data_780
# 
_chem_comp.id                                    780 
_chem_comp.name                                  "3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CRA_7806 
_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                        328.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     780 
_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        1O39 
_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 
780 C1     C1     C 0  1 Y N N 44.274 -3.025 25.901 4.759  0.493  -0.071 C1     780 1  
780 C2     C2     C 0  1 Y N N 44.705 -1.671 25.998 4.966  -0.750 -0.682 C2     780 2  
780 C3     C3     C 0  1 Y N N 44.655 -0.929 27.186 3.926  -1.616 -0.861 C3     780 3  
780 C4     C4     C 0  1 Y N N 44.165 -1.568 28.282 2.648  -1.270 -0.436 C4     780 4  
780 C5     C5     C 0  1 Y N N 43.743 -2.833 28.254 2.422  -0.025 0.181  C5     780 5  
780 C6     C6     C 0  1 Y N N 43.771 -3.616 27.095 3.489  0.854  0.366  C6     780 6  
780 C7     C7     C 0  1 N N N 44.349 -3.730 24.664 5.894  1.420  0.115  C7     780 7  
780 N1     N1     N 0  1 N N N 44.034 -5.009 24.582 5.699  2.603  0.697  N1     780 8  
780 N2     N2     N 1  1 N N N 44.739 -3.074 23.599 7.112  1.074  -0.298 N2     780 9  
780 N3     N3     N 0  1 Y N N 43.995 -1.136 29.488 1.426  -1.909 -0.473 N3     780 10 
780 N4     N4     N 0  1 Y N N 43.295 -3.238 29.433 1.101  0.037  0.485  N4     780 11 
780 C8     C8     C 0  1 Y N N 43.487 -2.131 30.134 0.511  -1.069 0.102  C8     780 12 
780 "C1'"  "C1'"  C 0  1 Y N N 43.251 -2.068 31.533 -0.928 -1.364 0.267  "C1'"  780 13 
780 "C2'"  "C2'"  C 0  1 Y N N 42.899 -3.218 32.242 -1.342 -2.646 0.636  "C2'"  780 14 
780 "C3'"  "C3'"  C 0  1 Y N N 42.665 -3.181 33.607 -2.685 -2.923 0.789  "C3'"  780 15 
780 "C4'"  "C4'"  C 0  1 Y N N 42.771 -2.006 34.310 -3.631 -1.937 0.580  "C4'"  780 16 
780 "C5'"  "C5'"  C 0  1 Y N N 43.118 -0.812 33.687 -3.236 -0.653 0.213  "C5'"  780 17 
780 "C6'"  "C6'"  C 0  1 Y N N 43.356 -0.854 32.284 -1.879 -0.360 0.059  "C6'"  780 18 
780 "O6'"  "O6'"  O -1 1 N N N 43.696 0.317  31.622 -1.486 0.889  -0.299 "O6'"  780 19 
780 C1B    "C1''" C 0  1 Y N N 43.217 0.359  34.467 -4.255 0.403  -0.011 C1B    780 20 
780 C2B    "C2''" C 0  1 Y N N 44.394 1.126  34.549 -5.349 0.155  -0.838 C2B    780 21 
780 C3B    "C3''" C 0  1 Y N N 44.471 2.286  35.331 -6.293 1.141  -1.042 C3B    780 22 
780 C4B    "C4''" C 0  1 Y N N 43.365 2.709  36.056 -6.155 2.373  -0.428 C4B    780 23 
780 C5B    "C5''" C 0  1 Y N N 42.191 1.969  35.993 -5.070 2.624  0.393  C5B    780 24 
780 C6B    "C6''" C 0  1 Y N N 42.123 0.819  35.214 -4.123 1.643  0.610  C6B    780 25 
780 HC2    HC2    H 0  1 N N N 45.100 -1.172 25.134 5.956  -1.025 -1.015 HC2    780 26 
780 HC3    HC3    H 0  1 N N N 44.984 0.094  27.242 4.096  -2.572 -1.333 HC3    780 27 
780 HC6    HC6    H 0  1 N N N 43.421 -4.639 27.110 3.330  1.810  0.843  HC6    780 28 
780 HH11   HH11   H 0  0 N N N 43.769 -5.482 25.435 4.812  2.855  0.997  HH11   780 29 
780 HH12   HH12   H 0  0 N N N 44.051 -5.570 23.762 6.445  3.212  0.819  HH12   780 30 
780 HH21   HH21   H 0  0 N N N 44.963 -2.092 23.670 7.857  1.683  -0.175 HH21   780 31 
780 HH22   HH22   H 0  0 N N N 44.846 -3.499 22.706 7.255  0.211  -0.717 HH22   780 32 
780 HN3    HN3    H 0  1 N N N 44.175 -0.255 29.903 1.249  -2.790 -0.838 HN3    780 33 
780 "HC2'" "HC2'" H 0  0 N N N 42.806 -4.162 31.724 -0.609 -3.422 0.801  "HC2'" 780 34 
780 "HC3'" "HC3'" H 0  0 N N N 42.394 -4.087 34.128 -2.999 -3.916 1.075  "HC3'" 780 35 
