data_BB6 # _chem_comp.id BB6 _chem_comp.name "(2Z)-2-amino-3-sulfanylbut-2-enoic acid" _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H7 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 2009-01-15 _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 133.169 _chem_comp.one_letter_code C _chem_comp.three_letter_code BB6 _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 2C77 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BB6 N N N 0 1 N N N Y Y N 7.189 -6.926 30.355 -0.038 1.859 0.161 N BB6 1 BB6 CA CA C 0 1 N N N Y N N 6.244 -7.797 29.856 0.259 0.486 0.028 CA BB6 2 BB6 C C C 0 1 N N N Y N Y 4.985 -8.087 30.701 1.604 0.060 -0.079 C BB6 3 BB6 O O O 0 1 N N N Y N Y 3.935 -8.531 30.205 2.145 0.017 -1.168 O BB6 4 BB6 CB CB C 0 1 N N N N N N 6.569 -8.312 28.611 -0.742 -0.424 0.001 CB BB6 5 BB6 SG SG S 0 1 N N N N N N 8.074 -7.661 28.101 -2.420 0.113 -0.014 SG BB6 6 BB6 CD CD C 0 1 N N N N N N 5.760 -9.315 27.751 -0.422 -1.897 -0.015 CD BB6 7 BB6 OXT OXT O 0 1 N Y N Y N Y 4.998 -7.463 31.900 2.289 -0.298 1.029 OXT BB6 8 BB6 H H H 0 1 N N N Y Y N 7.858 -6.715 29.642 0.680 2.511 0.180 H BB6 9 BB6 H2 H1 H 0 1 N Y N Y Y N 6.741 -6.083 30.652 -0.961 2.151 0.230 H1 BB6 10 BB6 HXT HXT H 0 1 N Y N Y N Y 4.117 -7.437 32.253 3.199 -0.573 0.857 HXT BB6 11 BB6 HG HG H 0 1 N Y N N N N 8.061 -7.496 26.812 -3.076 -1.135 -0.040 HG BB6 12 BB6 HD1C HD1C H 0 0 N N N N N N 5.568 -8.878 26.760 0.655 -2.036 0.083 HD1C BB6 13 BB6 HD2C HD2C H 0 0 N N N N N N 6.335 -10.246 27.636 -0.929 -2.388 0.815 HD2C BB6 14 BB6 HD3C HD3C H 0 0 N N N N N N 4.803 -9.534 28.247 -0.760 -2.332 -0.956 HD3C BB6 15 # 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 BB6 N CA SING N N 1 BB6 CA C SING N N 2 BB6 CA CB DOUB N N 3 BB6 C O DOUB N N 4 BB6 C OXT SING N Z 5 BB6 CB SG SING N N 6 BB6 CB CD SING N N 7 BB6 N H SING N N 8 BB6 N H2 SING N N 9 BB6 OXT HXT SING N N 10 BB6 SG HG SING N N 11 BB6 CD HD1C SING N N 12 BB6 CD HD2C SING N N 13 BB6 CD HD3C SING N N 14 # 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 BB6 SMILES ACDLabs 10.04 "O=C(O)/C(N)=C(/S)C" BB6 SMILES_CANONICAL CACTVS 3.352 "CC(/S)=C(/N)C(O)=O" BB6 SMILES CACTVS 3.352 "CC(S)=C(N)C(O)=O" BB6 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C/C(=C(\C(=O)O)/N)/S" BB6 SMILES "OpenEye OEToolkits" 1.6.1 "CC(=C(C(=O)O)N)S" BB6 InChI InChI 1.03 "InChI=1S/C4H7NO2S/c1-2(8)3(5)4(6)7/h8H,5H2,1H3,(H,6,7)/b3-2-" BB6 InChIKey InChI 1.03 UDVAMSWYAZEHGC-IHWYPQMZSA-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 BB6 "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z)-2-amino-3-sulfanylbut-2-enoic acid" BB6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(Z)-2-amino-3-sulfanyl-but-2-enoic 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 BB6 "Create component" 2009-01-15 EBI BB6 "Modify descriptor" 2011-06-04 RCSB BB6 "Modify backbone" 2023-11-03 PDBE #