data_B3S # _chem_comp.id B3S _chem_comp.name "(3R)-3-AMINO-4-HYDROXYBUTANOIC ACID" _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-28 _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 119.119 _chem_comp.one_letter_code S _chem_comp.three_letter_code B3S _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 B3S N N N 0 1 N N N Y Y N -3.069 -6.277 9.448 -0.769 -1.209 2.179 N B3S 1 B3S OD OD O 0 1 N N N N N N -1.472 -9.287 9.067 1.055 -3.391 2.203 OD B3S 2 B3S CG CG C 0 1 N N N N N N -2.588 -8.528 9.473 1.157 -2.347 1.246 CG B3S 3 B3S CA CB C 0 1 N N R Y N N -2.263 -7.177 10.174 0.636 -1.016 1.806 CB B3S 4 B3S CB CA C 0 1 N N N Y N N -0.847 -6.609 10.238 0.744 0.138 0.794 CA B3S 5 B3S C C C 0 1 N N N Y N Y -0.805 -5.615 11.444 2.166 0.440 0.369 C B3S 6 B3S O O O 0 1 N N N Y N Y -0.871 -5.982 12.623 3.163 0.255 1.053 O B3S 7 B3S OXT OXT O 0 1 N Y N Y N Y -0.702 -4.341 11.134 2.221 0.908 -0.905 OXT B3S 8 B3S H H H 0 1 N N N Y Y N -3.260 -5.472 10.010 -1.465 -0.891 1.544 H B3S 9 B3S H2 H2 H 0 1 N Y N Y Y N -2.590 -5.997 8.616 -0.968 -1.456 3.121 H2 B3S 10 B3S HD HD H 0 1 N N N N N N -1.527 -9.458 8.134 0.117 -3.464 2.441 HD B3S 11 B3S HG3 HG3 H 0 1 N N N N N N -3.178 -8.300 8.573 0.594 -2.651 0.356 HG3 B3S 12 B3S HG2 HG2 H 0 1 N N N N N N -3.117 -9.139 10.219 2.211 -2.265 0.958 HG2 B3S 13 B3S HA HB H 0 1 N N N Y N N -2.434 -7.343 11.248 1.201 -0.764 2.711 HB B3S 14 B3S HB1 HA1 H 0 1 N N N Y N N -0.118 -7.419 10.386 0.201 -0.110 -0.127 HA1 B3S 15 B3S HB2 HA2 H 0 1 N N N Y N N -0.589 -6.096 9.300 0.294 1.043 1.221 HA2 B3S 16 B3S HXT HXT H 0 1 N Y N Y N Y -0.691 -3.821 11.929 3.123 1.090 -1.245 HXT B3S 17 # 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 B3S N CA SING N N 1 B3S N H SING N N 2 B3S N H2 SING N N 3 B3S OD CG SING N N 4 B3S OD HD SING N N 5 B3S CG CA SING N N 6 B3S CG HG3 SING N N 7 B3S CG HG2 SING N N 8 B3S CA CB SING N N 9 B3S CA HA SING N N 10 B3S CB C SING N N 11 B3S CB HB1 SING N N 12 B3S CB HB2 SING N N 13 B3S C OXT SING N N 14 B3S C O DOUB N N 15 B3S OXT HXT SING N N 16 # 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 B3S SMILES ACDLabs 10.04 "O=C(O)CC(N)CO" B3S SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CO)CC(O)=O" B3S SMILES CACTVS 3.341 "N[CH](CO)CC(O)=O" B3S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H](CO)N)C(=O)O" B3S SMILES "OpenEye OEToolkits" 1.5.0 "C(C(CO)N)C(=O)O" B3S InChI InChI 1.03 "InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1" B3S InChIKey InChI 1.03 BUZICZZQJDLXJN-GSVOUGTGSA-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 B3S "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-amino-4-hydroxybutanoic acid" B3S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-amino-4-hydroxy-butanoic 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 B3S "Create component" 2007-02-28 RCSB B3S "Modify descriptor" 2011-06-04 RCSB B3S "Modify backbone" 2023-11-03 PDBE #