data_H1B # _chem_comp.id H1B _chem_comp.name "N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-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 "C22 H22 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 497.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H1B _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 4UIW _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 H1B C01 C01 C 0 1 N N N -2.776 11.773 8.311 4.869 -4.354 1.394 C01 H1B 1 H1B C05 C05 C 0 1 N N N -1.755 10.955 9.070 4.382 -4.256 -0.054 C05 H1B 2 H1B N08 N08 N 0 1 N N N -1.007 11.868 9.940 3.358 -3.214 -0.154 N08 H1B 3 H1B C09 C09 C 0 1 N N N 0.213 12.348 9.536 3.744 -1.939 -0.429 C09 H1B 4 H1B C11 C11 C 0 1 N N N 0.972 13.205 10.259 2.839 -0.933 -0.535 C11 H1B 5 H1B C12 C12 C 0 1 Y N N 2.297 13.651 9.717 3.292 0.447 -0.836 C12 H1B 6 H1B C13 C13 C 0 1 Y N N 3.139 12.743 9.079 2.923 1.059 -2.033 C13 H1B 7 H1B C15 C15 C 0 1 Y N N 4.367 13.153 8.579 3.347 2.343 -2.308 C15 H1B 8 H1B C17 C17 C 0 1 Y N N 4.756 14.471 8.697 4.137 3.023 -1.399 C17 H1B 9 H1B C19 C19 C 0 1 Y N N 3.925 15.396 9.315 4.506 2.421 -0.210 C19 H1B 10 H1B C20 C20 C 0 1 Y N N 2.701 14.979 9.832 4.082 1.140 0.079 C20 H1B 11 H1B C22 C22 C 0 1 N N N 4.335 16.831 9.428 5.367 3.169 0.776 C22 H1B 12 H1B F23 F23 F 0 1 N N N 5.598 17.039 9.031 5.661 4.439 0.269 F23 H1B 13 H1B F24 F24 F 0 1 N N N 4.197 17.313 10.672 4.683 3.298 1.989 F24 H1B 14 H1B F25 F25 F 0 1 N N N 3.564 17.602 8.710 6.557 2.463 0.984 F25 H1B 15 H1B C26 C26 C 0 1 Y N N 0.408 13.636 11.515 1.411 -1.216 -0.350 C26 H1B 16 H1B S27 S27 S 0 1 Y N N 1.140 14.729 12.654 -0.002 -0.173 -0.415 S27 H1B 17 H1B C28 C28 C 0 1 Y N N -0.218 14.609 13.711 -1.071 -1.520 -0.063 C28 H1B 18 H1B C29 C29 C 0 1 Y N N -1.161 13.756 13.225 -0.369 -2.650 0.084 C29 H1B 19 H1B C31 C31 C 0 1 Y N N -0.849 13.164 11.986 1.016 -2.525 -0.067 C31 H1B 20 H1B C32 C32 C 0 1 N N N -1.595 12.236 11.151 2.071 -3.551 0.022 C32 H1B 21 H1B O33 O33 O 0 1 N N N -2.698 11.805 11.498 1.774 -4.708 0.261 O33 H1B 22 H1B C34 C34 C 0 1 N N N -0.384 15.360 14.937 -2.534 -1.421 0.054 C34 H1B 23 H1B N35 N35 N 0 1 N N N 0.704 15.684 15.657 -3.282 -2.546 0.335 N35 H1B 24 H1B N37 N37 N 0 1 N N N -1.555 15.806 15.151 -3.126 -0.267 -0.107 N37 H1B 25 H1B C39 C39 C 0 1 N N N -2.023 16.633 16.242 -4.563 -0.140 0.144 C39 H1B 26 H1B C41 C41 C 0 1 N N N -2.800 17.796 15.673 -4.803 1.002 1.127 C41 H1B 27 H1B C44 C44 C 0 1 N N N -3.267 18.740 16.761 -6.259 0.990 1.599 C44 H1B 28 H1B S47 S47 S 0 1 N N N -4.455 17.949 17.799 -7.344 1.301 0.176 S47 H1B 29 H1B O48 O48 O 0 1 N N N -5.551 17.491 16.994 -7.021 2.570 -0.374 O48 H1B 30 H1B O49 O49 O 0 1 N N N -4.750 18.803 18.912 -8.686 1.031 0.560 O49 H1B 31 H1B C50 C50 C 0 1 N N N -3.534 16.554 18.368 -6.796 0.010 -0.979 C50 H1B 32 H1B C53 C53 C 0 1 N N N -2.864 15.815 17.206 -5.283 0.127 -1.175 C53 H1B 33 H1B H011 H011 H 0 0 N N N -3.355 11.114 7.648 5.293 -3.398 1.700 H011 H1B 34 H1B H012 H012 H 0 0 N N N -3.455 12.264 9.023 4.031 -4.605 2.043 H012 H1B 35 H1B H013 H013 H 0 0 N N N -2.260 12.537 7.710 5.631 -5.130 1.469 H013 H1B 36 H1B H051 H051 H 0 0 N N N -2.264 10.192 9.677 5.221 -4.006 -0.703 H051 H1B 37 H1B H052 H052 H 0 0 N N N -1.069 10.464 8.364 3.959 -5.213 -0.360 H052 H1B 38 H1B H09 H09 H 0 1 N N N 0.593 12.021 8.579 4.793 -1.723 -0.567 H09 H1B 39 H1B H13 H13 H 0 1 N N N 2.834 11.712 8.973 2.307 0.529 -2.744 H13 H1B 40 H1B H20 H20 H 0 1 N N N 2.059 15.692 10.327 4.367 0.673 