data_SLC # _chem_comp.id SLC _chem_comp.name SELENO-CAPTOPRIL _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N O3 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-[2-(SELANYLMETHYL)ACRYLOYL]-L-PROLINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 262.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SLC _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 2YDM _chem_comp.pdbx_subcomponent_list "CC4 PRO" _chem_comp.pdbx_processing_site EBI # # 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 SLC C4 C4 C 0 1 N N N 12.962 -8.317 -21.714 0.595 -0.824 -0.684 C4 CC4 1 SLC O1 O1 O 0 1 N N N 11.862 -8.653 -21.329 1.127 -1.841 -1.086 O1 CC4 2 SLC C2 C2 C 0 1 N N N 13.979 -8.197 -20.668 -0.861 -0.787 -0.479 C2 CC4 3 SLC C3 C3 C 0 1 N N N 15.260 -8.229 -20.945 -1.581 -1.896 -0.618 C3 CC4 4 SLC C1 C1 C 0 1 N N N 13.561 -8.102 -19.220 -1.538 0.509 -0.111 C1 CC4 5 SLC SE SE SE 0 0 N N N 13.788 -6.238 -18.661 -3.422 0.167 0.304 SE CC4 6 SLC N N N 0 1 N N N 13.250 -8.113 -23.017 1.340 0.270 -0.428 N PRO 7 SLC C8 C8 C 0 1 N N S 12.326 -8.258 -23.957 2.808 0.335 -0.469 CA PRO 8 SLC C9 C9 C 0 1 N N N 11.496 -9.314 -24.097 3.392 -0.608 0.552 C PRO 9 SLC O3 O3 O 0 1 N N N 11.489 -10.219 -23.248 2.662 -1.282 1.238 O PRO 10 SLC C7 C7 C 0 1 N N N 12.512 -7.156 -24.939 3.211 1.787 -0.133 CB PRO 11 SLC C6 C6 C 0 1 N N N 14.034 -7.049 -24.908 1.930 2.592 -0.477 CG PRO 12 SLC C5 C5 C 0 1 N N N 14.517 -7.682 -23.597 0.817 1.598 -0.059 CD PRO 13 SLC O2 O2 O 0 1 N N N 10.674 -9.395 -25.033 4.723 -0.698 0.697 OXT PRO 14 SLC H31C H31C H 0 0 N N N 15.986 -8.188 -20.147 -2.650 -1.869 -0.467 H31C CC4 15 SLC H32C H32C H 0 0 N N N 15.589 -8.297 -21.971 -1.096 -2.825 -0.882 H32C CC4 16 SLC H11C H11C H 0 0 N N N 12.509 -8.405 -19.109 -1.046 0.941 0.760 H11C CC4 17 SLC H12C H12C H 0 0 N N N 14.187 -8.762 -18.601 -1.470 1.204 -0.948 H12C CC4 18 SLC HSE HSE H 0 1 N N N 13.395 -6.097 -17.262 -3.917 1.606 0.649 HSE CC4 19 SLC H8 H8 H 0 1 N N N 11.313 -8.591 -23.689 3.165 0.072 -1.464 HA PRO 20 SLC H71C H71C H 0 0 N N N 12.119 -7.399 -25.937 3.456 1.884 0.924 HB2 PRO 21 SLC H72C H72C H 0 0 N N N 12.010 -6.224 -24.639 4.047 2.108 -0.755 HB3 PRO 22 SLC H61C H61C H 0 0 N N N 14.468 -7.581 -25.767 1.875 3.509 0.110 HG2 PRO 23 SLC H62C H62C H 0 0 N N N 14.340 -5.993 -24.953 1.879 2.809 -1.544 HG3 PRO 24 SLC H51C H51C H 0 0 N N N 15.209 -8.520 -23.765 0.643 1.653 1.015 HD2 PRO 25 SLC H52C H52C H 0 0 N N N 15.050 -6.965 -22.956 -0.103 1.808 -0.604 HD3 PRO 26 SLC H2 H2 H 0 1 N N N 10.152 -10.182 -24.930 5.051 -1.317 1.364 HXT PRO 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 SLC O2 C9 SING N N 1 SLC C9 O3 DOUB N N 2 SLC C9 C8 SING N N 3 SLC C8 C7 SING N N 4 SLC C8 N SING N N 5 SLC C7 C6 SING N N 6 SLC C6 C5 SING N N 7 SLC C5 N SING N N 8 SLC N C4 SING N N 9 SLC C4 O1 DOUB N N 10 SLC C4 C2 SING N N 11 SLC C2 C3 DOUB N N 12 SLC C2 C1 SING N N 13 SLC C1 SE SING N N 14 SLC SE HSE SING N N 15 SLC O2 H2 SING N N 16 SLC C7 H71C SING N N 17 SLC C7 H72C SING N N 18 SLC C6 H61C SING N N 19 SLC C6 H62C SING N N 20 SLC C5 H51C SING N N 21 SLC C5 H52C SING N N 22 SLC C3 H31C SING N N 23 SLC C3 H32C SING N N 24 SLC C1 H11C SING N N 25 SLC C1 H12C SING N N 26 SLC C8 H8 SING N N 27 # # 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 SLC SMILES ACDLabs 12.01 "O=C(O)C1N(C(=O)\\C(=C)C[SeH])CCC1" SLC SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@@H]1CCCN1C(=O)C(=C)C[SeH]" SLC SMILES CACTVS 3.370 "OC(=O)[CH]1CCCN1C(=O)C(=C)C[SeH]" SLC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C=C(C[SeH])C(=O)N1CCCC1C(=O)O" SLC SMILES "OpenEye OEToolkits" 1.7.0 "C=C(C[SeH])C(=O)N1CCCC1C(=O)O" SLC InChI InChI 1.03 "InChI=1S/C9H13NO3Se/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h7,14H,1-5H2,(H,12,13)/t7-/m0/s1" SLC InChIKey InChI 1.03 YLSOIJMYGUURIT-ZETCQYMHSA-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 SLC "SYSTEMATIC NAME" ACDLabs 12.01 "1-[2-(selanylmethyl)acryloyl]-L-proline" SLC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[2-(selanylmethyl)prop-2-enoyl]pyrrolidine-2-carboxylic 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 SLC "Create component" 2011-03-23 EBI SLC "Modify descriptor" 2011-06-04 RCSB SLC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SLC _pdbx_chem_comp_synonyms.name "1-[2-(SELANYLMETHYL)ACRYLOYL]-L-PROLINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##