data_122
# 
_chem_comp.id                                    122 
_chem_comp.name                                  2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXAMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-01-29 
_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                        253.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     122 
_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        1GI4 
_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 
122 C1     C1     C 0 1 Y N N 43.845 -2.620 26.315 3.355  0.004  -0.014 C1     122 1  
122 C2     C2     C 0 1 Y N N 44.391 -1.312 26.525 3.108  1.318  -0.433 C2     122 2  
122 C3     C3     C 0 1 Y N N 44.255 -0.574 27.713 1.831  1.760  -0.607 C3     122 3  
122 C4     C4     C 0 1 Y N N 43.546 -1.210 28.692 0.751  0.900  -0.368 C4     122 4  
122 C5     C5     C 0 1 Y N N 43.036 -2.446 28.527 0.993  -0.422 0.053  C5     122 5  
122 C6     C6     C 0 1 Y N N 43.140 -3.186 27.387 2.292  -0.867 0.223  C6     122 6  
122 C7     C7     C 0 1 N N N 44.028 -3.328 25.117 4.744  -0.461 0.172  C7     122 7  
122 N1     N1     N 0 1 N N N 43.840 -4.631 25.087 4.981  -1.711 0.570  N1     122 8  
122 N2     N2     N 1 1 N N N 44.386 -2.684 24.031 5.761  0.368  -0.060 N2     122 9  
122 N3     N3     N 0 1 Y N N 43.313 -0.718 29.895 -0.585 1.054  -0.453 N3     122 10 
122 N4     N4     N 0 1 Y N N 42.444 -2.737 29.633 -0.249 -1.011 0.204  N4     122 11 
122 C8     C8     C 0 1 Y N N 42.613 -1.718 30.419 -1.183 -0.066 -0.119 C8     122 12 
122 "C1'"  "C1'"  C 0 1 Y N N 42.062 -1.730 31.766 -2.645 -0.273 -0.094 "C1'"  122 13 
122 "C2'"  "C2'"  C 0 1 Y N N 41.115 -2.747 32.122 -3.191 -1.478 -0.539 "C2'"  122 14 
122 "C3'"  "C3'"  C 0 1 Y N N 40.539 -2.809 33.372 -4.557 -1.666 -0.513 "C3'"  122 15 
122 "C4'"  "C4'"  C 0 1 Y N N 40.874 -1.869 34.334 -5.391 -0.664 -0.047 "C4'"  122 16 
122 "C5'"  "C5'"  C 0 1 Y N N 41.785 -0.848 34.079 -4.863 0.533  0.397  "C5'"  122 17 
122 "C6'"  "C6'"  C 0 1 Y N N 42.375 -0.778 32.823 -3.492 0.736  0.382  "C6'"  122 18 
122 "O6'"  "O6'"  O 0 1 N N N 43.271 0.267  32.759 -2.972 1.912  0.818  "O6'"  122 19 
122 HC2    HC2    H 0 1 N N N 44.922 -0.859 25.722 3.936  1.985  -0.619 HC2    122 20 
122 HC3    HC3    H 0 1 N N N 44.676 0.417  27.848 1.652  2.775  -0.930 HC3    122 21 
122 HC6    HC6    H 0 1 N N N 42.679 -4.156 27.381 2.481  -1.881 0.541  HC6    122 22 
122 HH11   1HH1   H 0 0 N N N 43.586 -5.115 25.942 5.893  -2.017 0.692  HH11   122 23 
122 HH12   2HH1   H 0 0 N N N 43.937 -5.206 24.279 4.240  -2.315 0.739  HH12   122 24 
122 HH21   1HH2   H 0 0 N N N 44.495 -1.690 24.067 5.589  1.277  -0.350 HH21   122 25 
122 HH22   2HH2   H 0 0 N N N 44.558 -3.103 23.147 6.674  0.064  0.066  HH22   122 26 
122 HN4    HN4    H 0 1 N N N 41.944 -3.537 29.917 -0.424 -1.923 0.485  HN4    122 27 
122 "HC2'" "HC2'" H 0 0 N N N 40.836 -3.481 31.385 -2.544 -2.262 -0.904 "HC2'" 122 28 
122 "HC3'" "HC3'" H 0 0 N N N 39.840 -3.589 33.597 -4.978 -2.599 -0.858 "HC3'" 122 29 
122 "HC4'" "HC4'" H 0 0 N N N 40.427 -1.915 35.300 -6.459 -0.819 -0.031 "HC4'" 122 30 
122 "HC5'" "HC5'" H 0 0 N N N 42.063 -0.087 34.819 -5.520 1.311  0.758  "HC5'" 122 31 
122 HO6    HO6    H 0 1 N N N 43.477 0.562  33.638 -2.805 1.810  1.765  HO6    122 32 
# 
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 
122 C1    C2     SING Y N 1  
122 C1    C6     DOUB Y N 2  
122 C1    C7     SING N N 3  
122 C2    C3     DOUB Y N 4  
122 C2    HC2    SING N N 5  
122 C3    C4     SING Y N 6  
122 C3    HC3    SING N N 7  
122 C4    C5     DOUB Y N 8  
122 C4    N3     SING Y N 9  
122 C5    C6     SING Y N 10 
122 C5    N4     SING Y N 11 
122 C6    HC6    SING N N 12 
122 C7    N1     SING N N 13 
122 C7    N2     DOUB N N 14 
122 N1    HH11   SING N N 15 
122 N1    HH12   SING N N 16 
122 N2    HH21   SING N N 17 
122 N2    HH22   SING N N 18 
122 N3    C8     DOUB Y N 19 
122 N4    C8     SING Y N 20 
122 N4    HN4    SING N N 21 
122 C8    "C1'"  SING N N 22 
122 "C1'" "C2'"  DOUB Y N 23 
122 "C1'" "C6'"  SING Y N 24 
122 "C2'" "C3'"  SING Y N 25 
122 "C2'" "HC2'" SING N N 26 
122 "C3'" "C4'"  DOUB Y N 27 
122 "C3'" "HC3'" SING N N 28 
122 "C4'" "C5'"  SING Y N 29 
122 "C4'" "HC4'" SING N N 30 
122 "C5'" "C6'"  DOUB Y N 31 
122 "C5'" "HC5'" SING N N 32 
122 "C6'" "O6'"  SING N N 33 
122 "O6'" HO6    SING N N 34 
# 
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 
122 SMILES           ACDLabs              10.04 Oc3ccccc3c2nc1ccc(cc1n2)\C(=[NH2+])N                                                                                                   
122 InChI            InChI                1.02b InChI=1/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)/p+1/fC14H13N4O/h18H,15-16H2/q+1 
122 InChIKey         InChI                1.02b URJKRCBBKTXOHS-UYDHNXGZCQ                                                                                                              
122 SMILES_CANONICAL CACTVS               3.341 NC(=[NH2+])c1ccc2nc([nH]c2c1)c3ccccc3O                                                                                                 
122 SMILES           CACTVS               3.341 NC(=[NH2+])c1ccc2nc([nH]c2c1)c3ccccc3O                                                                                                 
122 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2[nH]c3cc(ccc3n2)C(=[NH2+])N)O                                                                                             
122 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2[nH]c3cc(ccc3n2)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 
122 "SYSTEMATIC NAME" ACDLabs              10.04 amino[2-(2-hydroxyphenyl)-1H-benzimidazol-6-yl]methaniminium         
122 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [amino-[2-(2-hydroxyphenyl)-3H-benzimidazol-5-yl]methylidene]azanium 
# 
