data_9T2 # _chem_comp.id 9T2 _chem_comp.name "ethyl ~{N}-[2-(1,3-benzothiazol-2-ylcarbonylamino)-5-fluoranyl-thiophen-3-yl]carbonylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 F N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-10 _chem_comp.pdbx_modified_date 2018-05-11 _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 393.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9T2 _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 5OEP _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 9T2 C14 C1 C 0 1 Y N N 15.865 -16.111 35.539 -0.720 -1.618 -0.003 C14 9T2 1 9T2 C26 C2 C 0 1 Y N N 13.623 -17.200 38.351 2.771 -0.321 -0.005 C26 9T2 2 9T2 C16 C3 C 0 1 Y N N 17.687 -14.788 34.541 -2.343 -3.519 0.001 C16 9T2 3 9T2 C12 C4 C 0 1 N N N 14.533 -16.318 37.559 1.617 -1.243 -0.003 C12 9T2 4 9T2 C17 C5 C 0 1 Y N N 17.379 -15.850 33.690 -2.954 -2.341 0.008 C17 9T2 5 9T2 C18 C6 C 0 1 Y N N 16.331 -16.643 34.202 -2.033 -1.224 0.001 C18 9T2 6 9T2 C29 C7 C 0 1 Y N N 12.381 -18.224 40.017 4.946 0.261 -0.005 C29 9T2 7 9T2 C28 C8 C 0 1 Y N N 12.064 -18.997 38.881 4.412 1.559 0.002 C28 9T2 8 9T2 O12 O1 O 0 1 N N N 14.925 -15.316 38.138 1.800 -2.445 -0.000 O12 9T2 9 9T2 S27 S1 S 0 1 Y N N 12.835 -18.477 37.478 2.655 1.434 -0.002 S27 9T2 10 9T2 C34 C9 C 0 1 Y N N 11.184 -20.090 38.945 5.258 2.668 0.009 C34 9T2 11 9T2 C33 C10 C 0 1 Y N N 10.606 -20.417 40.185 6.622 2.493 0.010 C33 9T2 12 9T2 C32 C11 C 0 1 Y N N 10.911 -19.661 41.331 7.160 1.211 0.003 C32 9T2 13 9T2 C31 C12 C 0 1 Y N N 11.793 -18.567 41.249 6.353 0.117 -0.004 C31 9T2 14 9T2 N30 N1 N 0 1 Y N N 13.265 -17.217 39.676 4.008 -0.687 -0.003 N30 9T2 15 9T2 N13 N2 N 0 1 N N N 14.869 -16.659 36.296 0.362 -0.753 -0.005 N13 9T2 16 9T2 S15 S2 S 0 1 Y N N 16.759 -14.688 35.994 -0.600 -3.318 0.002 S15 9T2 17 9T2 F16 F1 F 0 1 N N N 18.676 -13.856 34.258 -2.978 -4.712 0.004 F16 9T2 18 9T2 C19 C13 C 0 1 N N N 15.794 -17.881 33.531 -2.459 0.178 -0.002 C19 9T2 19 9T2 O19 O2 O 0 1 N N N 16.235 -18.126 32.411 -1.627 1.066 -0.008 O19 9T2 20 9T2 N20 N3 N 0 1 N N N 14.913 -18.689 34.149 -3.772 0.483 0.002 N20 9T2 21 9T2 C21 C14 C 0 1 N N N 14.392 -19.824 33.649 -4.163 1.773 -0.001 C21 9T2 22 9T2 O22 O3 O 0 1 N N N 14.661 -20.284 32.548 -3.333 2.660 -0.007 O22 9T2 23 9T2 O21 O4 O 0 1 N N N 13.448 -20.566 34.483 -5.474 2.078 0.003 O21 9T2 24 9T2 C37 C15 C 0 1 N N N 12.032 -20.501 34.276 -5.823 3.487 -0.000 C37 9T2 25 9T2 C38 C16 C 0 1 N N N 11.283 -21.225 35.379 -7.346 3.636 0.004 C38 9T2 26 9T2 H1 H1 H 0 1 N N N 17.882 -16.041 32.754 -4.028 -2.227 0.011 H1 9T2 27 9T2 H2 H2 H 0 1 N N N 10.956 -20.667 38.061 4.842 3.664 0.014 H2 9T2 28 9T2 H3 H3 H 0 1 N N N 9.925 -21.252 40.257 7.277 3.352 0.015 H3 9T2 29 9T2 H4 H4 H 0 1 N N N 10.466 -19.921 42.280 8.232 1.083 0.003 H4 9T2 30 9T2 H5 H5 H 0 1 N N N 12.019 -17.990 42.133 6.790 -0.871 -0.008 H5 9T2 31 9T2 H6 H6 H 0 1 N N N 14.333 -17.388 35.871 0.216 0.206 -0.007 H6 9T2 32 9T2 H7 H7 H 0 1 N N N 14.618 -18.421 35.066 -4.434 -0.225 0.006 H7 9T2 33 9T2 H8 H8 H 0 1 N N N 11.719 -19.446 34.262 -5.408 3.966 0.887 H8 9T2 34 9T2 H9 H9 H 0 1 N N N 11.789 -20.968 33.310 -5.415 3.961 -0.893 H9 9T2 35 9T2 H10 H10 H 0 1 N N N 10.201 -21.158 35.193 -7.608 4.694 0.002 H10 9T2 36 9T2 H11 H11 H 0 1 N N N 11.587 -22.282 35.396 -7.760 3.157 -0.883 H11 9T2 37 9T2 H12 H12 H 0 1 N N N 11.518 -20.760 36.348 -7.754 3.163 0.897 H12 9T2 38 # 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 9T2 O19 C19 DOUB N N 1 9T2 O22 C21 DOUB N N 2 9T2 C19 N20 SING N N 3 9T2 C19 C18 SING N N 4 9T2 C21 N20 SING N N 5 9T2 C21 O21 SING N N 6 9T2 C17 C18 SING Y N 7 9T2 C17 C16 DOUB Y N 8 9T2 C18 C14 DOUB Y N 9 9T2 F16 C16 SING N N 10 9T2 C37 O21 SING N N 11 9T2 C37 C38 SING N N 12 9T2 C16 S15 SING Y N 13 9T2 C14 S15 SING Y N 14 9T2 C14 N13 SING N N 15 9T2 N13 C12 SING N N 16 9T2 S27 C26 SING Y N 17 9T2 S27 C28 SING Y N 18 9T2 C12 O12 DOUB N N 19 9T2 C12 C26 SING N N 20 9T2 C26 N30 DOUB Y N 21 9T2 C28 C34 DOUB Y N 22 9T2 C28 C29 SING Y N 23 9T2 C34 C33 SING Y N 24 9T2 N30 C29 SING Y N 25 9T2 C29 C31 DOUB Y N 26 9T2 C33 C32 DOUB Y N 27 9T2 C31 C32 SING Y N 28 9T2 C17 H1 SING N N 29 9T2 C34 H2 SING N N 30 9T2 C33 H3 SING N N 31 9T2 C32 H4 SING N N 32 9T2 C31 H5 SING N N 33 9T2 N13 H6 SING N N 34 9T2 N20 H7 SING N N 35 9T2 C37 H8 SING N N 36 9T2 C37 H9 SING N N 37 9T2 C38 H10 SING N N 38 9T2 C38 H11 SING N N 39 9T2 C38 H12 SING N N 40 # 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 9T2 InChI InChI 1.03 "InChI=1S/C16H12FN3O4S2/c1-2-24-16(23)20-12(21)8-7-11(17)26-14(8)19-13(22)15-18-9-5-3-4-6-10(9)25-15/h3-7H,2H2,1H3,(H,19,22)(H,20,21,23)" 9T2 InChIKey InChI 1.03 QMDPRTOSNLYXIQ-UHFFFAOYSA-N 9T2 SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)NC(=O)c1cc(F)sc1NC(=O)c2sc3ccccc3n2" 9T2 SMILES CACTVS 3.385 "CCOC(=O)NC(=O)c1cc(F)sc1NC(=O)c2sc3ccccc3n2" 9T2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)NC(=O)c1cc(sc1NC(=O)c2nc3ccccc3s2)F" 9T2 SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)NC(=O)c1cc(sc1NC(=O)c2nc3ccccc3s2)F" # 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 9T2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl ~{N}-[2-(1,3-benzothiazol-2-ylcarbonylamino)-5-fluoranyl-thiophen-3-yl]carbonylcarbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9T2 "Create component" 2017-07-10 EBI 9T2 "Initial release" 2018-05-16 RCSB #