data_123
# 
_chem_comp.id                                    123 
_chem_comp.name                                  2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-01-31 
_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                        283.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     123 
_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        1GI5 
_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 
123 C1     C1     C 0 1 Y N N 44.170 -3.096 25.987 -3.969 -0.219 -0.027 C1     123 1  
123 C2     C2     C 0 1 Y N N 44.650 -1.754 26.003 -3.913 1.071  -0.567 C2     123 2  
123 C3     C3     C 0 1 Y N N 44.624 -0.996 27.162 -2.711 1.687  -0.768 C3     123 3  
123 C4     C4     C 0 1 Y N N 44.116 -1.596 28.296 -1.529 1.036  -0.437 C4     123 4  
123 C5     C5     C 0 1 Y N N 43.648 -2.867 28.334 -1.566 -0.262 0.107  C5     123 5  
123 C6     C6     C 0 1 Y N N 43.658 -3.662 27.180 -2.797 -0.887 0.311  C6     123 6  
123 C7     C7     C 0 1 N N N 44.220 -3.816 24.777 -5.277 -0.874 0.185  C7     123 7  
123 N1     N1     N 0 1 N N N 44.037 -5.125 24.756 -6.401 -0.236 -0.137 N1     123 8  
123 N2     N2     N 1 1 N N N 44.440 -3.138 23.667 -5.332 -2.101 0.699  N2     123 9  
123 N3     N3     N 0 1 Y N N 43.978 -1.142 29.485 -0.196 1.381  -0.519 N3     123 10 
123 N4     N4     N 0 1 Y N N 43.221 -3.204 29.539 -0.282 -0.643 0.322  N4     123 11 
123 C8     C8     C 0 1 Y N N 43.456 -2.079 30.205 0.528  0.322  -0.039 C8     123 12 
123 "C1'"  "C1'"  C 0 1 Y N N 43.179 -1.846 31.565 2.002  0.273  0.052  "C1'"  123 13 
123 "C2'"  "C2'"  C 0 1 Y N N 42.927 -2.905 32.437 2.685  -0.902 -0.268 "C2'"  123 14 
123 "C3'"  "C3'"  C 0 1 Y N N 42.648 -2.655 33.787 4.064  -0.943 -0.175 "C3'"  123 15 
123 "O3'"  "O3'"  O 0 1 N N N 42.364 -3.682 34.671 4.731  -2.088 -0.481 "O3'"  123 16 
123 CM3    CM3    C 0 1 N N N 41.979 -4.983 34.233 6.122  -1.819 -0.297 CM3    123 17 
123 "C4'"  "C4'"  C 0 1 Y N N 42.627 -1.348 34.267 4.771  0.184  0.225  "C4'"  123 18 
123 "C5'"  "C5'"  C 0 1 Y N N 42.876 -0.281 33.411 4.102  1.351  0.538  "C5'"  123 19 
123 "C6'"  "C6'"  C 0 1 Y N N 43.149 -0.516 32.062 2.720  1.405  0.454  "C6'"  123 20 
123 "O6'"  "O6'"  O 0 1 N N N 43.358 0.576  31.232 2.064  2.553  0.762  "O6'"  123 21 
123 HC2    HC2    H 0 1 N N N 45.050 -1.289 25.119 -4.828 1.584  -0.827 HC2    123 22 
123 HC3    HC3    H 0 1 N N N 44.984 0.019  27.186 -2.679 2.683  -1.185 HC3    123 23 
123 HC6    HC6    H 0 1 N N N 43.283 -4.675 27.207 -2.839 -1.882 0.729  HC6    123 24 
123 HH11   1HH1   H 0 0 N N N 43.862 -5.601 25.633 -6.361 0.658  -0.512 HH11   123 25 
123 HH12   2HH1   H 0 0 N N N 44.047 -5.700 23.943 -7.260 -0.665 0.002  HH12   123 26 
123 HH21   1HH2   H 0 0 N N N 44.529 -2.132 23.703 -6.191 -2.531 0.839  HH21   123 27 
123 HH22   2HH2   H 0 0 N N N 44.536 -3.570 22.774 -4.514 -2.566 0.934  HH22   123 28 
123 HN3    HN3    H 0 1 N N N 44.207 -0.257 29.842 0.162  2.218  -0.854 HN3    123 29 
123 "HC2'" "HC2'" H 0 0 N N N 42.948 -3.917 32.072 2.137  -1.779 -0.580 "HC2'" 123 30 
123 "H3'1" "1H3'" H 0 0 N N N 41.670 -5.569 35.086 6.302  -1.531 0.739  "H3'1" 123 31 
123 "H3'2" "2H3'" H 0 0 N N N 41.157 -4.903 33.535 6.700  -2.712 -0.532 "H3'2" 123 32 