780 "HC4'" "HC4'" H 0  0 N N N 42.578 -2.020 35.374 -4.680 -2.163 0.703  "HC4'" 780 36 
780 H2B    "H2''" H 0  1 N N N 45.265 0.811  33.993 -5.457 -0.806 -1.318 H2B    780 37 
780 H3B    "H3''" H 0  1 N N N 45.387 2.854  35.377 -7.141 0.950  -1.682 H3B    780 38 
780 H4B    "H4''" H 0  1 N N N 43.415 3.602  36.662 -6.896 3.141  -0.591 H4B    780 39 
780 H5B    "H5''" H 0  1 N N N 41.321 2.285  36.551 -4.967 3.588  0.869  H5B    780 40 
780 H6B    "H6''" H 0  1 N N N 41.195 0.264  35.189 -3.277 1.841  1.252  H6B    780 41 
# 
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 
780 C1    C2     DOUB Y N 1  
780 C1    C6     SING Y N 2  
780 C1    C7     SING N N 3  
780 C2    C3     SING Y N 4  
780 C2    HC2    SING N N 5  
780 C3    C4     DOUB Y N 6  
780 C3    HC3    SING N N 7  
780 C4    C5     SING Y N 8  
780 C4    N3     SING Y N 9  
780 C5    C6     DOUB Y N 10 
780 C5    N4     SING Y N 11 
780 C6    HC6    SING N N 12 
780 C7    N1     SING N N 13 
780 C7    N2     DOUB N N 14 
780 N1    HH11   SING N N 15 
780 N1    HH12   SING N N 16 
780 N2    HH21   SING N N 17 
780 N2    HH22   SING N N 18 
780 N3    C8     SING Y N 19 
780 N3    HN3    SING N N 20 
780 N4    C8     DOUB Y N 21 
780 C8    "C1'"  SING N N 22 
780 "C1'" "C2'"  DOUB Y N 23 
780 "C1'" "C6'"  SING Y N 24 
780 "C2'" "C3'"  SING Y N 25 
780 "C2'" "HC2'" SING N N 26 
780 "C3'" "C4'"  DOUB Y N 27 
780 "C3'" "HC3'" SING N N 28 
780 "C4'" "C5'"  SING Y N 29 
780 "C4'" "HC4'" SING N N 30 
780 "C5'" "C6'"  DOUB Y N 31 
780 "C5'" C1B    SING N N 32 
780 "C6'" "O6'"  SING N N 33 
780 C1B   C2B    DOUB Y N 34 
780 C1B   C6B    SING Y N 35 
780 C2B   C3B    SING Y N 36 
780 C2B   H2B    SING N N 37 
780 C3B   C4B    DOUB Y N 38 
780 C3B   H3B    SING N N 39 
780 C4B   C5B    SING Y N 40 
780 C4B   H4B    SING N N 41 
780 C5B   C6B    DOUB Y N 42 
780 C5B   H5B    SING N N 43 
780 C6B   H6B    SING N N 44 
# 
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 
780 SMILES           ACDLabs              10.04 [O-]c4c(c1ccccc1)cccc4c3nc2cc(ccc2n3)\C(=[NH2+])N                                                                                                 
780 InChI            InChI                1.02b InChI=1/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24)/f/h25h,23H,21-22H2 
780 InChIKey         InChI                1.02b LMGQGPVCSYOMNS-JMPDCCJRCQ                                                                                                                         
780 SMILES_CANONICAL CACTVS               3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(c3[O-])c4ccccc4                                                                                               
780 SMILES           CACTVS               3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(c3[O-])c4ccccc4                                                                                               
780 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N                                                                                             
780 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N                                                                                             
# 
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 
780 "SYSTEMATIC NAME" ACDLabs              10.04 3-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}biphenyl-2-olate            
780 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-6-phenyl-phenolate 
# 
