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 #