data_121
# 
_chem_comp.id                                    121 
_chem_comp.name                                  2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-01-25 
_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                        254.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     121 
_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        ? 
_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 
121 C1     C1     C 0 1 Y N N 12.129 -11.794 22.850 3.319  0.040  0.002  C1     121 1  
121 C2     C2     C 0 1 Y N N 12.134 -10.703 21.960 3.197  1.436  -0.008 C2     121 2  
121 C3     C3     C 0 1 Y N N 13.063 -10.608 20.946 1.965  2.024  -0.011 C3     121 3  
121 C4     C4     C 0 1 Y N N 13.975 -11.626 20.830 0.817  1.240  -0.005 C4     121 4  
121 C5     C5     C 0 1 Y N N 13.985 -12.693 21.678 0.920  -0.164 0.005  C5     121 5  
121 C6     C6     C 0 1 Y N N 13.070 -12.816 22.707 2.182  -0.761 0.002  C6     121 6  
121 C7     C7     C 0 1 N N N 11.205 -11.813 23.875 4.659  -0.582 0.005  C7     121 7  
121 N1     N1     N 0 1 N N N 10.558 -12.892 24.177 4.777  -1.909 0.014  N1     121 8  
121 N2     N2     N 1 1 N N N 11.025 -10.692 24.539 5.749  0.183  -0.001 N2     121 9  
121 N3     N3     N 0 1 Y N N 14.967 -11.752 20.002 -0.531 1.526  -0.005 N3     121 10 
121 N4     N4     N 0 1 Y N N 14.988 -13.455 21.355 -0.342 -0.658 0.009  N4     121 11 
121 C8     C8     C 0 1 Y N N 15.581 -12.868 20.334 -1.200 0.331  0.003  C8     121 12 
121 "C1'"  "C1'"  C 0 1 Y N N 16.750 -13.356 19.715 -2.671 0.181  0.006  "C1'"  121 13 
121 "N2'"  "N2'"  N 0 1 Y N N 17.563 -14.026 20.519 -3.445 1.261  -0.001 "N2'"  121 14 
121 "C3'"  "C3'"  C 0 1 Y N N 18.725 -14.534 20.155 -4.757 1.170  0.001  "C3'"  121 15 
121 "C4'"  "C4'"  C 0 1 Y N N 19.163 -14.372 18.846 -5.388 -0.063 0.010  "C4'"  121 16 
121 "C5'"  "C5'"  C 0 1 Y N N 18.354 -13.670 17.940 -4.625 -1.219 0.017  "C5'"  121 17 
121 "C6'"  "C6'"  C 0 1 Y N N 17.125 -13.149 18.362 -3.239 -1.098 0.009  "C6'"  121 18 
121 "O6'"  "O6'"  O 0 1 N N N 16.348 -12.458 17.441 -2.450 -2.203 0.015  "O6'"  121 19 
121 HC2    HC2    H 0 1 N N N 11.401 -9.919  22.066 4.085  2.051  -0.012 HC2    121 20 
121 HC3    HC3    H 0 1 N N N 13.062 -9.763  20.276 1.883  3.101  -0.018 HC3    121 21 
121 HC6    HC6    H 0 1 N N N 13.075 -13.678 23.358 2.275  -1.837 0.003  HC6    121 22 
121 HH11   1HH1   H 0 0 N N N 9.911  -12.953 24.924 5.657  -2.318 0.016  HH11   121 23 
121 HH12   2HH1   H 0 0 N N N 10.763 -13.729 23.652 3.983  -2.467 0.018  HH12   121 24 
121 HH21   1HH2   H 0 0 N N N 10.402 -10.563 25.305 5.663  1.149  -0.007 HH21   121 25 
121 HH22   2HH2   H 0 0 N N N 11.619 -9.910  24.301 6.629  -0.226 0.005  HH22   121 26 
121 HN3    HN3    H 0 1 N N N 15.212 -11.109 19.249 -0.932 2.410  -0.011 HN3    121 27 
121 "HC3'" "HC3'" H 0 0 N N N 19.335 -15.062 20.874 -5.352 2.071  -0.005 "HC3'" 121 28 
121 "HC4'" "HC4'" H 0 0 N N N 20.118 -14.770 18.536 -6.466 -0.123 0.011  "HC4'" 121 29 
121 "HC5'" "HC5'" H 0 0 N N N 18.683 -13.538 16.916 -5.094 -2.191 0.023  "HC5'" 121 30 
121 HO6    HO6    H 0 1 N N N 16.599 -12.319 16.535 -2.292 -2.439 -0.909 HO6    121 31 
# 
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 
121 C1    C2     SING Y N 1  
121 C1    C6     DOUB Y N 2  
121 C1    C7     SING N N 3  
121 C2    C3     DOUB Y N 4  
121 C2    HC2    SING N N 5  
121 C3    C4     SING Y N 6  
121 C3    HC3    SING N N 7  
121 C4    C5     DOUB Y N 8  
121 C4    N3     SING Y N 9  
121 C5    C6     SING Y N 10 
121 C5    N4     SING Y N 11 
121 C6    HC6    SING N N 12 
121 C7    N1     SING N N 13 
121 C7    N2     DOUB N N 14 
121 N1    HH11   SING N N 15 
121 N1    HH12   SING N N 16 
121 N2    HH21   SING N N 17 
121 N2    HH22   SING N N 18 
121 N3    C8     SING Y N 19 
121 N3    HN3    SING N N 20 
121 N4    C8     DOUB Y N 21 
121 C8    "C1'"  SING N N 22 
121 "C1'" "N2'"  DOUB Y N 23 
121 "C1'" "C6'"  SING Y N 24 
121 "N2'" "C3'"  SING Y N 25 
121 "C3'" "C4'"  DOUB Y N 26 
121 "C3'" "HC3'" SING N N 27 
121 "C4'" "C5'"  SING Y N 28 
121 "C4'" "HC4'" SING N N 29 
121 "C5'" "C6'"  DOUB Y N 30 
121 "C5'" "HC5'" SING N N 31 
121 "C6'" "O6'"  SING N N 32 
121 "O6'" HO6    SING N N 33 
# 
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 
121 SMILES           ACDLabs              10.04 Oc3cccnc3c2nc1cc(ccc1n2)\C(=[NH2+])N                                                                                                   
121 InChI            InChI                1.02b InChI=1/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)/p+1/fC13H12N5O/h17H,14-15H2/q+1 
121 InChIKey         InChI                1.02b FQCDQFDJHSXQKY-ZKHQOBBZCR                                                                                                              
121 SMILES_CANONICAL CACTVS               3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3O                                                                                                 
121 SMILES           CACTVS               3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3O                                                                                                 
121 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O                                                                                             
121 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O                                                                                             
# 
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 
121 "SYSTEMATIC NAME" ACDLabs              10.04 amino[2-(3-hydroxypyridin-2-yl)-1H-benzimidazol-5-yl]methaniminium         
121 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [amino-[2-(3-hydroxypyridin-2-yl)-1H-benzimidazol-5-yl]methylidene]azanium 
# 
