data_9OE
# 
_chem_comp.id                                    9OE 
_chem_comp.name                                  "(5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one" 
_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                     2017-06-16 
_chem_comp.pdbx_modified_date                    2018-06-22 
_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                     9OE 
_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        5O97 
_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.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 
9OE CAA C1  C 0 1 N N N 23.257 51.360 -2.052 4.403  2.129  -0.626 CAA 9OE 1  
9OE CAE C2  C 0 1 N N N 27.104 50.338 1.142  -0.422 1.223  0.227  CAE 9OE 2  
9OE CAF C3  C 0 1 Y N N 25.424 48.684 1.488  0.700  -0.975 0.519  CAF 9OE 3  
9OE CAG C4  C 0 1 Y N N 24.178 48.102 1.284  1.837  -1.753 0.514  CAG 9OE 4  
9OE CAH C5  C 0 1 Y N N 24.926 50.431 -0.075 2.034  0.965  -0.060 CAH 9OE 5  
9OE CAL C6  C 0 1 N N N 29.099 51.486 0.672  -2.963 1.272  0.199  CAL 9OE 6  
9OE CAM C7  C 0 1 Y N N 25.825 49.838 0.817  0.788  0.393  0.229  CAM 9OE 7  
9OE CAN C8  C 0 1 Y N N 23.308 48.695 0.388  3.071  -1.184 0.227  CAN 9OE 8  
9OE CAO C9  C 0 1 Y N N 23.674 49.850 -0.291 3.167  0.178  -0.057 CAO 9OE 9  
9OE CAP C10 C 0 1 N N N 29.138 52.193 -1.463 -3.774 -0.805 -0.271 CAP 9OE 10 
9OE CAQ C11 C 0 1 N N N 27.897 51.015 0.288  -1.645 0.644  0.083  CAQ 9OE 11 
9OE NAB N1  N 0 1 N N N 29.635 51.362 1.889  -3.119 2.608  0.487  NAB 9OE 12 
9OE NAI N2  N 0 1 N N N 29.783 52.134 -0.293 -3.974 0.480  0.005  NAI 9OE 13 
9OE OAC O1  O 0 1 N N N 29.583 52.738 -2.478 -4.631 -1.650 -0.470 OAC 9OE 14 
9OE OAD O2  O 0 1 N N N 22.074 48.187 0.128  4.188  -1.957 0.224  OAD 9OE 15 
9OE OAJ O3  O 0 1 N N N 22.741 50.355 -1.163 4.378  0.730  -0.337 OAJ 9OE 16 
9OE SAK S1  S 0 1 N N N 27.668 51.407 -1.338 -2.018 -1.052 -0.292 SAK 9OE 17 
9OE H1  H1  H 0 1 N N N 22.453 51.712 -2.715 3.780  2.332  -1.497 H1  9OE 18 
9OE H2  H2  H 0 1 N N N 23.644 52.205 -1.464 4.020  2.683  0.231  H2  9OE 19 
9OE H3  H3  H 0 1 N N N 24.070 50.932 -2.657 5.427  2.440  -0.831 H3  9OE 20 
9OE H4  H4  H 0 1 N N N 27.472 50.167 2.143  -0.342 2.294  0.340  H4  9OE 21 
9OE H6  H6  H 0 1 N N N 26.105 48.226 2.191  -0.258 -1.420 0.743  H6  9OE 22 
9OE H7  H7  H 0 1 N N N 23.895 47.205 1.815  1.768  -2.808 0.734  H7  9OE 23 
9OE H8  H8  H 0 1 N N N 25.199 51.337 -0.596 2.107  2.019  -0.284 H8  9OE 24 
9OE H9  H9  H 0 1 N N N 30.537 51.748 2.080  -2.339 3.169  0.621  H9  9OE 25 
9OE H10 H10 H 0 1 N N N 29.134 50.883 2.610  -4.008 2.988  0.556  H10 9OE 26 
9OE H11 H11 H 0 1 N N N 21.938 47.403 0.647  4.391  -2.352 -0.635 H11 9OE 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 
9OE OAC CAP DOUB N N 1  
9OE CAA OAJ SING N N 2  
9OE CAP SAK SING N N 3  
9OE CAP NAI SING N N 4  
9OE SAK CAQ SING N N 5  
9OE OAJ CAO SING N N 6  
9OE NAI CAL DOUB N N 7  
9OE CAO CAH DOUB Y N 8  
9OE CAO CAN SING Y N 9  
9OE CAH CAM SING Y N 10 
9OE OAD CAN SING N N 11 
9OE CAQ CAL SING N N 12 
9OE CAQ CAE DOUB N Z 13 
9OE CAN CAG DOUB Y N 14 
9OE CAL NAB SING N N 15 
9OE CAM CAE SING N N 16 
9OE CAM CAF DOUB Y N 17 
9OE CAG CAF SING Y N 18 
9OE CAA H1  SING N N 19 
9OE CAA H2  SING N N 20 
9OE CAA H3  SING N N 21 
9OE CAE H4  SING N N 22 
9OE CAF H6  SING N N 23 
9OE CAG H7  SING N N 24 
9OE CAH H8  SING N N 25 
9OE NAB H9  SING N N 26 
9OE NAB H10 SING N N 27 
9OE OAD H11 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 
9OE InChI            InChI                1.03  "InChI=1S/C11H10N2O3S/c1-16-8-4-6(2-3-7(8)14)5-9-10(12)13-11(15)17-9/h2-5,14H,1H3,(H2,12,13,15)/b9-5-" 
9OE InChIKey         InChI                1.03  QXUJSIBXSHADES-UITAMQMPSA-N                                                                            
9OE SMILES_CANONICAL CACTVS               3.385 "COc1cc(ccc1O)/C=C/2SC(=O)N=C/2N"                                                                      
9OE SMILES           CACTVS               3.385 "COc1cc(ccc1O)C=C2SC(=O)N=C2N"                                                                         
9OE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(ccc1O)/C=C\2/C(=NC(=O)S2)N"                                                                    
9OE SMILES           "OpenEye OEToolkits" 2.0.6 "COc1cc(ccc1O)C=C2C(=NC(=O)S2)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 
9OE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9OE "Create component" 2017-06-16 EBI  
9OE "Initial release"  2018-06-27 RCSB 
# 