1.010 H20 H1B 41 H1B H15 H15 H 0 1 N N N 5.019 12.439 8.097 3.062 2.818 -3.236 H15 H1B 42 H1B H17 H17 H 0 1 N N N 5.713 14.785 8.306 4.466 4.028 -1.618 H17 H1B 43 H1B H29 H29 H 0 1 N N N -2.081 13.548 13.751 -0.840 -3.596 0.306 H29 H1B 44 H1B H351 H351 H 0 0 N N N 0.624 16.320 16.425 -2.851 -3.414 0.390 H351 H1B 45 H1B H352 H352 H 0 0 N N N 1.593 15.289 15.425 -4.239 -2.470 0.478 H352 H1B 46 H1B H39 H39 H 0 1 N N N -1.157 17.030 16.792 -4.937 -1.069 0.575 H39 H1B 47 H1B H411 H411 H 0 0 N N N -2.155 18.348 14.974 -4.143 0.884 1.987 H411 H1B 48 H1B H412 H412 H 0 0 N N N -3.678 17.410 15.135 -4.589 1.952 0.637 H412 H1B 49 H1B H531 H531 H 0 0 N N N -3.660 15.333 16.620 -5.040 1.131 -1.523 H531 H1B 50 H1B H532 H532 H 0 0 N N N -2.210 15.044 17.640 -4.957 -0.601 -1.918 H532 H1B 51 H1B H441 H441 H 0 0 N N N -2.403 19.047 17.369 -6.494 0.018 2.032 H441 H1B 52 H1B H442 H442 H 0 0 N N N -3.724 19.627 16.299 -6.406 1.769 2.348 H442 H1B 53 H1B H501 H501 H 0 0 N N N -2.758 16.899 19.068 -7.036 -0.972 -0.569 H501 H1B 54 H1B H502 H502 H 0 0 N N N -4.215 15.863 18.887 -7.299 0.140 -1.937 H502 H1B 55 # 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 H1B C01 C05 SING N N 1 H1B C05 N08 SING N N 2 H1B N08 C09 SING N N 3 H1B N08 C32 SING N N 4 H1B C09 C11 DOUB N N 5 H1B C11 C12 SING N N 6 H1B C11 C26 SING N N 7 H1B C12 C13 SING Y N 8 H1B C12 C20 DOUB Y N 9 H1B C13 C15 DOUB Y N 10 H1B C15 C17 SING Y N 11 H1B C17 C19 DOUB Y N 12 H1B C19 C20 SING Y N 13 H1B C19 C22 SING N N 14 H1B C22 F23 SING N N 15 H1B C22 F24 SING N N 16 H1B C22 F25 SING N N 17 H1B C26 S27 SING Y N 18 H1B C26 C31 DOUB Y N 19 H1B S27 C28 SING Y N 20 H1B C28 C29 DOUB Y N 21 H1B C28 C34 SING N N 22 H1B C29 C31 SING Y N 23 H1B C31 C32 SING N N 24 H1B C32 O33 DOUB N N 25 H1B C34 N35 SING N N 26 H1B C34 N37 DOUB N N 27 H1B N37 C39 SING N N 28 H1B C39 C41 SING N N 29 H1B C39 C53 SING N N 30 H1B C41 C44 SING N N 31 H1B C44 S47 SING N N 32 H1B S47 O48 DOUB N N 33 H1B S47 O49 DOUB N N 34 H1B S47 C50 SING N N 35 H1B C50 C53 SING N N 36 H1B C01 H011 SING N N 37 H1B C01 H012 SING N N 38 H1B C01 H013 SING N N 39 H1B C05 H051 SING N N 40 H1B C05 H052 SING N N 41 H1B C09 H09 SING N N 42 H1B C13 H13 SING N N 43 H1B C20 H20 SING N N 44 H1B C15 H15 SING N N 45 H1B C17 H17 SING N N 46 H1B C29 H29 SING N N 47 H1B N35 H351 SING N N 48 H1B N35 H352 SING N N 49 H1B C39 H39 SING N N 50 H1B C41 H411 SING N N 51 H1B C41 H412 SING N N 52 H1B C53 H531 SING N N 53 H1B C53 H532 SING N N 54 H1B C44 H441 SING N N 55 H1B C44 H442 SING N N 56 H1B C50 H501 SING N N 57 H1B C50 H502 SING N N 58 # 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 H1B InChI InChI 1.03 "InChI=1S/C22H22F3N3O3S2/c1-2-28-12-17(13-4-3-5-14(10-13)22(23,24)25)19-16(21(28)29)11-18(32-19)20(26)27-15-6-8-33(30,31)9-7-15/h3-5,10-12,15H,2,6-9H2,1H3,(H2,26,27)" H1B InChIKey InChI 1.03 WRUWGLUCNBMGPS-UHFFFAOYSA-N H1B SMILES_CANONICAL CACTVS 3.385 "CCN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4" H1B SMILES CACTVS 3.385 "CCN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4" H1B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN1C=C(c2c(cc(s2)/C(=N/C3CCS(=O)(=O)CC3)/N)C1=O)c4cccc(c4)C(F)(F)F" H1B SMILES "OpenEye OEToolkits" 1.7.6 "CCN1C=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 H1B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-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 H1B "Create component" 2015-04-03 EBI H1B "Initial release" 2015-04-22 RCSB #