data_R2P # _chem_comp.id R2P _chem_comp.name "(2R)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propanoic acid" _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H7 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _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 ? _chem_comp.three_letter_code R2P _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 3BFU _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 R2P ND1 ND1 N 0 1 Y N N -1.802 3.612 15.544 -1.494 -1.342 0.122 ND1 R2P 1 R2P N N N 0 1 N N N -1.582 1.124 13.826 1.278 1.140 -1.105 N R2P 2 R2P CA CA C 0 1 N N R -0.889 0.878 15.152 1.492 -0.156 -0.446 CA R2P 3 R2P C C C 0 1 N N N -0.156 -0.479 15.019 2.938 -0.281 -0.041 C R2P 4 R2P OD2 OD2 O 0 1 N N N 1.390 4.475 16.639 -1.063 2.160 0.478 OD2 R2P 5 R2P CD2 CD2 C 0 1 Y N N 0.172 4.508 16.307 -1.574 0.920 0.250 CD2 R2P 6 R2P NE2 NE2 N 0 1 Y N N -0.591 5.608 16.357 -2.812 0.701 -0.120 NE2 R2P 7 R2P SE1 SE1 S 0 1 Y N N -2.113 5.249 15.846 -2.961 -0.980 -0.275 SE1 R2P 8 R2P CG CG C 0 1 Y N N -0.539 3.333 15.831 -0.844 -0.246 0.381 CG R2P 9 R2P CB CB C 0 1 N N N 0.133 1.967 15.690 0.605 -0.248 0.797 CB R2P 10 R2P O O O 0 1 N N N -0.539 -1.186 14.058 3.624 0.708 0.063 O R2P 11 R2P OXT OXT O 0 1 N Y N 0.735 -0.765 15.874 3.464 -1.491 0.204 OXT R2P 12 R2P H H H 0 1 N N N -2.570 1.178 13.971 1.508 1.903 -0.486 H R2P 13 R2P H2 H2 H 0 1 N Y N -1.255 1.984 13.434 1.805 1.199 -1.964 H2 R2P 14 R2P HA HA H 0 1 N N N -1.690 0.912 15.906 1.237 -0.961 -1.135 HA R2P 15 R2P HOD2 HOD2 H 0 0 N N N 1.931 4.467 15.858 -1.158 2.462 1.392 HOD2 R2P 16 R2P HB HB H 0 1 N N N 0.506 1.650 16.675 0.827 -1.169 1.335 HB R2P 17 R2P HBA HBA H 0 1 N N N 0.959 2.057 14.970 0.798 0.607 1.445 HBA R2P 18 R2P HXT HXT H 0 1 N Y N 1.092 -1.625 15.684 4.396 -1.521 0.460 HXT R2P 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 R2P ND1 SE1 SING Y N 1 R2P ND1 CG DOUB Y N 2 R2P N CA SING N N 3 R2P CA C SING N N 4 R2P CA CB SING N N 5 R2P C O DOUB N N 6 R2P C OXT SING N N 7 R2P OD2 CD2 SING N N 8 R2P CD2 NE2 DOUB Y N 9 R2P CD2 CG SING Y N 10 R2P NE2 SE1 SING Y N 11 R2P CG CB SING N N 12 R2P N H SING N N 13 R2P N H2 SING N N 14 R2P CA HA SING N N 15 R2P OD2 HOD2 SING N N 16 R2P CB HB SING N N 17 R2P CB HBA SING N N 18 R2P OXT HXT 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 R2P SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1nsnc1O" R2P SMILES_CANONICAL CACTVS 3.341 "N[C@H](Cc1nsnc1O)C(O)=O" R2P SMILES CACTVS 3.341 "N[CH](Cc1nsnc1O)C(O)=O" R2P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(c1c(nsn1)O)[C@H](C(=O)O)N" R2P SMILES "OpenEye OEToolkits" 1.5.0 "C(c1c(nsn1)O)C(C(=O)O)N" R2P 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-/m1/s1" R2P InChIKey InChI 1.03 SEVVPWOEIHLQGH-UWTATZPHSA-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 R2P "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-hydroxy-1,2,5-thiadiazol-3-yl)-D-alanine" R2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-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 R2P "Create component" 2007-11-29 PDBJ R2P "Modify aromatic_flag" 2011-06-04 RCSB R2P "Modify descriptor" 2011-06-04 RCSB #