data_5V2 # _chem_comp.id 5V2 _chem_comp.name "N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]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 5V2 _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 4UIY _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 5V2 C01 C01 C 0 1 N N N 24.556 47.667 2.095 4.280 4.603 0.038 C01 5V2 1 5V2 N05 N05 N 0 1 N N N 24.906 48.710 1.129 3.319 3.499 0.090 N05 5V2 2 5V2 C06 C06 C 0 1 N N N 26.158 49.209 1.082 3.769 2.250 0.387 C06 5V2 3 5V2 C08 C08 C 0 1 N N N 26.527 50.152 0.193 2.924 1.189 0.448 C08 5V2 4 5V2 C09 C09 C 0 1 Y N N 27.892 50.732 0.220 3.445 -0.160 0.775 C09 5V2 5 5V2 C10 C10 C 0 1 Y N N 28.585 50.840 1.423 3.056 -0.795 1.953 C10 5V2 6 5V2 C12 C12 C 0 1 Y N N 29.835 51.435 1.463 3.544 -2.050 2.252 C12 5V2 7 5V2 C14 C14 C 0 1 Y N N 30.380 51.962 0.313 4.419 -2.679 1.385 C14 5V2 8 5V2 C16 C16 C 0 1 Y N N 29.683 51.899 -0.885 4.810 -2.054 0.214 C16 5V2 9 5V2 C17 C17 C 0 1 Y N N 28.440 51.281 -0.925 4.323 -0.801 -0.098 C17 5V2 10 5V2 C19 C19 C 0 1 N N N 30.232 52.506 -2.127 5.764 -2.745 -0.725 C19 5V2 11 5V2 F20 F20 F 0 1 N N N 29.478 53.551 -2.531 6.111 -3.996 -0.201 F20 5V2 12 5V2 F21 F21 F 0 1 N N N 30.293 51.663 -3.109 5.151 -2.915 -1.971 F21 5V2 13 5V2 F22 F22 F 0 1 N N N 31.488 52.968 -1.968 6.917 -1.967 -0.875 F22 5V2 14 5V2 C23 C23 C 0 1 Y N N 25.493 50.640 -0.730 1.492 1.384 0.191 C23 5V2 15 5V2 S24 S24 S 0 1 Y N N 25.664 51.817 -1.987 0.146 0.255 0.187 S24 5V2 16 5V2 C25 C25 C 0 1 Y N N 24.021 51.670 -2.420 -0.986 1.533 -0.221 C25 5V2 17 5V2 C26 C26 C 0 1 Y N N 23.397 50.759 -1.657 -0.349 2.705 -0.335 C26 5V2 18 5V2 C28 C28 C 0 1 Y N N 24.209 50.123 -0.698 1.031 2.666 -0.113 C28 5V2 19 5V2 C29 C29 C 0 1 N N N 23.919 49.113 0.247 2.024 3.755 -0.152 C29 5V2 20 5V2 O30 O30 O 0 1 N N N 22.738 48.646 0.306 1.668 4.892 -0.409 O30 5V2 21 5V2 C31 C31 C 0 1 N N N 23.439 52.482 -3.510 -2.433 1.344 -0.411 C31 5V2 22 5V2 N32 N32 N 0 1 N N N 23.912 53.591 -3.718 -3.191 2.363 -0.714 N32 5V2 23 5V2 N34 N34 N 0 1 N N N 22.330 51.921 -4.084 -2.989 0.088 -0.269 N34 5V2 24 5V2 C36 C36 C 0 1 N N N 21.582 52.460 -5.187 -4.429 -0.101 -0.458 C36 5V2 25 5V2 C38 C38 C 0 1 N N N 21.688 51.489 -6.338 -4.698 -1.547 -0.862 C38 5V2 26 5V2 C41 C41 C 0 1 N N N 21.005 52.053 -7.553 -6.153 -1.703 -1.311 C41 5V2 27 5V2 S44 S44 S 0 1 N N N 19.278 52.115 -7.251 -7.247 -1.351 0.096 S44 5V2 28 5V2 O45 O45 O 0 1 N N N 18.627 52.732 -8.371 -8.580 -1.237 -0.382 O45 5V2 29 5V2 O46 O46 O 0 1 N N N 18.824 50.815 -6.848 -6.958 -2.273 1.139 O46 5V2 30 5V2 C47 C47 C 0 1 N N N 19.204 53.207 -5.867 -6.665 0.296 0.595 C47 5V2 31 5V2 C50 C50 C 0 1 N N N 20.136 52.689 -4.772 -5.156 0.239 0.840 C50 5V2 32 5V2 H011 H011 H 0 0 N N N 23.497 47.396 1.975 4.674 4.695 -0.974 H011 5V2 33 5V2 H012 H012 H 0 0 N N N 25.183 46.780 1.920 3.783 5.531 0.320 H012 5V2 34 5V2 H013 H013 H 0 0 N N N 24.726 48.041 3.116 5.099 4.405 0.729 H013 5V2 35 5V2 H06 H06 H 0 1 N N N 26.892 48.839 1.783 4.821 2.099 0.577 H06 5V2 36 5V2 H10 H10 H 0 1 N N N 28.144 50.457 2.332 2.373 -0.304 2.631 H10 5V2 37 5V2 H17 H17 H 0 1 N N N 27.897 51.229 -1.857 4.625 -0.316 -1.014 H17 5V2 38 5V2 H12 H12 H 0 1 N N N 30.381 51.486 2.393 