data_XZB # _chem_comp.id XZB _chem_comp.name "N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2-carboximidamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 F3 N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-03 _chem_comp.pdbx_modified_date 2015-04-17 _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 483.527 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XZB _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 4UIV _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 XZB C01 C01 C 0 1 N N N -1.467 10.345 9.372 4.348 -4.552 0.232 C01 XZB 1 XZB N05 N05 N 0 1 N N N -0.679 11.261 10.234 3.367 -3.476 0.074 N05 XZB 2 XZB C06 C06 C 0 1 N N N 0.539 11.690 9.826 3.805 -2.230 -0.251 C06 XZB 3 XZB C08 C08 C 0 1 N N N 1.319 12.541 10.558 2.942 -1.195 -0.410 C08 XZB 4 XZB C09 C09 C 0 1 Y N N 2.665 12.940 10.038 3.452 0.152 -0.765 C09 XZB 5 XZB C10 C10 C 0 1 Y N N 3.487 11.996 9.406 3.119 0.725 -1.992 C10 XZB 6 XZB C12 C12 C 0 1 Y N N 4.737 12.366 8.915 3.596 1.978 -2.317 C12 XZB 7 XZB C14 C14 C 0 1 Y N N 5.152 13.686 9.002 4.403 2.666 -1.428 C14 XZB 8 XZB C16 C16 C 0 1 Y N N 4.332 14.647 9.599 4.737 2.103 -0.210 C16 XZB 9 XZB C17 C17 C 0 1 Y N N 3.099 14.268 10.120 4.260 0.852 0.129 C17 XZB 10 XZB C19 C19 C 0 1 N N N 4.780 16.073 9.709 5.616 2.858 0.752 C19 XZB 11 XZB F20 F20 F 0 1 N N N 4.691 16.578 10.951 5.965 4.093 0.195 F20 XZB 12 XZB F21 F21 F 0 1 N N N 4.027 16.863 9.009 4.925 3.066 1.951 F21 XZB 13 XZB F22 F22 F 0 1 N N N 6.032 16.223 9.237 6.775 2.116 1.005 F22 XZB 14 XZB C23 C23 C 0 1 Y N N 0.779 13.005 11.790 1.503 -1.414 -0.230 C23 XZB 15 XZB S24 S24 S 0 1 Y N N 1.562 14.065 12.929 0.133 -0.320 -0.356 S24 XZB 16 XZB C25 C25 C 0 1 Y N N 0.208 14.005 14.006 -0.992 -1.608 0.040 C25 XZB 17 XZB C26 C26 C 0 1 Y N N -0.776 13.159 13.529 -0.337 -2.757 0.244 C26 XZB 18 XZB C28 C28 C 0 1 Y N N -0.481 12.562 12.281 1.053 -2.693 0.104 C28 XZB 19 XZB C29 C29 C 0 1 N N N -1.249 11.651 11.446 2.066 -3.754 0.250 C29 XZB 20 XZB O30 O30 O 0 1 N N N -2.362 11.264 11.758 1.721 -4.888 0.536 O30 XZB 21 XZB C31 C31 C 0 1 N N N 0.116 14.788 15.274 -2.452 -1.447 0.136 C31 XZB 22 XZB N32 N32 N 0 1 N N N 1.096 15.106 15.966 -3.247 -2.529 0.456 N32 XZB 23 XZB N34 N34 N 0 1 N N N -1.083 15.203 15.488 -2.996 -0.280 -0.082 N34 XZB 24 XZB C36 C36 C 0 1 N N N -1.609 16.045 16.555 -4.430 -0.085 0.147 C36 XZB 25 XZB C38 C38 C 0 1 N N N -2.311 17.227 15.931 -4.634 1.107 1.077 C38 XZB 26 XZB C41 C41 C 0 1 N N N -2.776 18.237 16.966 -6.094 1.172 1.531 C41 XZB 27 XZB S44 S44 S 0 1 N N N -3.948 17.463 18.035 -7.152 1.462 0.084 S44 XZB 28 XZB O45 O45 O 0 1 N N N -4.228 18.337 19.138 -8.506 1.260 0.462 O45 XZB 29 XZB O46 O46 O 0 1 N N N -5.058 16.996 17.255 -6.774 2.694 -0.516 O46 XZB 30 XZB C47 C47 C 0 1 N N N -3.027 16.075 18.616 -6.643 0.102 -1.008 C47 XZB 31 XZB C50 C50 C 0 1 N N N -2.543 15.246 17.432 -5.125 0.151 -1.191 C50 XZB 32 XZB H011 H011 H 0 0 N N N -2.421 10.107 9.865 4.682 -4.590 1.269 H011 XZB 33 XZB H012 H012 H 0 0 N N N -1.665 10.831 8.405 3.890 -5.504 -0.037 H012 XZB 34 XZB H013 H013 H 0 0 N N N -0.899 9.418 9.207 5.203 -4.363 -0.417 H013 XZB 35 XZB H06 H06 H 0 1 N N N 0.913 11.342 8.874 4.864 -2.061 -0.385 H06 XZB 36 XZB H10 H10 H 0 1 N N N 3.149 10.976 9.299 2.490 0.188 -2.687 H10 XZB 37 XZB H17 H17 H 0 1 N N N 2.469 15.007 10.593 4.516 0.415 1.082 H17 XZB 38 XZB