data_1UJ
# 
_chem_comp.id                                    1UJ 
_chem_comp.name                                  "methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-07 
_chem_comp.pdbx_modified_date                    2013-07-12 
_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                        250.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1UJ 
_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        4KZ0 
_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 
1UJ O2  O2  O 0 1 N N N 15.628 15.227 22.048 3.991  -1.606 0.005  O2  1UJ 1  
1UJ C7  C7  C 0 1 N N N 15.204 14.324 22.766 4.511  -0.511 0.001  C7  1UJ 2  
1UJ C8  C8  C 0 1 N N N 13.741 14.168 23.062 6.014  -0.390 -0.006 C8  1UJ 3  
1UJ N1  N1  N 0 1 N N N 16.029 13.394 23.364 3.746  0.599  -0.003 N1  1UJ 4  
1UJ C6  C6  C 0 1 Y N N 17.386 13.231 23.148 2.367  0.488  -0.002 C6  1UJ 5  
1UJ N   N   N 0 1 Y N N 18.051 12.345 23.838 1.717  -0.626 0.002  N   1UJ 6  
1UJ S   S   S 0 1 Y N N 18.287 14.157 21.967 1.250  1.845  0.001  S   1UJ 7  
1UJ C9  C9  C 0 1 Y N N 19.710 13.270 22.432 -0.117 0.734  0.000  C9  1UJ 8  
1UJ C5  C5  C 0 1 Y N N 19.392 12.356 23.445 0.379  -0.577 0.002  C5  1UJ 9  
1UJ C4  C4  C 0 1 Y N N 20.402 11.546 23.963 -0.543 -1.650 0.003  C4  1UJ 10 
1UJ C3  C3  C 0 1 Y N N 21.690 11.655 23.457 -1.879 -1.417 0.001  C3  1UJ 11 
1UJ C10 C10 C 0 1 Y N N 20.995 13.377 21.916 -1.485 0.968  0.002  C10 1UJ 12 
1UJ C2  C2  C 0 1 Y N N 21.997 12.553 22.430 -2.375 -0.105 -0.002 C2  1UJ 13 
1UJ C1  C1  C 0 1 N N N 23.365 12.576 21.817 -3.828 0.138  -0.001 C1  1UJ 14 
1UJ O1  O1  O 0 1 N N N 24.315 11.963 22.244 -4.254 1.276  0.004  O1  1UJ 15 
1UJ O   O   O 0 1 N N N 23.429 13.381 20.747 -4.685 -0.902 -0.005 O   1UJ 16 
1UJ C   C   C 0 1 N N N 24.666 13.373 19.988 -6.103 -0.589 -0.003 C   1UJ 17 
1UJ H1  H1  H 0 1 N N N 13.176 14.960 22.548 6.371  -0.363 -1.035 H1  1UJ 18 
1UJ H2  H2  H 0 1 N N N 13.398 13.185 22.708 6.307  0.526  0.506  H2  1UJ 19 
1UJ H3  H3  H 0 1 N N N 13.576 14.245 24.147 6.449  -1.248 0.507  H3  1UJ 20 
1UJ H4  H4  H 0 1 N N N 15.602 12.773 24.022 4.162  1.475  -0.005 H4  1UJ 21 
1UJ H5  H5  H 0 1 N N N 20.184 10.840 24.751 -0.178 -2.666 0.004  H5  1UJ 22 
1UJ H6  H6  H 0 1 N N N 22.472 11.032 23.866 -2.568 -2.249 0.001  H6  1UJ 23 
1UJ H7  H7  H 0 1 N N N 21.215 14.085 21.131 -1.860 1.981  0.000  H7  1UJ 24 
1UJ H8  H8  H 0 1 N N N 24.583 14.073 19.144 -6.346 -0.012 0.890  H8  1UJ 25 
1UJ H9  H9  H 0 1 N N N 25.498 13.681 20.639 -6.347 -0.005 -0.890 H9  1UJ 26 
1UJ H10 H10 H 0 1 N N N 24.855 12.359 19.606 -6.680 -1.513 -0.007 H10 1UJ 27 
# 
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 
1UJ C   O   SING N N 1  
1UJ O   C1  SING N N 2  
1UJ C1  O1  DOUB N N 3  
1UJ C1  C2  SING N N 4  
1UJ C10 C2  DOUB Y N 5  
1UJ C10 C9  SING Y N 6  
1UJ S   C9  SING Y N 7  
1UJ S   C6  SING Y N 8  
1UJ O2  C7  DOUB N N 9  
1UJ C2  C3  SING Y N 10 
1UJ C9  C5  DOUB Y N 11 
1UJ C7  C8  SING N N 12 
1UJ C7  N1  SING N N 13 
1UJ C6  N1  SING N N 14 
1UJ C6  N   DOUB Y N 15 
1UJ C5  N   SING Y N 16 
1UJ C5  C4  SING Y N 17 
1UJ C3  C4  DOUB Y N 18 
1UJ C8  H1  SING N N 19 
1UJ C8  H2  SING N N 20 
1UJ C8  H3  SING N N 21 
1UJ N1  H4  SING N N 22 
1UJ C4  H5  SING N N 23 
1UJ C3  H6  SING N N 24 
1UJ C10 H7  SING N N 25 
1UJ C   H8  SING N N 26 
1UJ C   H9  SING N N 27 
1UJ C   H10 SING N N 28 
# 
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 
1UJ SMILES           ACDLabs              12.01 "O=C(OC)c1ccc2nc(sc2c1)NC(=O)C"                                                                 
1UJ InChI            InChI                1.03  "InChI=1S/C11H10N2O3S/c1-6(14)12-11-13-8-4-3-7(10(15)16-2)5-9(8)17-11/h3-5H,1-2H3,(H,12,13,14)" 
1UJ InChIKey         InChI                1.03  SJYCCQFFJCNNSS-UHFFFAOYSA-N                                                                     
1UJ SMILES_CANONICAL CACTVS               3.370 "COC(=O)c1ccc2nc(NC(C)=O)sc2c1"                                                                 
1UJ SMILES           CACTVS               3.370 "COC(=O)c1ccc2nc(NC(C)=O)sc2c1"                                                                 
1UJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2ccc(cc2s1)C(=O)OC"                                                                 
1UJ SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2ccc(cc2s1)C(=O)OC"                                                                 
# 
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 
1UJ "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate" 
1UJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl 2-acetamido-1,3-benzothiazole-6-carboxylate"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1UJ "Create component" 2013-06-07 RCSB 
1UJ "Initial release"  2013-07-17 RCSB 
# 