123 "H3'3" "3H3'" H 0 0 N N N 42.820 -5.461 33.753 6.425  -1.006 -0.958 "H3'3" 123 33 
123 "HC4'" "HC4'" H 0 0 N N N 42.415 -1.158 35.309 5.848  0.147  0.292  "HC4'" 123 34 
123 "HC5'" "HC5'" H 0 0 N N N 42.859 0.729  33.793 4.658  2.224  0.848  "HC5'" 123 35 
123 HO6    HO6    H 0 1 N N N 43.406 1.367  31.755 1.992  3.063  -0.056 HO6    123 36 
# 
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 
123 C1    C2     SING Y N 1  
123 C1    C6     DOUB Y N 2  
123 C1    C7     SING N N 3  
123 C2    C3     DOUB Y N 4  
123 C2    HC2    SING N N 5  
123 C3    C4     SING Y N 6  
123 C3    HC3    SING N N 7  
123 C4    C5     DOUB Y N 8  
123 C4    N3     SING Y N 9  
123 C5    C6     SING Y N 10 
123 C5    N4     SING Y N 11 
123 C6    HC6    SING N N 12 
123 C7    N1     SING N N 13 
123 C7    N2     DOUB N N 14 
123 N1    HH11   SING N N 15 
123 N1    HH12   SING N N 16 
123 N2    HH21   SING N N 17 
123 N2    HH22   SING N N 18 
123 N3    C8     SING Y N 19 
123 N3    HN3    SING N N 20 
123 N4    C8     DOUB Y N 21 
123 C8    "C1'"  SING N N 22 
123 "C1'" "C2'"  DOUB Y N 23 
123 "C1'" "C6'"  SING Y N 24 
123 "C2'" "C3'"  SING Y N 25 
123 "C2'" "HC2'" SING N N 26 
123 "C3'" "O3'"  SING N N 27 
123 "C3'" "C4'"  DOUB Y N 28 
123 "O3'" CM3    SING N N 29 
123 CM3   "H3'1" SING N N 30 
123 CM3   "H3'2" SING N N 31 
123 CM3   "H3'3" SING N N 32 
123 "C4'" "C5'"  SING Y N 33 
123 "C4'" "HC4'" SING N N 34 
123 "C5'" "C6'"  DOUB Y N 35 
123 "C5'" "HC5'" SING N N 36 
123 "C6'" "O6'"  SING N N 37 
123 "O6'" HO6    SING N N 38 
# 
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 
123 SMILES           ACDLabs              10.04 O(c3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c(O)cc3)C                                                                                                        
123 InChI            InChI                1.02b InChI=1/C15H14N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,20H,1H3,(H3,16,17)(H,18,19)/p+1/fC15H15N4O2/h18H,16-17H2/q+1 
123 InChIKey         InChI                1.02b ZFCKHJJALHETHG-GCNXBZCECI                                                                                                                           
123 SMILES_CANONICAL CACTVS               3.341 COc1ccc(O)c(c1)c2[nH]c3ccc(cc3n2)C(N)=[NH2+]                                                                                                        
123 SMILES           CACTVS               3.341 COc1ccc(O)c(c1)c2[nH]c3ccc(cc3n2)C(N)=[NH2+]                                                                                                        
123 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O                                                                                                        
123 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(c(c1)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 
123 "SYSTEMATIC NAME" ACDLabs              10.04 amino[2-(2-hydroxy-5-methoxyphenyl)-1H-benzimidazol-5-yl]methaniminium          
123 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [amino-[2-(2-hydroxy-5-methoxy-phenyl)-1H-benzimidazol-5-yl]methylidene]azanium 
# 
