data_120
# 
_chem_comp.id                                    120 
_chem_comp.name                                  2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-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                     120 
_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        1GHZ 
_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 
120 C1     C1     C 0 1 Y N N 45.521 19.322 52.971 3.383  0.010  0.000  C1     120 1  
120 C2     C2     C 0 1 Y N N 44.960 18.945 51.710 3.174  -1.322 0.377  C2     120 2  
120 C3     C3     C 0 1 Y N N 44.663 19.876 50.710 1.907  -1.803 0.548  C3     120 3  
120 C4     C4     C 0 1 Y N N 44.943 21.174 51.003 0.812  -0.972 0.348  C4     120 4  
120 C5     C5     C 0 1 Y N N 45.478 21.593 52.178 1.003  0.370  -0.032 C5     120 5  
120 C6     C6     C 0 1 Y N N 45.785 20.708 53.202 2.299  0.859  -0.199 C6     120 6  
120 C7     C7     C 0 1 N N N 45.805 18.341 53.918 4.759  0.517  -0.181 C7     120 7  
120 N1     N1     N 0 1 N N N 46.515 18.653 54.958 4.960  1.784  -0.539 N1     120 8  
120 N2     N2     N 1 1 N N N 45.373 17.119 53.756 5.799  -0.293 0.015  N2     120 9  
120 N3     N3     N 0 1 Y N N 44.776 22.219 50.268 -0.553 -1.156 0.438  N3     120 10 
120 N4     N4     N 0 1 Y N N 45.645 22.913 52.216 -0.226 0.932  -0.153 N4     120 11 
120 C8     C8     C 0 1 Y N N 45.182 23.215 50.993 -1.146 0.038  0.122  C8     120 12 
120 "C1'"  "C1'"  C 0 1 Y N N 45.212 24.516 50.439 -2.600 0.282  0.095  "C1'"  120 13 
120 "C2'"  "C2'"  C 0 1 Y N N 45.918 25.519 51.080 -3.125 1.478  0.571  "C2'"  120 14 
120 "C3'"  "C3'"  C 0 1 Y N N 45.954 26.784 50.552 -4.507 1.675  0.530  "C3'"  120 15 
120 "C4'"  "C4'"  C 0 1 Y N N 45.300 27.096 49.377 -5.317 0.708  0.031  "C4'"  120 16 
120 "N5'"  "N5'"  N 0 1 Y N N 44.633 26.109 48.791 -4.812 -0.461 -0.435 "N5'"  120 17 
120 "C6'"  "C6'"  C 0 1 Y N N 44.530 24.847 49.210 -3.486 -0.697 -0.423 "C6'"  120 18 
120 "O6'"  "O6'"  O 0 1 N N N 43.881 24.023 48.586 -3.049 -1.754 -0.846 "O6'"  120 19 
120 HC2    HC2    H 0 1 N N N 44.747 17.911 51.499 4.020  -1.974 0.534  HC2    120 20 
120 HC3    HC3    H 0 1 N N N 44.236 19.590 49.760 1.757  -2.832 0.839  HC3    120 21 
120 HC6    HC6    H 0 1 N N N 46.201 21.062 54.133 2.460  1.888  -0.484 HC6    120 22 
120 HH11   1HH1   H 0 0 N N N 46.876 19.589 55.025 4.204  2.374  -0.681 HH11   120 23 
120 HH12   2HH1   H 0 0 N N N 46.707 18.031 55.709 5.864  2.117  -0.658 HH12   120 24 
120 HH21   1HH2   H 0 0 N N N 44.849 16.883 52.922 6.702  0.040  -0.104 HH21   120 25 
120 HH22   2HH2   H 0 0 N N N 45.565 16.384 54.391 5.652  -1.214 0.280  HH22   120 26 
120 HN3    HN3    H 0 1 N N N 44.415 22.286 49.358 -1.007 -1.978 0.680  HN3    120 27 
120 "HC2'" "HC2'" H 0 0 N N N 46.444 25.316 52.003 -2.474 2.243  0.968  "HC2'" 120 28 
120 "HC3'" "HC3'" H 0 0 N N N 46.509 27.556 51.067 -4.932 2.598  0.896  "HC3'" 120 29 
120 "HC4'" "HC4'" H 0 0 N N N 45.328 28.093 48.966 -6.385 0.872  0.005  "HC4'" 120 30 
120 "HN5'" "HN5'" H 0 0 N N N 44.181 26.363 47.957 -5.414 -1.135 -0.786 "HN5'" 120 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 
120 C1    C2     SING Y N 1  
120 C1    C6     DOUB Y N 2  
120 C1    C7     SING N N 3  
120 C2    C3     DOUB Y N 4  
120 C2    HC2    SING N N 5  
120 C3    C4     SING Y N 6  
120 C3    HC3    SING N N 7  
120 C4    C5     DOUB Y N 8  
120 C4    N3     SING Y N 9  
120 C5    C6     SING Y N 10 
120 C5    N4     SING Y N 11 
120 C6    HC6    SING N N 12 
120 C7    N1     SING N N 13 
120 C7    N2     DOUB N N 14 
120 N1    HH11   SING N N 15 
120 N1    HH12   SING N N 16 
120 N2    HH21   SING N N 17 
120 N2    HH22   SING N N 18 
120 N3    C8     SING Y N 19 
120 N3    HN3    SING N N 20 
120 N4    C8     DOUB Y N 21 
120 C8    "C1'"  SING N N 22 
120 "C1'" "C2'"  DOUB Y N 23 
120 "C1'" "C6'"  SING Y N 24 
120 "C2'" "C3'"  SING Y N 25 
120 "C2'" "HC2'" SING N N 26 
120 "C3'" "C4'"  DOUB Y N 27 
120 "C3'" "HC3'" SING N N 28 
120 "C4'" "N5'"  SING Y N 29 
120 "C4'" "HC4'" SING N N 30 
120 "N5'" "C6'"  SING Y N 31 
120 "N5'" "HN5'" SING N N 32 
120 "C6'" "O6'"  DOUB 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 
120 SMILES           ACDLabs              10.04 O=C3NC=CC=C3c2nc1cc(ccc1n2)\C(=[NH2+])N                                                                                                        
120 InChI            InChI                1.02b InChI=1/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,(H3,14,15)(H,16,19)(H,17,18)/p+1/fC13H12N5O/h16-17H,14-15H2/q+1 
120 InChIKey         InChI                1.02b PUOKYJMONGPAIM-GUBLDPDLCF                                                                                                                      
120 SMILES_CANONICAL CACTVS               3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)C3=CC=CNC3=O                                                                                                      
120 SMILES           CACTVS               3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)C3=CC=CNC3=O                                                                                                      
120 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1C(=[NH2+])N)nc([nH]2)C3=CC=CNC3=O                                                                                                    
120 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1C(=[NH2+])N)nc([nH]2)C3=CC=CNC3=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 
120 "SYSTEMATIC NAME" ACDLabs              10.04 amino[2-(2-oxo-1,2-dihydropyridin-3-yl)-1H-benzimidazol-5-yl]methaniminium 
120 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [amino-[2-(2-oxo-1H-pyridin-3-yl)-1H-benzimidazol-5-yl]methylidene]azanium 
# 
