data_23S # _chem_comp.id 23S _chem_comp.name "(S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PYRROL-4-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 2004-01-02 _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 23S _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 1RMP _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 23S CD2 CD2 C 0 1 Y N N N N N 21.262 33.579 26.860 -0.503 0.121 0.336 CD2 23S 1 23S CE2 CE2 C 0 1 Y N N N N N 21.373 32.273 26.532 -1.522 0.955 -0.047 CE2 23S 2 23S NE1 NE1 N 0 1 Y N N N N N 22.671 32.032 26.224 -1.061 2.209 -0.206 NE1 23S 3 23S CD1 CD1 C 0 1 Y N N N N N 23.402 33.175 26.354 0.276 2.220 0.070 CD1 23S 4 23S CG CG C 0 1 Y N N N N N 22.558 34.160 26.755 0.654 0.977 0.403 CG 23S 5 23S SEL SEL SE 0 0 Y N N N N N 19.751 31.366 26.631 -3.088 -0.243 -0.130 SEL 23S 6 23S CZ2 CZ2 C 0 1 Y N N N N N 19.011 32.976 27.146 -2.013 -1.815 0.415 CZ2 23S 7 23S CZ3 CZ3 C 0 1 Y N N N N N 19.955 33.960 27.198 -0.803 -1.296 0.556 CZ3 23S 8 23S CB CB C 0 1 N N N N N N 22.915 35.586 27.019 2.049 0.549 0.781 CB 23S 9 23S CA CA C 0 1 N N S Y N N 23.016 36.169 28.459 2.768 0.005 -0.455 CA 23S 10 23S N N N 0 1 N N N Y Y N 23.269 37.554 28.178 2.097 -1.219 -0.913 N 23S 11 23S C C C 0 1 N N N Y N Y 24.145 35.610 29.357 4.200 -0.308 -0.105 C 23S 12 23S O O O 0 1 N N N Y N Y 23.899 34.733 30.176 4.530 -1.447 0.127 O 23S 13 23S OXT OXT O 0 1 N Y N Y N Y ? ? ? 5.109 0.679 -0.051 OXT 23S 14 23S HE1 HE1 H 0 1 N N N N N N 23.038 31.145 25.943 -1.589 2.977 -0.473 HE1 23S 15 23S HD1 HD1 H 0 1 N N N N N N 24.461 33.278 26.171 0.921 3.085 0.028 HD1 23S 16 23S HZ2 HZ2 H 0 1 N N N N N N 17.966 33.121 27.376 -2.332 -2.837 0.556 HZ2 23S 17 23S HZ3 HZ3 H 0 1 N N N N N N 19.710 34.973 27.483 0.002 -1.950 0.857 HZ3 23S 18 23S HB1 HB1 H 0 1 N N N N N N 23.914 35.723 26.579 2.597 1.406 1.173 HB1 23S 19 23S HB2 HB2 H 0 1 N N N N N N 22.048 36.125 26.608 1.996 -0.229 1.543 HB2 23S 20 23S HA HA H 0 1 N N N Y N N 22.114 35.923 29.038 2.743 0.752 -1.248 HA 23S 21 23S H H H 0 1 N N N Y Y N 23.328 38.063 29.036 2.108 -1.927 -0.194 H 23S 22 23S H2 HN2 H 0 1 N Y N Y Y N 24.131 37.641 27.679 1.155 -1.023 -1.214 HN2 23S 23 23S HXT HXT H 0 1 N Y N Y N Y ? ? ? 6.015 0.429 0.177 HXT 23S 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 23S CD2 CE2 DOUB Y N 1 23S CD2 CG SING Y N 2 23S CD2 CZ3 SING Y N 3 23S CE2 NE1 SING Y N 4 23S CE2 SEL SING Y N 5 23S NE1 CD1 SING Y N 6 23S NE1 HE1 SING N N 7 23S CD1 CG DOUB Y N 8 23S CD1 HD1 SING N N 9 23S CG CB SING N N 10 23S SEL CZ2 SING Y N 11 23S CZ2 CZ3 DOUB Y N 12 23S CZ2 HZ2 SING N N 13 23S CZ3 HZ3 SING N N 14 23S CB CA SING N N 15 23S CB HB1 SING N N 16 23S CB HB2 SING N N 17 23S CA N SING N N 18 23S CA C SING N N 19 23S CA HA SING N N 20 23S N H SING N N 21 23S N H2 SING N N 22 23S C O DOUB N N 23 23S C OXT SING N N 24 23S 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 23S SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2c1cc[se]c1nc2" 23S SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c2[se]ccc12)C(O)=O" 23S SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c2[se]ccc12)C(O)=O" 23S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c[se]c2c1c(c[nH]2)C[C@@H](C(=O)O)N" 23S SMILES "OpenEye OEToolkits" 1.5.0 "c1c[se]c2c1c(c[nH]2)CC(C(=O)O)N" 23S InChI InChI 1.03 "InChI=1S/C9H10N2O2Se/c10-7(9(12)13)3-5-4-11-8-6(5)1-2-14-8/h1-2,4,7,11H,3,10H2,(H,12,13)/t7-/m0/s1" 23S InChIKey InChI 1.03 MXAFHQSEFHIRDF-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 23S "SYSTEMATIC NAME" ACDLabs 10.04 "3-(6H-selenopheno[2,3-b]pyrrol-4-yl)-L-alanine" 23S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(6H-selenopheno[3,2-d]pyrrol-4-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 23S "Create component" 2004-01-02 RCSB 23S "Modify descriptor" 2011-06-04 RCSB 23S "Modify backbone" 2023-11-03 PDBE #