N21 N21 N 0 1 Y N N 27.292 36.016 53.823 -0.327 1.528 0.694 N21 SES 8 SES C22 C22 C 0 1 Y N N 28.191 35.990 52.830 -1.594 1.711 0.384 C22 SES 9 SES N22 N22 N 0 1 N N N 28.025 36.746 51.740 -2.392 2.805 0.575 N22 SES 10 SES SE1 SE1 SE 0 0 Y N N 29.664 34.850 52.991 -2.022 -0.046 -0.436 SE1 SES 11 SES C24 C24 C 0 1 Y N N 28.908 34.566 54.631 -0.165 -0.675 -0.125 C24 SES 12 SES C25 C25 C 0 1 Y N N 27.631 35.207 54.836 0.359 0.414 0.462 C25 SES 13 SES H11 H11 H 0 1 N N N 24.109 34.761 58.270 4.881 0.978 -1.823 H11 SES 14 SES H12 H12 H 0 1 N N N 24.984 35.622 56.959 4.712 2.582 -1.069 H12 SES 15 SES H13 H13 H 0 1 N N N 23.233 35.260 56.783 6.058 1.515 -0.600 H13 SES 16 SES H21 H21 H 0 1 N N N 24.887 32.865 57.297 4.443 -0.098 0.367 H21 SES 17 SES H22 H22 H 0 1 N N N 23.639 33.136 56.064 4.273 1.505 1.121 H22 SES 18 SES H31 H31 H 0 1 N N N 26.147 32.903 55.322 2.375 2.016 -0.390 H31 SES 19 SES H32 H32 H 0 1 N N N 25.117 34.245 54.613 2.544 0.412 -1.144 H32 SES 20 SES H41 H41 H 0 1 N N N 26.139 35.840 56.242 2.106 -0.664 1.046 H41 SES 21 SES H42 H42 H 0 1 N N N 27.222 34.522 56.825 1.936 0.939 1.800 H42 SES 22 SES H111 H111 H 0 0 N N N 31.033 35.560 57.557 0.433 -4.721 -0.593 H111 SES 23 SES H112 H112 H 0 0 N N N 31.930 36.224 56.149 1.923 -4.205 0.232 H112 SES 24 SES H113 H113 H 0 0 N N N 30.135 36.151 56.117 0.647 -5.049 1.143 H113 SES 25 SES H121 H121 H 0 0 N N N 31.653 34.290 54.883 -0.880 -3.129 0.781 H121 SES 26 SES H122 H122 H 0 0 N N N 31.648 33.566 56.529 0.610 -2.613 1.607 H122 SES 27 SES H131 H131 H 0 0 N N N 29.778 32.695 55.194 1.552 -1.865 -0.562 H131 SES 28 SES H132 H132 H 0 0 N N N 29.176 33.731 56.571 0.062 -2.381 -1.387 H132 SES 29 SES HN21 HN21 H 0 0 N N N 27.984 37.709 52.005 -2.031 3.601 0.996 HN21 SES 30 SES HN22 HN22 H 0 0 N N N 28.794 36.605 51.116 -3.318 2.785 0.288 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 DOUB Y N 24 SES N21 C25 SING Y N 25 SES C22 N22 SING N N 26 SES C22 SE1 SING Y N 27 SES N22 HN21 SING N N 28 SES N22 HN22 SING N N 29 SES SE1 C24 SING Y N 30 SES C24 C25 DOUB Y 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 SMILES ACDLabs 10.04 "n1c(c([se]c1N)CCC)CCCC" SES SMILES_CANONICAL CACTVS 3.341 "CCCCc1nc(N)[se]c1CCC" SES SMILES CACTVS 3.341 "CCCCc1nc(N)[se]c1CCC" SES SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCc1c([se]c(n1)N)CCC" SES SMILES "OpenEye OEToolkits" 1.5.0 "CCCCc1c([se]c(n1)N)CCC" SES InChI InChI 1.03 "InChI=1S/C10H18N2Se/c1-3-5-7-8-9(6-4-2)13-10(11)12-8/h3-7H2,1-2H3,(H2,11,12)" SES InChIKey InChI 1.03 DOUUMUUUWUAPPC-UHFFFAOYSA-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 SES "SYSTEMATIC NAME" ACDLabs 10.04 4-butyl-5-propyl-1,3-selenazol-2-amine SES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-butyl-5-propyl-1,3-selenazol-2-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SES "Create component" 1999-07-08 RCSB SES "Modify descriptor" 2011-06-04 RCSB #