H12 H12 H 0 1 N N N 5.382 11.625 8.467 3.340 2.423 -3.267 H12 XZB 39 XZB H14 H14 H 0 1 N N N 6.115 13.973 8.606 4.775 3.647 -1.687 H14 XZB 40 XZB H26 H26 H 0 1 N N N -1.694 12.970 14.065 -0.848 -3.674 0.501 H26 XZB 41 XZB H321 H321 H 0 0 N N N 0.979 15.722 16.745 -2.851 -3.410 0.553 H321 XZB 42 XZB H322 H322 H 0 0 N N N 2.002 14.747 15.744 -4.201 -2.410 0.585 H322 XZB 43 XZB H36 H36 H 0 1 N N N -0.777 16.415 17.172 -4.844 -0.979 0.612 H36 XZB 44 XZB H381 H381 H 0 0 N N N -1.616 17.725 15.239 -3.988 1.000 1.948 H381 XZB 45 XZB H382 H382 H 0 0 N N N -3.187 16.864 15.374 -4.378 2.026 0.549 H382 XZB 46 XZB H501 H501 H 0 0 N N N -3.412 14.929 16.836 -4.839 1.129 -1.580 H501 XZB 47 XZB H502 H502 H 0 0 N N N -2.012 14.359 17.808 -4.820 -0.620 -1.898 H502 XZB 48 XZB H411 H411 H 0 0 N N N -1.914 18.586 17.554 -6.371 0.229 2.003 H411 XZB 49 XZB H412 H412 H 0 0 N N N -3.246 19.093 16.461 -6.218 1.988 2.244 H412 XZB 50 XZB H471 H471 H 0 0 N N N -2.160 16.428 19.194 -6.926 -0.850 -0.559 H471 XZB 51 XZB H472 H472 H 0 0 N N N -3.668 15.454 19.259 -7.131 0.210 -1.977 H472 XZB 52 # 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 XZB C01 N05 SING N N 1 XZB N05 C06 SING N N 2 XZB N05 C29 SING N N 3 XZB C06 C08 DOUB N N 4 XZB C08 C09 SING N N 5 XZB C08 C23 SING N N 6 XZB C09 C10 SING Y N 7 XZB C09 C17 DOUB Y N 8 XZB C10 C12 DOUB Y N 9 XZB C12 C14 SING Y N 10 XZB C14 C16 DOUB Y N 11 XZB C16 C17 SING Y N 12 XZB C16 C19 SING N N 13 XZB C19 F20 SING N N 14 XZB C19 F21 SING N N 15 XZB C19 F22 SING N N 16 XZB C23 S24 SING Y N 17 XZB C23 C28 DOUB Y N 18 XZB S24 C25 SING Y N 19 XZB C25 C26 DOUB Y N 20 XZB C25 C31 SING N N 21 XZB C26 C28 SING Y N 22 XZB C28 C29 SING N N 23 XZB C29 O30 DOUB N N 24 XZB C31 N32 SING N N 25 XZB C31 N34 DOUB N N 26 XZB N34 C36 SING N N 27 XZB C36 C38 SING N N 28 XZB C36 C50 SING N N 29 XZB C38 C41 SING N N 30 XZB C41 S44 SING N N 31 XZB S44 O45 DOUB N N 32 XZB S44 O46 DOUB N N 33 XZB S44 C47 SING N N 34 XZB C47 C50 SING N N 35 XZB C01 H011 SING N N 36 XZB C01 H012 SING N N 37 XZB C01 H013 SING N N 38 XZB C06 H06 SING N N 39 XZB C10 H10 SING N N 40 XZB C17 H17 SING N N 41 XZB C12 H12 SING N N 42 XZB C14 H14 SING N N 43 XZB C26 H26 SING N N 44 XZB N32 H321 SING N N 45 XZB N32 H322 SING N N 46 XZB C36 H36 SING N N 47 XZB C38 H381 SING N N 48 XZB C38 H382 SING N N 49 XZB C50 H501 SING N N 50 XZB C50 H502 SING N N 51 XZB C41 H411 SING N N 52 XZB C41 H412 SING N N 53 XZB C47 H471 SING N N 54 XZB C47 H472 SING N N 55 # 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 XZB InChI InChI 1.03 "InChI=1S/C21H20F3N3O3S2/c1-27-11-16(12-3-2-4-13(9-12)21(22,23)24)18-15(20(27)28)10-17(31-18)19(25)26-14-5-7-32(29,30)8-6-14/h2-4,9-11,14H,5-8H2,1H3,(H2,25,26)" XZB InChIKey InChI 1.03 UCISVEKCUIGBJX-UHFFFAOYSA-N XZB SMILES_CANONICAL CACTVS 3.385 "CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4" XZB SMILES CACTVS 3.385 "CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4" XZB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1C=C(c2c(cc(s2)/C(=N/C3CCS(=O)(=O)CC3)/N)C1=O)c4cccc(c4)C(F)(F)F" XZB SMILES "OpenEye OEToolkits" 1.7.6 "CN1C=C(c2c(cc(s2)C(=NC3CCS(=O)(=O)CC3)N)C1=O)c4cccc(c4)C(F)(F)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 XZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XZB "Create component" 2015-04-03 EBI XZB "Initial release" 2015-04-22 RCSB #