data_32S # _chem_comp.id 32S _chem_comp.name "(S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)-PROPIONIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 N2 O2 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-12-30 _chem_comp.pdbx_modified_date 2023-11-03 _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 257.148 _chem_comp.one_letter_code X _chem_comp.three_letter_code 32S _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 1RMM _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 32S N N N 0 1 N N N Y Y N 23.385 36.512 27.790 1.647 0.963 1.070 N 32S 1 32S CA CA C 0 1 N N S Y N N 23.471 35.125 28.295 2.400 -0.147 0.470 CA 32S 2 32S CB CB C 0 1 N N N N N N 23.683 34.155 27.124 1.669 -0.643 -0.779 CB 32S 3 32S CG CG C 0 1 Y N N N N N 22.439 33.868 26.333 0.340 -1.233 -0.382 CG 32S 4 32S CD2 CD2 C 0 1 Y N N N N N 21.367 33.009 26.716 -0.843 -0.537 -0.190 CD2 32S 5 32S CE2 CE2 C 0 1 Y N N N N N 20.437 33.003 25.693 -1.842 -1.411 0.165 CE2 32S 6 32S SEL SEL SE 0 0 Y N N N N N 20.773 31.906 28.078 -1.748 1.216 -0.202 SEL 32S 7 32S CD1 CD1 C 0 1 Y N N N N N 22.113 34.349 25.104 0.079 -2.539 -0.153 CD1 32S 8 32S NE1 NE1 N 0 1 Y N N N N N 20.900 33.829 24.706 -1.231 -2.665 0.183 NE1 32S 9 32S CZ2 CZ2 C 0 1 Y N N N N N 19.285 32.247 25.785 -3.177 -0.878 0.416 CZ2 32S 10 32S CZ3 CZ3 C 0 1 Y N N N N N 19.243 31.556 27.018 -3.481 0.411 0.320 CZ3 32S 11 32S C C C 0 1 N N N Y N Y 24.592 34.919 29.320 3.778 0.330 0.089 C 32S 12 32S O O O 0 1 N N N Y N Y 24.411 34.211 30.318 3.992 1.511 -0.049 O 32S 13 32S OXT OXT O 0 1 N Y N Y N Y ? ? ? 4.768 -0.557 -0.097 OXT 32S 14 32S H H H 0 1 N N N Y Y N 23.366 37.148 28.562 1.556 1.730 0.421 H 32S 15 32S H2 HN2 H 0 1 N Y N Y Y N 24.181 36.708 27.217 0.742 0.653 1.392 HN2 32S 16 32S HA HA H 0 1 N N N Y N N 22.518 34.923 28.807 2.483 -0.961 1.190 HA 32S 17 32S HB1 HB1 H 0 1 N N N N N N 24.422 34.602 26.443 1.507 0.191 -1.461 HB1 32S 18 32S HB2 HB2 H 0 1 N N N N N N 24.015 33.199 27.556 2.271 -1.405 -1.274 HB2 32S 19 32S HD1 HD1 H 0 1 N N N N N N 22.714 35.035 24.526 0.793 -3.347 -0.224 HD1 32S 20 32S HE1 HE1 H 0 1 N N N N N N 20.437 34.023 23.841 -1.675 -3.500 0.399 HE1 32S 21 32S HZ2 HZ2 H 0 1 N N N N N N 18.523 32.191 25.022 -3.960 -1.569 0.695 HZ2 32S 22 32S HZ3 HZ3 H 0 1 N N N N N N 18.435 30.906 27.319 -4.431 0.897 0.484 HZ3 32S 23 32S HXT HXT H 0 1 N Y N Y N Y ? ? ? 5.634 -0.204 -0.340 HXT 32S 24 # 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 32S N CA SING N N 1 32S N H SING N N 2 32S N H2 SING N N 3 32S CA CB SING N N 4 32S CA C SING N N 5 32S CA HA SING N N 6 32S CB CG SING N N 7 32S CB HB1 SING N N 8 32S CB HB2 SING N N 9 32S CG CD2 SING Y N 10 32S CG CD1 DOUB Y N 11 32S CD2 CE2 DOUB Y N 12 32S CD2 SEL SING Y N 13 32S CE2 NE1 SING Y N 14 32S CE2 CZ2 SING Y N 15 32S SEL CZ3 SING Y N 16 32S CD1 NE1 SING Y N 17 32S CD1 HD1 SING N N 18 32S NE1 HE1 SING N N 19 32S CZ2 CZ3 DOUB Y N 20 32S CZ2 HZ2 SING N N 21 32S CZ3 HZ3 SING N N 22 32S C O DOUB N N 23 32S C OXT SING N N 24 32S OXT HXT SING N N 25 # 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 32S SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2c1[se]ccc1nc2" 32S SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c2cc[se]c12)C(O)=O" 32S SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c2cc[se]c12)C(O)=O" 32S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c[se]c2c1[nH]cc2C[C@@H](C(=O)O)N" 32S SMILES "OpenEye OEToolkits" 1.5.0 "c1c[se]c2c1[nH]cc2CC(C(=O)O)N" 32S InChI InChI 1.03 "InChI=1S/C9H10N2O2Se/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6,11H,3,10H2,(H,12,13)/t6-/m0/s1" 32S InChIKey InChI 1.03 RKIAGDNYTCWCNV-LURJTMIESA-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 32S "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4H-selenopheno[3,2-b]pyrrol-6-yl)-L-alanine" 32S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4H-selenopheno[2,3-d]pyrrol-6-yl)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 32S "Create component" 2003-12-30 RCSB 32S "Modify descriptor" 2011-06-04 RCSB 32S "Modify backbone" 2023-11-03 PDBE #