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                    2008-10-14 
_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 N 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 InChI            InChI                1.02b InChI=1/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)/f/h19-20H,17-18H2 
FR0 InChIKey         InChI                1.02b CKJGKHXCUDWFDC-LUCPDTIXCQ                                                                                                                                     
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                                                                                                               
# 
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 
# 
