data_9U6 # _chem_comp.id 9U6 _chem_comp.name "3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H18 N2 O4 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-01 _chem_comp.pdbx_modified_date 2019-04-12 _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 345.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9U6 _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 6AAP _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.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 9U6 C15 C1 C 0 1 Y N N 323.351 30.780 200.144 6.048 -0.043 -0.001 C15 9U6 1 9U6 C17 C2 C 0 1 Y N N 323.610 32.104 198.164 7.690 1.023 -1.380 C17 9U6 2 9U6 C20 C3 C 0 1 Y N N 323.338 31.940 200.906 6.606 0.547 1.118 C20 9U6 3 9U6 C C4 C 0 1 N N N 317.005 33.416 206.631 -6.514 1.256 0.005 C 9U6 4 9U6 CA C5 C 0 1 N N R 317.668 32.186 206.006 -5.536 0.111 0.045 CA 9U6 5 9U6 CB C6 C 0 1 N N N 317.076 31.734 204.673 -4.109 0.656 -0.045 CB 9U6 6 9U6 C8 C7 C 0 1 N N N 318.910 30.716 202.261 -1.129 0.142 0.014 C8 9U6 7 9U6 C9 C8 C 0 1 N N N 320.415 30.950 202.376 0.028 -0.850 0.155 C9 9U6 8 9U6 C11 C9 C 0 1 N N N 322.541 29.783 203.001 2.464 -0.809 0.135 C11 9U6 9 9U6 C14 C10 C 0 1 N N N 323.207 29.395 200.773 4.847 -0.942 0.141 C14 9U6 10 9U6 C16 C11 C 0 1 Y N N 323.486 30.868 198.771 6.588 0.198 -1.250 C16 9U6 11 9U6 C18 C12 C 0 1 Y N N 323.598 33.258 198.927 8.251 1.608 -0.260 C18 9U6 12 9U6 C19 C13 C 0 1 Y N N 323.453 33.179 200.300 7.707 1.372 0.989 C19 9U6 13 9U6 N N1 N 0 1 N N N 317.581 31.067 206.921 -5.788 -0.789 -1.088 N 9U6 14 9U6 N10 N2 N 0 1 N N N 321.146 29.714 202.599 1.301 -0.134 0.041 N10 9U6 15 9U6 OXT O1 O 0 1 N Y N 317.240 33.699 207.836 -6.754 1.973 1.114 OXT 9U6 16 9U6 O O2 O 0 1 N N N 316.237 34.152 205.958 -7.083 1.529 -1.026 O 9U6 17 9U6 O12 O3 O 0 1 N N N 322.829 30.181 204.074 2.457 -2.011 0.315 O12 9U6 18 9U6 O13 O4 O 0 1 N N N 323.565 29.417 202.120 3.634 -0.151 0.030 O13 9U6 19 9U6 SE7 SE1 SE 0 0 N N N 318.203 30.280 204.024 -2.832 -0.816 0.167 SE7 9U6 20 9U6 H17 H1 H 0 1 N N N 323.716 32.169 197.091 8.112 1.210 -2.356 H1 9U6 21 9U6 H20 H2 H 0 1 N N N 323.237 31.875 201.979 6.181 0.363 2.094 H2 9U6 22 9U6 HA H3 H 0 1 N N N 318.729 32.425 205.839 -5.656 -0.438 0.979 H3 9U6 23 9U6 HB2 H4 H 0 1 N N N 317.080 32.567 203.954 -3.961 1.129 -1.016 H4 9U6 24 9U6 HB3 H5 H 0 1 N N N 316.045 31.379 204.817 -3.950 1.392 0.744 H5 9U6 25 9U6 H6 H6 H 0 1 N N N 318.423 31.627 201.882 -1.062 0.893 0.802 H6 9U6 26 9U6 H7 H7 H 0 1 N N N 318.718 29.882 201.569 -1.072 0.630 -0.959 H7 9U6 27 9U6 H8 H8 H 0 1 N N N 320.774 31.411 201.444 -0.029 -1.338 1.129 H8 9U6 28 9U6 H9 H9 H 0 1 N N N 320.604 31.631 203.219 -0.039 -1.601 -0.632 H9 9U6 29 9U6 H14 H10 H 0 1 N N N 322.161 29.067 200.684 4.863 -1.696 -0.647 H10 9U6 30 9U6 H15 H11 H 0 1 N N N 323.859 28.688 200.239 4.873 -1.433 1.114 H11 9U6 31 9U6 H16 H12 H 0 1 N N N 323.495 29.970 198.171 6.150 -0.260 -2.125 H12 9U6 32 9U6 H18 H13 H 0 1 N N N 323.702 34.221 198.450 9.111 2.253 -0.361 H13 9U6 33 9U6 H19 H14 H 0 1 N N N 323.430 34.079 200.896 8.145 1.829 1.863 H14 9U6 34 9U6 H H15 H 0 1 N N N 317.962 31.330 207.807 -5.682 -0.303 -1.966 H15 9U6 35 9U6 H2 H16 H 0 1 N Y N 316.623 30.803 207.035 -5.187 -1.598 -1.048 H16 9U6 36 9U6 H10 H18 H 0 1 N N N 320.696 28.829 202.478 1.307 0.825 -0.102 H18 9U6 37 9U6 HXT H19 H 0 1 N Y N 316.766 34.487 208.075 -7.390 2.698 1.039 H19 9U6 38 # # 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 9U6 C17 C16 DOUB Y N 1 9U6 C17 C18 SING Y N 2 9U6 C16 C15 SING Y N 3 9U6 C18 C19 DOUB Y N 4 9U6 C15 C14 SING N N 5 9U6 C15 C20 DOUB Y N 6 9U6 C19 C20 SING Y N 7 9U6 C14 O13 SING N N 8 9U6 O13 C11 SING N N 9 9U6 C8 C9 SING N N 10 9U6 C8 SE7 SING N N 11 9U6 C9 N10 SING N N 12 9U6 N10 C11 SING N N 13 9U6 C11 O12 DOUB N N 14 9U6 SE7 CB SING N N 15 9U6 CB CA SING N N 16 9U6 O C DOUB N N 17 9U6 CA C SING N N 18 9U6 CA N SING N N 19 9U6 C OXT SING N N 20 9U6 C17 H17 SING N N 21 9U6 C20 H20 SING N N 22 9U6 CA HA SING N N 23 9U6 CB HB2 SING N N 24 9U6 CB HB3 SING N N 25 9U6 C8 H6 SING N N 26 9U6 C8 H7 SING N N 27 9U6 C9 H8 SING N N 28 9U6 C9 H9 SING N N 29 9U6 C14 H14 SING N N 30 9U6 C14 H15 SING N N 31 9U6 C16 H16 SING N N 32 9U6 C18 H18 SING N N 33 9U6 C19 H19 SING N N 34 9U6 N H SING N N 35 9U6 N H2 SING N N 36 9U6 N10 H10 SING N N 37 9U6 OXT HXT SING N N 38 # # 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 9U6 SMILES ACDLabs 12.01 "c1(COC(=O)NCC[Se]CC(C(O)=O)N)ccccc1" 9U6 InChI InChI 1.03 "InChI=1S/C13H18N2O4Se/c14-11(12(16)17)9-20-7-6-15-13(18)19-8-10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1" 9U6 InChIKey InChI 1.03 JNNNCAOHWXXURB-NSHDSACASA-N 9U6 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](C[Se]CCNC(=O)OCc1ccccc1)C(O)=O" 9U6 SMILES CACTVS 3.385 "N[CH](C[Se]CCNC(=O)OCc1ccccc1)C(O)=O" 9U6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COC(=O)NCC[Se]C[C@@H](C(=O)O)N" 9U6 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COC(=O)NCC[Se]CC(C(=O)O)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 9U6 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine" 9U6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-azanyl-3-[2-(phenylmethoxycarbonylamino)ethylselanyl]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 9U6 "Create component" 2018-08-01 PDBJ 9U6 "Initial release" 2019-04-17 RCSB ##