data_817 # _chem_comp.id 817 _chem_comp.name "1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 F3 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 276.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 817 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2ANO _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 817 N1 N1 N 0 1 N N N 32.112 38.672 11.619 6.432 0.991 -0.919 N1 817 1 817 C2 C2 C 0 1 N N N 30.065 40.474 11.725 3.149 -0.080 0.014 C2 817 2 817 N2 N2 N 0 1 N N N 30.655 36.884 11.862 5.607 0.407 1.168 N2 817 3 817 N3 N3 N 0 1 N N N 29.861 39.131 11.972 4.226 0.279 -0.772 N3 817 4 817 C4 C4 C 0 1 Y N N 32.188 43.335 9.695 -0.835 -0.989 0.359 C4 817 5 817 C6 C6 C 0 1 Y N N 33.601 43.504 7.769 -2.561 -2.478 -0.371 C6 817 6 817 C7 C7 C 0 1 Y N N 34.280 44.553 8.360 -3.466 -1.433 -0.361 C7 817 7 817 C9 C9 C 0 1 N N N 34.654 46.136 10.263 -4.043 0.972 0.020 C9 817 8 817 C10 C10 C 0 1 Y N N 32.866 44.386 10.283 -1.741 0.055 0.374 C10 817 9 817 C1 C1 C 0 1 N N N 30.901 38.239 11.813 5.441 0.567 -0.187 C1 817 10 817 N4 N4 N 0 1 N N N 29.154 41.344 12.068 3.308 -0.256 1.295 N4 817 11 817 S1 S1 S 0 1 N N N 31.551 41.014 10.946 1.560 -0.300 -0.715 S1 817 12 817 C3 C3 C 0 1 N N N 31.049 42.669 10.422 0.600 -0.746 0.752 C3 817 13 817 C5 C5 C 0 1 Y N N 32.556 42.893 8.436 -1.245 -2.256 -0.010 C5 817 14 817 C8 C8 C 0 1 Y N N 33.914 44.993 9.618 -3.056 -0.167 0.010 C8 817 15 817 F1 F1 F 0 1 N N N 36.023 46.003 10.013 -5.299 0.505 -0.380 F1 817 16 817 F2 F2 F 0 1 N N N 34.197 47.348 9.727 -4.132 1.501 1.312 F2 817 17 817 F3 F3 F 0 1 N N N 34.425 46.121 11.641 -3.613 1.969 -0.863 F3 817 18 817 HN1 HN1 H 0 1 N N N 32.746 37.904 11.525 6.293 1.181 -1.860 HN1 817 19 817 HN21 1HN2 H 0 0 N N N 31.351 36.173 11.758 6.454 0.091 1.519 HN21 817 20 817 HN22 2HN2 H 0 0 N N N 29.682 36.712 12.017 4.877 0.612 1.774 HN22 817 21 817 HN3 HN3 H 0 1 N N N 28.962 38.806 12.265 4.127 0.329 -1.736 HN3 817 22 817 H6 H6 H 0 1 N N N 33.887 43.162 6.785 -2.882 -3.468 -0.660 H6 817 23 817 H7 H7 H 0 1 N N N 35.097 45.029 7.838 -4.494 -1.607 -0.643 H7 817 24 817 H10 H10 H 0 1 N N N 32.576 44.733 11.264 -1.420 1.044 0.664 H10 817 25 817 HN4 HN4 H 0 1 N N N 29.508 42.239 11.797 2.552 -0.509 1.848 HN4 817 26 817 H31 1H3 H 0 1 N N N 30.181 42.593 9.750 1.013 -1.652 1.196 H31 817 27 817 H32 2H3 H 0 1 N N N 30.779 43.267 11.305 0.646 0.066 1.477 H32 817 28 817 H5 H5 H 0 1 N N N 32.027 42.072 7.975 -0.538 -3.072 -0.018 H5 817 29 # # 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 817 N1 C1 DOUB N N 1 817 N1 HN1 SING N N 2 817 C2 N3 SING N N 3 817 C2 N4 DOUB N N 4 817 C2 S1 SING N N 5 817 N2 C1 SING N N 6 817 N2 HN21 SING N N 7 817 N2 HN22 SING N N 8 817 N3 C1 SING N N 9 817 N3 HN3 SING N N 10 817 C4 C10 SING Y N 11 817 C4 C3 SING N N 12 817 C4 C5 DOUB Y N 13 817 C6 C7 DOUB Y N 14 817 C6 C5 SING Y N 15 817 C6 H6 SING N N 16 817 C7 C8 SING Y N 17 817 C7 H7 SING N N 18 817 C9 C8 SING N N 19 817 C9 F1 SING N N 20 817 C9 F2 SING N N 21 817 C9 F3 SING N N 22 817 C10 C8 DOUB Y N 23 817 C10 H10 SING N N 24 817 N4 HN4 SING N N 25 817 S1 C3 SING N N 26 817 C3 H31 SING N N 27 817 C3 H32 SING N N 28 817 C5 H5 SING N N 29 # # 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 817 SMILES ACDLabs 10.04 "FC(F)(F)c1cccc(c1)CSC(=[N@H])NC(=[N@H])N" 817 SMILES_CANONICAL CACTVS 3.341 "NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F" 817 SMILES CACTVS 3.341 "NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F" 817 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/N/C(=N/[H])/SCc1cccc(c1)C(F)(F)F" 817 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NC(=N[H])SCc1cccc(c1)C(F)(F)F" 817 InChI InChI 1.03 "InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)" 817 InChIKey InChI 1.03 DWJNPCRXBNWCJC-UHFFFAOYSA-N # # 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 817 "SYSTEMATIC NAME" ACDLabs 10.04 "3-(trifluoromethyl)benzyl N-carbamimidoylimidothiocarbamate" 817 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-carbamimidoyl-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]methanimidamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 817 "Create component" 2005-08-29 RCSB 817 "Modify descriptor" 2011-06-04 RCSB 817 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 817 _pdbx_chem_comp_synonyms.name "3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##