data_BIY
# 
_chem_comp.id                                    BIY 
_chem_comp.name                                  "(3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicarboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-06-04 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        217.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BIY 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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 
BIY O14  O14  O 0 1 N N N N N N 14.167 13.266 28.238 -3.065 -0.508 1.253  O14  BIY 1  
BIY C12  C12  C 0 1 N N N N N N 13.031 13.186 28.675 -2.677 0.063  0.251  C12  BIY 2  
BIY C3   C3   C 0 1 N N N N N N 12.654 14.141 29.736 -1.311 -0.005 -0.118 C3   BIY 3  
BIY C2   C2   C 0 1 N N N N N N 11.537 14.288 30.269 -0.897 0.630  -1.226 C2   BIY 4  
BIY N1   N1   N 0 1 N N N N N N 10.757 14.748 31.066 0.383  0.624  -1.692 N1   BIY 5  
BIY S4   S4   S 0 1 N N N N N N 13.743 15.226 30.373 -0.187 -0.915 0.891  S4   BIY 6  
BIY C5   C5   C 0 1 N N N N N N 12.611 16.418 31.059 1.247  -1.109 -0.210 C5   BIY 7  
BIY C11  C11  C 0 1 N N N N N N 12.027 17.240 29.906 0.934  -2.144 -1.293 C11  BIY 8  
BIY C10  C10  C 0 1 N N N N N N 13.490 17.350 31.880 2.465  -1.558 0.599  C10  BIY 9  
BIY C6   C6   C 0 1 N N S N N N 11.506 15.707 31.895 1.527  0.255  -0.858 C6   BIY 10 
BIY C7   C7   C 0 1 N N N N N N 12.104 15.053 33.130 1.722  1.291  0.219  C7   BIY 11 
BIY O9   O9   O 0 1 N N N N N N 12.320 15.754 34.143 0.812  2.025  0.523  O9   BIY 12 
BIY O8   O8   O 0 1 N N N N N N 12.381 13.830 33.113 2.907  1.397  0.841  O8   BIY 13 
BIY OXT  OXT  O 0 1 N Y N N N N 12.078 12.281 28.274 -3.548 0.756  -0.512 OXT  BIY 14 
BIY HXT  HXT  H 0 1 N N N N N N 12.438 11.720 27.598 -4.457 0.741  -0.183 HXT  BIY 15 
BIY H1   H1   H 0 1 N N N N N N 10.008 15.210 30.592 0.542  0.875  -2.615 H1   BIY 16 
BIY H2   H2   H 0 1 N N N N N N 10.912 13.628 29.685 -1.632 1.185  -1.789 H2   BIY 17 
BIY H6   H6   H 0 1 N N N N N N 10.787 16.463 32.243 2.423  0.192  -1.475 H6   BIY 18 
BIY H111 H111 H 0 0 N N N N N N 11.887 18.281 30.232 0.075  -1.812 -1.875 H111 BIY 19 
BIY H112 H112 H 0 0 N N N N N N 12.718 17.213 29.050 1.797  -2.256 -1.949 H112 BIY 20 
BIY H113 H113 H 0 0 N N N N N N 11.057 16.816 29.608 0.707  -3.102 -0.825 H113 BIY 21 
BIY H101 H101 H 0 0 N N N N N N 13.702 16.890 32.856 2.250  -2.512 1.081  H101 BIY 22 
BIY H102 H102 H 0 0 N N N N N N 14.435 17.528 31.346 3.321  -1.673 -0.066 H102 BIY 23 
BIY H103 H103 H 0 0 N N N N N N 12.968 18.306 32.032 2.693  -0.810 1.359  H103 BIY 24 
BIY H8   H8   H 0 1 N N N N N N 12.752 13.577 33.950 2.984  2.076  1.525  H8   BIY 25 
# 
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 
BIY O14 C12  DOUB N N 1  
BIY C12 C3   SING N N 2  
BIY C3  C2   DOUB N N 3  
BIY C2  N1   SING N N 4  
BIY C3  S4   SING N N 5  
BIY S4  C5   SING N N 6  
BIY C5  C11  SING N N 7  
BIY C5  C10  SING N N 8  
BIY N1  C6   SING N N 9  
BIY C5  C6   SING N N 10 
BIY C6  C7   SING N N 11 
BIY C7  O9   DOUB N N 12 
BIY C7  O8   SING N N 13 
BIY C12 OXT  SING N N 14 
BIY OXT HXT  SING N N 15 
BIY N1  H1   SING N N 16 
BIY C2  H2   SING N N 17 
BIY C6  H6   SING N N 18 
BIY C11 H111 SING N N 19 
BIY C11 H112 SING N N 20 
BIY C11 H113 SING N N 21 
BIY C10 H101 SING N N 22 
BIY C10 H102 SING N N 23 
BIY C10 H103 SING N N 24 
BIY O8  H8   SING N N 25 
# 
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 
BIY SMILES           ACDLabs              10.04 "O=C(O)C=1SC(C)(C)C(C(=O)O)NC=1"                                                                    
BIY SMILES_CANONICAL CACTVS               3.352 "CC1(C)SC(=CN[C@H]1C(O)=O)C(O)=O"                                                                   
BIY SMILES           CACTVS               3.352 "CC1(C)SC(=CN[CH]1C(O)=O)C(O)=O"                                                                    
BIY SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC1([C@@H](NC=C(S1)C(=O)O)C(=O)O)C"                                                                
BIY SMILES           "OpenEye OEToolkits" 1.6.1 "CC1(C(NC=C(S1)C(=O)O)C(=O)O)C"                                                                     
BIY InChI            InChI                1.03  "InChI=1S/C8H11NO4S/c1-8(2)5(7(12)13)9-3-4(14-8)6(10)11/h3,5,9H,1-2H3,(H,10,11)(H,12,13)/t5-/m0/s1" 
BIY InChIKey         InChI                1.03  VSZLPINYHQLOJH-YFKPBYRVSA-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 
BIY "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicarboxylic acid" 
BIY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(5S)-6,6-dimethyl-4,5-dihydro-1,4-thiazine-2,5-dicarboxylic 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 
BIY "Create component"  2009-06-04 RCSB 
BIY "Modify descriptor" 2011-06-04 RCSB 
BIY "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            BIY 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C12 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
