data_TB8
# 
_chem_comp.id                                    TB8 
_chem_comp.name                                  "(~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-27 
_chem_comp.pdbx_modified_date                    2018-08-10 
_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                        197.618 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TB8 
_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        6GXA 
_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 
TB8 CL1 CL1 CL 0 0 N N N 46.553 36.723 83.974 -1.988 -2.162 -0.001 CL1 TB8 1  
TB8 C10 C1  C  0 1 Y N N 44.905 36.088 83.637 -2.158 -0.434 -0.001 C10 TB8 2  
TB8 C09 C2  C  0 1 Y N N 44.004 36.840 82.889 -3.414 0.139  0.004  C09 TB8 3  
TB8 C08 C3  C  0 1 Y N N 42.731 36.343 82.630 -3.550 1.515  0.004  C08 TB8 4  
TB8 C07 C4  C  0 1 Y N N 42.354 35.099 83.119 -2.431 2.329  -0.001 C07 TB8 5  
TB8 C06 C5  C  0 1 Y N N 43.253 34.351 83.867 -1.169 1.774  -0.006 C06 TB8 6  
TB8 C05 C6  C  0 1 Y N N 44.528 34.845 84.125 -1.021 0.383  -0.001 C05 TB8 7  
TB8 C04 C7  C  0 1 N N N 45.488 34.041 84.919 0.322  -0.218 -0.000 C04 TB8 8  
TB8 C03 C8  C  0 1 N N N 45.776 32.802 84.521 1.414  0.572  -0.000 C03 TB8 9  
TB8 C02 C9  C  0 1 N N N 46.728 31.950 85.264 2.750  -0.026 0.001  C02 TB8 10 
TB8 O01 O1  O  0 1 N N N 47.351 32.402 86.213 2.875  -1.237 0.001  O01 TB8 11 
TB8 N12 N1  N  0 1 N N N 46.883 30.689 84.879 3.842  0.764  0.001  N12 TB8 12 
TB8 O13 O2  O  0 1 N N N 48.156 30.133 84.812 5.135  0.186  0.001  O13 TB8 13 
TB8 H1  H1  H  0 1 N N N 44.293 37.809 82.510 -4.293 -0.490 0.007  H1  TB8 14 
TB8 H2  H2  H  0 1 N N N 42.034 36.926 82.047 -4.536 1.957  0.009  H2  TB8 15 
TB8 H3  H3  H  0 1 N N N 41.365 34.715 82.918 -2.546 3.403  -0.001 H3  TB8 16 
TB8 H4  H4  H  0 1 N N N 42.962 33.384 84.249 -0.297 2.411  -0.010 H4  TB8 17 
TB8 H5  H5  H  0 1 N N N 45.947 34.453 85.806 0.433  -1.293 -0.000 H5  TB8 18 
TB8 H6  H6  H  0 1 N N N 45.302 32.411 83.633 1.304  1.646  -0.000 H6  TB8 19 
TB8 H7  H7  H  0 1 N N N 46.084 30.139 84.637 3.743  1.729  0.001  H7  TB8 20 
TB8 H8  H8  H  0 1 N N N 48.757 30.652 85.334 5.855  0.831  0.002  H8  TB8 21 
# 
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 
TB8 C08 C09 DOUB Y N 1  
TB8 C08 C07 SING Y N 2  
TB8 C09 C10 SING Y N 3  
TB8 C07 C06 DOUB Y N 4  
TB8 C10 CL1 SING N N 5  
TB8 C10 C05 DOUB Y N 6  
TB8 C06 C05 SING Y N 7  
TB8 C05 C04 SING N N 8  
TB8 C03 C04 DOUB N E 9  
TB8 C03 C02 SING N N 10 
TB8 O13 N12 SING N N 11 
TB8 N12 C02 SING N N 12 
TB8 C02 O01 DOUB N N 13 
TB8 C09 H1  SING N N 14 
TB8 C08 H2  SING N N 15 
TB8 C07 H3  SING N N 16 
TB8 C06 H4  SING N N 17 
TB8 C04 H5  SING N N 18 
TB8 C03 H6  SING N N 19 
TB8 N12 H7  SING N N 20 
TB8 O13 H8  SING N N 21 
# 
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 
TB8 InChI            InChI                1.03  "InChI=1S/C9H8ClNO2/c10-8-4-2-1-3-7(8)5-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-5+" 
TB8 InChIKey         InChI                1.03  HMGPSDPNANTYKH-AATRIKPKSA-N                                                    
TB8 SMILES_CANONICAL CACTVS               3.385 "ONC(=O)\C=C\c1ccccc1Cl"                                                       
TB8 SMILES           CACTVS               3.385 "ONC(=O)C=Cc1ccccc1Cl"                                                         
TB8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)/C=C/C(=O)NO)Cl"                                                   
TB8 SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C=CC(=O)NO)Cl"                                                     
# 
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 
TB8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TB8 "Create component" 2018-06-27 RCSB 
TB8 "Initial release"  2018-08-15 RCSB 
# 
