data_801
# 
_chem_comp.id                                    801 
_chem_comp.name                                  2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN-3-OLATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CRA_1801 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-14 
_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                        253.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     801 
_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        1O33 
_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 
801 C1     C1     C 0  1 Y N N 44.075 -3.037 26.307 3.309  -0.038 -0.001 C1     801 1  
801 C2     C2     C 0  1 Y N N 44.531 -1.703 26.361 3.185  -1.433 0.001  C2     801 2  
801 C3     C3     C 0  1 Y N N 44.453 -0.955 27.522 1.952  -2.018 0.001  C3     801 3  
801 C4     C4     C 0  1 Y N N 43.922 -1.551 28.616 0.806  -1.232 0.000  C4     801 4  
801 C5     C5     C 0  1 Y N N 43.464 -2.817 28.613 0.911  0.172  -0.001 C5     801 5  
801 C6     C6     C 0  1 Y N N 43.521 -3.606 27.464 2.175  0.766  0.005  C6     801 6  
801 C7     C7     C 0  1 N N N 44.193 -3.766 25.109 4.651  0.582  -0.001 C7     801 7  
801 N1     N1     N 0  1 N N N 43.918 -5.058 25.110 4.772  1.909  -0.002 N1     801 8  
801 N2     N2     N 1  1 N N N 44.581 -3.124 24.014 5.740  -0.186 -0.001 N2     801 9  
801 N3     N3     N 0  1 Y N N 43.736 -1.106 29.805 -0.543 -1.515 0.000  N3     801 10 
801 N4     N4     N 0  1 Y N N 42.994 -3.173 29.783 -0.350 0.669  -0.001 N4     801 11 
801 C8     C8     C 0  1 Y N N 43.202 -2.066 30.484 -1.210 -0.319 -0.001 C8     801 12 
801 "C1'"  "C1'"  C 0  1 Y N N 42.929 -1.929 31.837 -2.681 -0.166 -0.001 "C1'"  801 13 
801 "N2'"  "N2'"  N 0  1 Y N N 42.689 -3.030 32.521 -3.456 -1.244 0.000  "N2'"  801 14 
801 "C3'"  "C3'"  C 0  1 Y N N 42.426 -3.045 33.806 -4.769 -1.150 0.000  "C3'"  801 15 
801 "C4'"  "C4'"  C 0  1 Y N N 42.388 -1.853 34.510 -5.397 0.084  -0.002 "C4'"  801 16 
801 "C5'"  "C5'"  C 0  1 Y N N 42.637 -0.651 33.837 -4.631 1.239  -0.002 "C5'"  801 17 
801 "C6'"  "C6'"  C 0  1 Y N N 42.915 -0.671 32.472 -3.246 1.115  0.003  "C6'"  801 18 
801 "O6'"  "O6'"  O -1 1 N N N 43.160 0.519  31.786 -2.455 2.218  0.003  "O6'"  801 19 
801 HC2    HC2    H 0  1 N N N 44.961 -1.232 25.494 4.071  -2.050 0.001  HC2    801 20 
801 HC3    HC3    H 0  1 N N N 44.800 0.063  27.569 1.867  -3.095 0.002  HC3    801 21 
801 HC6    HC6    H 0  1 N N N 43.153 -4.619 27.473 2.270  1.842  0.010  HC6    801 22 
801 HH11   HH11   H 0  0 N N N 43.642 -5.496 25.985 3.979  2.468  -0.003 HH11   801 23 
801 HH12   HH12   H 0  0 N N N 43.960 -5.669 24.327 5.652  2.316  -0.003 HH12   801 24 
801 HH21   HH21   H 0  0 N N N 44.766 -2.135 24.045 6.620  0.221  -0.001 HH21   801 25 
801 HH22   HH22   H 0  0 N N N 44.721 -3.570 23.137 5.652  -1.152 0.004  HH22   801 26 
801 HN3    HN3    H 0  1 N N N 43.938 -0.229 30.201 -0.946 -2.398 0.002  HN3    801 27 
801 "HC3'" "HC3'" H 0  0 N N N 42.424 -3.985 34.342 -5.366 -2.050 0.000  "HC3'" 801 28 
801 "HC4'" "HC4'" H 0  0 N N N 42.171 -1.862 35.569 -6.475 0.147  -0.002 "HC4'" 801 29 
801 "HC5'" "HC5'" H 0  0 N N N 42.612 0.283  34.381 -5.099 2.212  -0.003 "HC5'" 801 30 
# 
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 
801 C1    C2     DOUB Y N 1  
801 C1    C6     SING Y N 2  
801 C1    C7     SING N N 3  
801 C2    C3     SING Y N 4  
801 C2    HC2    SING N N 5  
801 C3    C4     DOUB Y N 6  
801 C3    HC3    SING N N 7  
801 C4    C5     SING Y N 8  
801 C4    N3     SING Y N 9  
801 C5    C6     DOUB Y N 10 
801 C5    N4     SING Y N 11 
801 C6    HC6    SING N N 12 
801 C7    N1     SING N N 13 
801 C7    N2     DOUB N N 14 
801 N1    HH11   SING N N 15 
801 N1    HH12   SING N N 16 
801 N2    HH21   SING N N 17 
801 N2    HH22   SING N N 18 
801 N3    C8     SING Y N 19 
801 N3    HN3    SING N N 20 
801 N4    C8     DOUB Y N 21 
801 C8    "C1'"  SING N N 22 
801 "C1'" "N2'"  DOUB Y N 23 
801 "C1'" "C6'"  SING Y N 24 
801 "N2'" "C3'"  SING Y N 25 
801 "C3'" "C4'"  DOUB Y N 26 
801 "C3'" "HC3'" SING N N 27 
801 "C4'" "C5'"  SING Y N 28 
801 "C4'" "HC4'" SING N N 29 
801 "C5'" "C6'"  DOUB Y N 30 
801 "C5'" "HC5'" SING N N 31 
801 "C6'" "O6'"  SING N N 32 
# 
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 
801 SMILES           ACDLabs              10.04 [O-]c3cccnc3c2nc1cc(ccc1n2)\C(=[NH2+])N                                                                                   
801 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)/f/h19h,17H,14-15H2 
801 InChIKey         InChI                1.02b FQCDQFDJHSXQKY-JGXWXPIACW                                                                                                 
801 SMILES_CANONICAL CACTVS               3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3[O-]                                                                                 
801 SMILES           CACTVS               3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3[O-]                                                                                 
801 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]                                                                             
801 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 
801 "SYSTEMATIC NAME" ACDLabs              10.04 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}pyridin-3-olate         
801 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]pyridin-3-olate 
# 
