data_S2P # _chem_comp.id S2P _chem_comp.name "(2S)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H7 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-29 _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 189.192 _chem_comp.one_letter_code A _chem_comp.three_letter_code S2P _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 3BFT _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 S2P CD2 CD2 C 0 1 Y N N 102.127 27.104 40.253 -1.573 0.920 -0.248 CD2 S2P 1 S2P CG CG C 0 1 Y N N 102.270 25.966 41.207 -0.844 -0.246 -0.381 CG S2P 2 S2P ND1 ND1 N 0 1 Y N N 102.528 24.824 40.566 -1.493 -1.342 -0.122 ND1 S2P 3 S2P CB CB C 0 1 N N N 102.126 26.175 42.700 0.605 -0.247 -0.797 CB S2P 4 S2P CA CA C 0 1 N N S 103.502 26.411 43.373 1.492 -0.156 0.446 CA S2P 5 S2P OD2 OD2 O 0 1 N N N 101.885 28.215 40.766 -1.063 2.160 -0.477 OD2 S2P 6 S2P O O O 0 1 N N N 102.546 27.499 45.377 3.624 0.709 -0.063 O S2P 7 S2P C C C 0 1 N N N 103.351 26.639 44.917 2.938 -0.281 0.041 C S2P 8 S2P OXT OXT O 0 1 N Y N 104.121 25.849 45.538 3.464 -1.491 -0.205 OXT S2P 9 S2P NE2 NE2 N 0 1 Y N N 102.273 26.782 38.929 -2.814 0.700 0.117 NE2 S2P 10 S2P N N N 0 1 N N N 104.528 25.262 43.159 1.279 1.139 1.107 N S2P 11 S2P SE1 SE1 S 0 1 Y N N 102.601 25.055 38.812 -2.961 -0.980 0.275 SE1 S2P 12 S2P HB HB H 0 1 N N N 101.489 27.055 42.876 0.827 -1.168 -1.336 HB S2P 13 S2P HBA HBA H 0 1 N N N 101.677 25.270 43.136 0.798 0.608 -1.444 HBA S2P 14 S2P HA HA H 0 1 N N N 103.893 27.310 42.875 1.237 -0.962 1.135 HA S2P 15 S2P HOD2 HOD2 H 0 0 N N N 101.823 28.122 41.709 -1.159 2.462 -1.391 HOD2 S2P 16 S2P HXT HXT H 0 1 N Y N 104.023 25.981 46.474 4.396 -1.521 -0.462 HXT S2P 17 S2P H H H 0 1 N N N 104.748 25.188 42.186 1.805 1.198 1.965 H S2P 18 S2P H2 H2 H 0 1 N Y N 105.361 25.459 43.675 1.508 1.902 0.488 H2 S2P 19 # 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 S2P CD2 CG SING Y N 1 S2P CD2 OD2 SING N N 2 S2P CD2 NE2 DOUB Y N 3 S2P CG ND1 DOUB Y N 4 S2P CG CB SING N N 5 S2P ND1 SE1 SING Y N 6 S2P CB CA SING N N 7 S2P CA C SING N N 8 S2P CA N SING N N 9 S2P O C DOUB N N 10 S2P C OXT SING N N 11 S2P NE2 SE1 SING Y N 12 S2P CB HB SING N N 13 S2P CB HBA SING N N 14 S2P CA HA SING N N 15 S2P OD2 HOD2 SING N N 16 S2P OXT HXT SING N N 17 S2P N H SING N N 18 S2P N H2 SING N N 19 # 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 S2P SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1nsnc1O" S2P SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1nsnc1O)C(O)=O" S2P SMILES CACTVS 3.341 "N[CH](Cc1nsnc1O)C(O)=O" S2P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(c1c(nsn1)O)[C@@H](C(=O)O)N" S2P SMILES "OpenEye OEToolkits" 1.5.0 "C(c1c(nsn1)O)C(C(=O)O)N" S2P InChI InChI 1.03 "InChI=1S/C5H7N3O3S/c6-2(5(10)11)1-3-4(9)8-12-7-3/h2H,1,6H2,(H,8,9)(H,10,11)/t2-/m0/s1" S2P InChIKey InChI 1.03 SEVVPWOEIHLQGH-REOHCLBHSA-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 S2P "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-hydroxy-1,2,5-thiadiazol-3-yl)-L-alanine" S2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-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 S2P "Create component" 2007-11-29 PDBJ S2P "Modify aromatic_flag" 2011-06-04 RCSB S2P "Modify descriptor" 2011-06-04 RCSB #