data_013
# 
_chem_comp.id                                    013 
_chem_comp.name                                  "1,3-thiazol-5-ylmethyl hydrogen carbonate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H5 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-12-10 
_chem_comp.pdbx_modified_date                    2012-01-13 
_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                        159.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     013 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3NDW 
_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.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 
013 C1   C1   C 0 1 Y N N 16.662 17.790 1.494 1.577  1.332  0.114  C1   013 1  
013 C2   C2   C 0 1 Y N N 16.229 17.935 2.784 0.893  0.207  0.347  C2   013 2  
013 S3   S3   S 0 1 Y N N 17.345 17.324 4.036 1.962  -1.155 0.021  S3   013 3  
013 C4   C4   C 0 1 Y N N 18.316 17.113 2.555 3.222  -0.078 -0.396 C4   013 4  
013 N5   N5   N 0 1 Y N N 17.867 17.366 1.377 2.820  1.143  -0.282 N5   013 5  
013 C6   C6   C 0 1 N N N 15.073 18.417 3.489 -0.539 0.121  0.806  C6   013 6  
013 O7   O7   O 0 1 N N N 15.186 19.813 3.708 -1.417 0.077  -0.350 O7   013 7  
013 C10  C10  C 0 1 N N N 14.216 20.602 4.339 -2.739 -0.001 -0.111 C10  013 8  
013 O24  O24  O 0 1 N N N 13.103 20.170 4.660 -3.148 -0.033 1.032  O24  013 9  
013 H1   H1   H 0 1 N N N 16.038 18.015 0.641 1.146  2.314  0.236  H1   013 10 
013 H4   H4   H 0 1 N N N 19.330 16.755 2.652 4.212  -0.376 -0.709 H4   013 11 
013 H61  H61  H 0 1 N N N 14.172 18.215 2.891 -0.676 -0.783 1.401  H61  013 12 
013 H62A H62A H 0 0 N N N 14.997 17.902 4.458 -0.780 0.994  1.413  H62A 013 13 
013 OXT  OXT  O 0 1 N Y N ?      ?      ?     -3.606 -0.045 -1.137 OXT  013 14 
013 HXT  HXT  H 0 1 N Y N ?      ?      ?     -4.546 -0.101 -0.916 HXT  013 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 
013 C1  C2   DOUB Y N 1  
013 C1  N5   SING Y N 2  
013 C1  H1   SING N N 3  
013 C2  S3   SING Y N 4  
013 C2  C6   SING N N 5  
013 S3  C4   SING Y N 6  
013 C4  N5   DOUB Y N 7  
013 C4  H4   SING N N 8  
013 C6  O7   SING N N 9  
013 C6  H61  SING N N 10 
013 C6  H62A SING N N 11 
013 O7  C10  SING N N 12 
013 C10 O24  DOUB N N 13 
013 C10 OXT  SING N N 14 
013 OXT HXT  SING N N 15 
# 
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 
013 SMILES           ACDLabs              12.01 "O=C(O)OCc1scnc1"                                             
013 SMILES_CANONICAL CACTVS               3.370 "OC(=O)OCc1scnc1"                                             
013 SMILES           CACTVS               3.370 "OC(=O)OCc1scnc1"                                             
013 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c(scn1)COC(=O)O"                                           
013 SMILES           "OpenEye OEToolkits" 1.7.0 "c1c(scn1)COC(=O)O"                                           
013 InChI            InChI                1.03  "InChI=1S/C5H5NO3S/c7-5(8)9-2-4-1-6-3-10-4/h1,3H,2H2,(H,7,8)" 
013 InChIKey         InChI                1.03  KMTXKJAMNZYVII-UHFFFAOYSA-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 
013 "SYSTEMATIC NAME" ACDLabs              12.01 "1,3-thiazol-5-ylmethyl hydrogen carbonate" 
013 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1,3-thiazol-5-ylmethyl hydrogen carbonate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
013 "Create component"  2010-12-10 RCSB 
013 "Modify descriptor" 2011-06-04 RCSB 
# 
