data_BCX # _chem_comp.id BCX _chem_comp.name "(3R)-3-amino-4-sulfanylbutanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-06-05 _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 135.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BCX _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 ? _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 BCX C C C 0 1 N N N Y N Y 2.091 -2.404 0.158 2.194 -0.047 0.118 C BCX 1 BCX N N N 0 1 N N N Y Y N -1.379 -1.805 1.746 -0.337 1.118 -0.814 N BCX 2 BCX CB CA C 0 1 N N R Y N N 0.020 -1.493 1.372 -0.285 -0.037 0.092 CA BCX 3 BCX CC CB C 0 1 N N N N N N 0.755 -0.883 2.591 -1.529 -0.904 -0.116 CB BCX 4 BCX CA CC C 0 1 N N N Y N N 0.724 -2.732 0.809 0.968 -0.862 -0.205 CC BCX 5 BCX SG SG S 0 1 N N N N N N 0.309 0.855 2.767 -3.015 0.075 0.236 SG BCX 6 BCX H2 H2 H 0 1 N Y N Y Y N -1.855 -2.199 0.960 -0.366 0.821 -1.778 HN BCX 7 BCX HB HA H 0 1 N N N Y N N 0.032 -0.744 0.567 -0.255 0.313 1.124 HA BCX 8 BCX HC1 HB H 0 1 N N N N N N 0.465 -1.428 3.502 -1.559 -1.253 -1.148 HB BCX 9 BCX HC2 HBA H 0 1 N N N N N N 1.841 -0.967 2.441 -1.490 -1.761 0.557 HBA BCX 10 BCX HA1 HC1 H 0 1 N N N Y N N 0.075 -3.181 0.043 0.981 -1.137 -1.259 HC BCX 11 BCX HA2 HC2 H 0 1 N N N Y N N 0.894 -3.439 1.635 0.961 -1.765 0.406 HCA BCX 12 BCX O O O 0 1 N N N Y N Y 2.884 -3.312 -0.101 2.078 1.078 0.541 O BCX 13 BCX OXT OXT O 0 1 N Y N Y N Y 2.433 -1.048 -0.142 3.416 -0.574 -0.061 O2 BCX 14 BCX H H H 0 1 N N N Y Y N -1.384 -2.461 2.501 -1.121 1.715 -0.596 H7 BCX 15 BCX HG HG H 0 1 N N N N N N 0.997 1.206 3.813 -4.012 -0.800 0.016 H8 BCX 16 BCX HXT HXT H 0 1 N Y N Y N Y 3.298 -1.018 -0.534 4.172 -0.013 0.160 H9 BCX 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 BCX C CA SING N N 1 BCX N CB SING N N 2 BCX N H2 SING N N 3 BCX CB CC SING N N 4 BCX CB CA SING N N 5 BCX CB HB SING N N 6 BCX CC SG SING N N 7 BCX CC HC1 SING N N 8 BCX CC HC2 SING N N 9 BCX CA HA1 SING N N 10 BCX CA HA2 SING N N 11 BCX C O DOUB N N 12 BCX C OXT SING N N 13 BCX N H SING N N 14 BCX SG HG SING N N 15 BCX 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 BCX SMILES ACDLabs 12.01 "O=C(O)CC(N)CS" BCX InChI InChI 1.03 "InChI=1S/C4H9NO2S/c5-3(2-8)1-4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1" BCX InChIKey InChI 1.03 UGPZHAXXEJECMI-GSVOUGTGSA-N BCX SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CS)CC(O)=O" BCX SMILES CACTVS 3.370 "N[CH](CS)CC(O)=O" BCX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@H](CS)N)C(=O)O" BCX SMILES "OpenEye OEToolkits" 1.7.2 "C(C(CS)N)C(=O)O" # 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 BCX "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-amino-4-sulfanylbutanoic acid" BCX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3R)-3-azanyl-4-sulfanyl-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 BCX "Create component" 2001-06-05 RCSB BCX "Modify descriptor" 2011-06-04 RCSB BCX "Other modification" 2011-09-15 RCSB BCX "Modify backbone" 2023-11-03 PDBE #