data_UXS # _chem_comp.id UXS _chem_comp.name "(2S)-2-amino-4-(methylsulfanyl)butan-1-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H13 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-04 _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 135.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UXS _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 6XA4 _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 UXS C C01 C 0 1 N N N Y N Y 8.083 -3.126 19.776 2.702 0.731 0.118 C01 UXS 1 UXS O O02 O 0 1 N N N Y N Y 6.733 -3.499 19.455 3.901 0.132 -0.379 O02 UXS 2 UXS CA C03 C 0 1 N N S Y N N 7.913 -1.669 20.191 1.506 -0.157 -0.232 C03 UXS 3 UXS C04 C04 C 0 1 N N N N N N 7.346 -0.872 18.954 0.212 0.542 0.189 C04 UXS 4 UXS C05 C05 C 0 1 N N N N N N 7.113 0.528 19.283 -0.989 -0.287 -0.273 C05 UXS 5 UXS S06 S06 S 0 1 N N N N N N 6.458 1.400 17.769 -2.523 0.542 0.227 S06 UXS 6 UXS C07 C07 C 0 1 N N N N N N 4.922 2.105 18.413 -3.811 -0.573 -0.399 C07 UXS 7 UXS N N08 N 0 1 N N N Y Y N 9.269 -1.165 20.603 1.623 -1.439 0.475 N08 UXS 8 UXS H1 H1 H 0 1 N N N Y N Y 6.713 -4.407 19.177 4.701 0.642 -0.193 H1 UXS 9 UXS HA H2 H 0 1 N N N Y N N 7.205 -1.595 21.030 1.489 -0.336 -1.308 H2 UXS 10 UXS H3 H3 H 0 1 N N N N N N 6.396 -1.328 18.640 0.189 0.641 1.274 H3 UXS 11 UXS H4 H4 H 0 1 N N N N N N 8.071 -0.929 18.129 0.168 1.531 -0.267 H4 UXS 12 UXS H5 H5 H 0 1 N N N N N N 8.057 0.996 19.600 -0.966 -0.386 -1.358 H5 UXS 13 UXS H6 H6 H 0 1 N N N N N N 6.377 0.599 20.098 -0.945 -1.276 0.183 H6 UXS 14 UXS H7 H7 H 0 1 N N N N N N 4.411 2.663 17.615 -4.793 -0.169 -0.152 H7 UXS 15 UXS H8 H8 H 0 1 N N N N N N 4.269 1.295 18.770 -3.717 -0.665 -1.481 H8 UXS 16 UXS H9 H9 H 0 1 N N N N N N 5.152 2.785 19.246 -3.696 -1.554 0.061 H9 UXS 17 UXS H H10 H 0 1 N N N Y Y N 9.597 -1.692 21.387 1.641 -1.300 1.475 H10 UXS 18 UXS H2 H11 H 0 1 N Y N Y Y N 9.909 -1.269 19.841 0.879 -2.067 0.211 H11 UXS 19 UXS H13 H13 H 0 1 N N N Y N Y 8.481 -3.734 20.602 2.771 0.837 1.201 H13 UXS 20 UXS H14 H14 H 0 1 N Y N Y N Y 8.743 -3.219 18.901 2.571 1.713 -0.336 H14 UXS 21 # 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 UXS S06 C07 SING N N 1 UXS S06 C05 SING N N 2 UXS C04 C05 SING N N 3 UXS C04 CA SING N N 4 UXS O C SING N N 5 UXS C CA SING N N 6 UXS CA N SING N N 7 UXS O H1 SING N N 8 UXS CA HA SING N N 9 UXS C04 H3 SING N N 10 UXS C04 H4 SING N N 11 UXS C05 H5 SING N N 12 UXS C05 H6 SING N N 13 UXS C07 H7 SING N N 14 UXS C07 H8 SING N N 15 UXS C07 H9 SING N N 16 UXS N H SING N N 17 UXS N H2 SING N N 18 UXS C H13 SING N N 19 UXS C H14 SING N N 20 # 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 UXS SMILES ACDLabs 12.01 "C(C(N)CCSC)O" UXS InChI InChI 1.03 "InChI=1S/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1" UXS InChIKey InChI 1.03 MIQJGZAEWQQAPN-YFKPBYRVSA-N UXS SMILES_CANONICAL CACTVS 3.385 "CSCC[C@H](N)CO" UXS SMILES CACTVS 3.385 "CSCC[CH](N)CO" UXS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CSCC[C@@H](CO)N" UXS SMILES "OpenEye OEToolkits" 2.0.7 "CSCCC(CO)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 UXS "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-(methylsulfanyl)butan-1-ol" UXS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-4-methylsulfanyl-butan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UXS "Create component" 2020-06-04 RCSB UXS "Initial release" 2020-06-17 RCSB UXS "Modify backbone" 2023-11-03 PDBE #