data_FR0 # _chem_comp.id FR0 _chem_comp.name "N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-THIENYL)-1,3-THIAZOL-2-YL)GUANIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms FR117016 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-13 _chem_comp.pdbx_modified_date 2021-03-01 _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 369.467 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FR0 _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 1NDV _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 FR0 N1 N1 N 0 1 Y N N 45.891 47.912 17.022 -0.360 1.267 -4.911 N1 FR0 1 FR0 C2 C2 C 0 1 Y N N 45.354 47.562 18.242 -0.301 0.934 -6.227 C2 FR0 2 FR0 C3 C3 C 0 1 Y N N 46.241 48.093 19.224 -0.085 -0.452 -6.293 C3 FR0 3 FR0 N4 N4 N 0 1 Y N N 47.249 48.736 18.533 -0.020 -0.894 -4.981 N4 FR0 4 FR0 C5 C5 C 0 1 Y N N 47.023 48.589 17.249 -0.191 0.196 -4.177 C5 FR0 5 FR0 C6 C6 C 0 1 Y N N 44.228 46.817 18.634 -0.412 1.669 -7.409 C6 FR0 6 FR0 C7 C7 C 0 1 Y N N 44.015 46.637 20.025 -0.312 1.030 -8.624 C7 FR0 7 FR0 C8 C8 C 0 1 Y N N 44.907 47.163 21.003 -0.099 -0.338 -8.684 C8 FR0 8 FR0 C9 C9 C 0 1 Y N N 46.022 47.896 20.604 0.013 -1.079 -7.525 C9 FR0 9 FR0 N10 N10 N 0 1 N N N 48.012 48.980 16.216 -0.190 0.171 -2.799 N10 FR0 10 FR0 C11 C11 C 0 1 N N N 49.273 49.630 16.556 0.003 -1.095 -2.089 C11 FR0 11 FR0 C12 C12 C 0 1 Y N N 48.946 50.997 17.003 -0.038 -0.849 -0.602 C12 FR0 12 FR0 S15 S15 S 0 1 Y N N 49.611 51.809 18.363 1.302 -0.454 0.507 S15 FR0 13 FR0 C16 C16 C 0 1 Y N N 48.725 53.335 17.966 0.356 -0.345 2.017 C16 FR0 14 FR0 C17 C17 C 0 1 Y N N 47.858 53.127 16.811 -0.910 -0.621 1.577 C17 FR0 15 FR0 C18 C18 C 0 1 Y N N 47.994 51.791 16.272 -1.105 -0.872 0.235 C18 FR0 16 FR0 C19 C19 C 0 1 Y N N 48.683 54.553 18.567 0.820 -0.041 3.388 C19 FR0 17 FR0 N20 N20 N 0 1 Y N N 49.755 54.492 19.608 -0.040 -0.010 4.394 N20 FR0 18 FR0 C21 C21 C 0 1 Y N N 50.118 55.599 20.306 0.358 0.267 5.629 C21 FR0 19 FR0 S22 S22 S 0 1 Y N N 48.936 56.807 19.870 2.115 0.498 5.393 S22 FR0 20 FR0 C23 C23 C 0 1 Y N N 48.194 55.773 18.761 2.145 0.204 3.629 C23 FR0 21 FR0 N26 N26 N 0 1 N N N 50.940 55.715 21.394 -0.373 0.347 6.771 N26 FR0 22 FR0 C27 C27 C 0 1 N N N 51.102 54.729 22.320 -1.682 0.216 6.725 C27 FR0 23 FR0 N28 N28 N 0 1 N N N 51.116 53.480 21.947 -2.406 0.155 7.887 N28 FR0 24 FR0 N29 N29 N 0 1 N N N 51.204 54.961 23.626 -2.321 0.142 5.514 N29 FR0 25 FR0 HN4 HN4 H 0 1 N N N 48.045 49.246 18.916 0.121 -1.808 -4.689 HN4 FR0 26 FR0 H6 H6 H 0 1 N N N 43.541 46.392 17.883 -0.577 2.736 -7.370 H6 FR0 27 FR0 H7 H7 H 0 1 N N N 43.128 46.071 20.356 -0.398 1.599 -9.538 H7 FR0 28 FR0 H8 H8 H 0 1 N N N 44.733 47.001 22.080 -0.022 -0.828 -9.643 H8 FR0 29 FR0 H9 H9 H 0 1 N N N 46.712 48.309 21.359 0.179 -2.145 -7.578 H9 FR0 30 FR0 H10 H10 H 0 1 N N N 47.533 49.569 15.535 -0.319 0.992 -2.299 H10 FR0 31 FR0 H111 1H11 H 0 0 N N N 50.016 49.607 15.725 0.970 -1.519 -2.360 H111 FR0 32 FR0 H112 2H11 H 0 0 N N N 49.874 49.058 17.300 -0.788 -1.791 -2.364 H112 FR0 33 FR0 H17 H17 H 0 1 N N N 47.179 53.890 16.394 -1.742 -0.633 2.266 H17 FR0 34 FR0 H18 H18 H 0 1 N N N 47.433 51.418 15.399 -2.093 -1.088 -0.142 H18 FR0 35 FR0 H23 H23 H 0 1 N N N 47.315 55.906 18.108 2.979 0.217 2.944 H23 FR0 36 FR0 H281 1H28 H 0 0 N N N 51.829 53.367 21.227 -3.371 0.059 7.853 H281 FR0 37 FR0 H282 2H28 H 0 0 N N N 51.237 52.742 22.640 -1.954 0.204 8.743 H282 FR0 38 FR0 H291 1H29 H 0 0 N N N 50.386 55.504 23.902 -1.824 0.285 4.694 H291 FR0 39 FR0 H292 2H29 H 0 0 N N N 51.325 54.223 24.319 -3.270 -0.053 5.478 H292 FR0 40 # # 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 FR0 N1 C2 SING Y N 1 FR0 N1 C5 DOUB Y N 2 FR0 C2 C3 DOUB Y N 3 FR0 C2 C6 SING Y N 4 FR0 C3 N4 SING Y N 5 FR0 C3 C9 SING Y N 6 FR0 N4 C5 SING Y N 7 FR0 N4 HN4 SING N N 8 FR0 C5 N10 SING N N 9 FR0 C6 C7 DOUB Y N 10 FR0 C6 H6 SING N N 11 FR0 C7 C8 SING Y N 12 FR0 C7 H7 SING N N 13 FR0 C8 C9 DOUB Y N 14 FR0 C8 H8 SING N N 15 FR0 C9 H9 SING N N 16 FR0 N10 C11 SING N N 17 FR0 N10 H10 SING N N 18 FR0 C11 C12 SING N N 19 FR0 C11 H111 SING N N 20 FR0 C11 H112 SING N N 21 FR0 C12 S15 SING Y N 22 FR0 C12 C18 DOUB Y N 23 FR0 S15 C16 SING Y N 24 FR0 C16 C17 DOUB Y N 25 FR0 C16 C19 SING Y N 26 FR0 C17 C18 SING Y N 27 FR0 C17 H17 SING N N 28 FR0 C18 H18 SING N N 29 FR0 C19 N20 SING Y N 30 FR0 C19 C23 DOUB Y N 31 FR0 N20 C21 DOUB Y N 32 FR0 C21 S22 SING Y N 33 FR0 C21 N26 SING N N 34 FR0 S22 C23 SING Y N 35 FR0 C23 H23 SING N N 36 FR0 N26 C27 DOUB N N 37 FR0 C27 N28 SING N N 38 FR0 C27 N29 SING N N 39 FR0 N28 H281 SING N N 40 FR0 N28 H282 SING N N 41 FR0 N29 H291 SING N N 42 FR0 N29 H292 SING N N 43 # # 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 FR0 SMILES ACDLabs 10.04 "N(=C(/N)N)\c4nc(c1sc(cc1)CNc2nc3ccccc3n2)cs4" FR0 SMILES_CANONICAL CACTVS 3.341 "NC(N)=Nc1scc(n1)c2sc(CNc3[nH]c4ccccc4n3)cc2" FR0 SMILES CACTVS 3.341 "NC(N)=Nc1scc(n1)c2sc(CNc3[nH]c4ccccc4n3)cc2" FR0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)[nH]c(n2)NCc3ccc(s3)c4csc(n4)N=C(N)N" FR0 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)[nH]c(n2)NCc3ccc(s3)c4csc(n4)N=C(N)N" FR0 InChI InChI 1.03 "InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)" FR0 InChIKey InChI 1.03 CKJGKHXCUDWFDC-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 FR0 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(4-{5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl}-1,3-thiazol-2-yl)guanidine" FR0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]guanidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FR0 "Create component" 2002-12-13 RCSB FR0 "Modify aromatic_flag" 2011-06-04 RCSB FR0 "Modify descriptor" 2011-06-04 RCSB FR0 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FR0 _pdbx_chem_comp_synonyms.name FR117016 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##