3.243 -2.543 3.165 H12 5V2 39 5V2 H14 H14 H 0 1 N N N 31.355 52.426 0.344 4.799 -3.662 1.622 H14 5V2 40 5V2 H26 H26 H 0 1 N N N 22.348 50.530 -1.770 -0.867 3.620 -0.582 H26 5V2 41 5V2 H32 H32 H 0 1 N N N 23.384 54.102 -4.396 -4.145 2.238 -0.839 H32 5V2 42 5V2 H34 H34 H 0 1 N N N 22.010 51.055 -3.700 -2.426 -0.669 -0.043 H34 5V2 43 5V2 H36 H36 H 0 1 N N N 22.016 53.423 -5.495 -4.778 0.564 -1.248 H36 5V2 44 5V2 H381 H381 H 0 0 N N N 22.749 51.310 -6.567 -4.035 -1.823 -1.682 H381 5V2 45 5V2 H382 H382 H 0 0 N N N 21.208 50.539 -6.059 -4.510 -2.202 -0.011 H382 5V2 46 5V2 H501 H501 H 0 0 N N N 19.733 51.731 -4.411 -4.939 -0.525 1.587 H501 5V2 47 5V2 H502 H502 H 0 0 N N N 20.132 53.421 -3.951 -4.812 1.207 1.205 H502 5V2 48 5V2 H411 H411 H 0 0 N N N 21.382 53.067 -7.752 -6.362 -1.004 -2.120 H411 5V2 49 5V2 H412 H412 H 0 0 N N N 21.206 51.410 -8.422 -6.320 -2.724 -1.656 H412 5V2 50 5V2 H471 H471 H 0 0 N N N 19.521 54.214 -6.175 -6.879 1.014 -0.197 H471 5V2 51 5V2 H472 H472 H 0 0 N N N 18.173 53.248 -5.485 -7.172 0.600 1.511 H472 5V2 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 5V2 C01 N05 SING N N 1 5V2 N05 C06 SING N N 2 5V2 N05 C29 SING N N 3 5V2 C06 C08 DOUB N N 4 5V2 C08 C09 SING N N 5 5V2 C08 C23 SING N N 6 5V2 C09 C10 SING Y N 7 5V2 C09 C17 DOUB Y N 8 5V2 C10 C12 DOUB Y N 9 5V2 C12 C14 SING Y N 10 5V2 C14 C16 DOUB Y N 11 5V2 C16 C17 SING Y N 12 5V2 C16 C19 SING N N 13 5V2 C19 F20 SING N N 14 5V2 C19 F21 SING N N 15 5V2 C19 F22 SING N N 16 5V2 C23 S24 SING Y N 17 5V2 C23 C28 DOUB Y N 18 5V2 S24 C25 SING Y N 19 5V2 C25 C26 DOUB Y N 20 5V2 C25 C31 SING N N 21 5V2 C26 C28 SING Y N 22 5V2 C28 C29 SING N N 23 5V2 C29 O30 DOUB N N 24 5V2 C31 N32 DOUB N N 25 5V2 C31 N34 SING N N 26 5V2 N34 C36 SING N N 27 5V2 C36 C38 SING N N 28 5V2 C36 C50 SING N N 29 5V2 C38 C41 SING N N 30 5V2 C41 S44 SING N N 31 5V2 S44 O45 DOUB N N 32 5V2 S44 O46 DOUB N N 33 5V2 S44 C47 SING N N 34 5V2 C47 C50 SING N N 35 5V2 C01 H011 SING N N 36 5V2 C01 H012 SING N N 37 5V2 C01 H013 SING N N 38 5V2 C06 H06 SING N N 39 5V2 C10 H10 SING N N 40 5V2 C17 H17 SING N N 41 5V2 C12 H12 SING N N 42 5V2 C14 H14 SING N N 43 5V2 C26 H26 SING N N 44 5V2 N32 H32 SING N N 45 5V2 N34 H34 SING N N 46 5V2 C36 H36 SING N N 47 5V2 C38 H381 SING N N 48 5V2 C38 H382 SING N N 49 5V2 C50 H501 SING N N 50 5V2 C50 H502 SING N N 51 5V2 C41 H411 SING N N 52 5V2 C41 H412 SING N N 53 5V2 C47 H471 SING N N 54 5V2 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 5V2 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)" 5V2 InChIKey InChI 1.03 UCISVEKCUIGBJX-UHFFFAOYSA-N 5V2 SMILES_CANONICAL CACTVS 3.385 "CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(=N)NC4CC[S](=O)(=O)CC4" 5V2 SMILES CACTVS 3.385 "CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(=N)NC4CC[S](=O)(=O)CC4" 5V2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1C=C(c2c(cc(s2)C(=N)NC3CCS(=O)(=O)CC3)C1=O)c4cccc(c4)C(F)(F)F" 5V2 SMILES "OpenEye OEToolkits" 1.7.6 "CN1C=C(c2c(cc(s2)C(=N)NC3CCS(=O)(=O)CC3)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 5V2 "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 5V2 "Create component" 2015-04-03 EBI 5V2 "Initial release" 2015-04-22 RCSB #