data_BAO
# 
_chem_comp.id                                    BAO 
_chem_comp.name                                  "BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        346.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BAO 
_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        ? 
_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 
BAO C1     C1     C 0 1 Y N N 45.505 19.613 52.951 0.591  0.000  5.475  C1     BAO 1  
BAO C2     C2     C 0 1 Y N N 44.909 19.190 51.732 1.777  0.000  4.729  C2     BAO 2  
BAO C3     C3     C 0 1 Y N N 44.486 20.097 50.732 1.739  0.000  3.368  C3     BAO 3  
BAO C4     C4     C 0 1 Y N N 44.673 21.452 50.986 0.506  -0.000 2.699  C4     BAO 4  
BAO C5     C5     C 0 1 Y N N 45.234 21.916 52.132 -0.690 -0.000 3.446  C5     BAO 5  
BAO C6     C6     C 0 1 Y N N 45.655 21.021 53.118 -0.641 -0.005 4.832  C6     BAO 6  
BAO C7     C7     C 0 1 N N N 45.768 18.705 54.001 0.650  0.000  6.954  C7     BAO 7  
BAO N1     N1     N 0 1 N N N 46.603 19.040 54.959 -0.450 0.000  7.650  N1     BAO 8  
BAO N2     N2     N 0 1 N N N 45.201 17.490 54.107 1.871  0.000  7.595  N2     BAO 9  
BAO N3     N3     N 0 1 Y N N 44.348 22.470 50.183 0.164  0.000  1.400  N3     BAO 10 
BAO N4     N4     N 0 1 Y N N 45.286 23.252 52.088 -1.716 0.000  2.527  N4     BAO 11 
BAO C8     C8     C 0 1 Y N N 44.734 23.519 50.895 -1.141 0.000  1.284  C8     BAO 12 
BAO "C1'"  "C1'"  C 0 1 Y N N 43.578 27.246 45.118 0.582  -0.000 -5.468 "C1'"  BAO 13 
BAO "C2'"  "C2'"  C 0 1 Y N N 43.098 25.935 44.853 1.769  -0.000 -4.724 "C2'"  BAO 14 
BAO "C3'"  "C3'"  C 0 1 Y N N 43.124 24.923 45.845 1.734  -0.000 -3.363 "C3'"  BAO 15 
BAO "C4'"  "C4'"  C 0 1 Y N N 43.638 25.242 47.110 0.501  -0.000 -2.692 "C4'"  BAO 16 
BAO "C5'"  "C5'"  C 0 1 Y N N 44.108 26.482 47.404 -0.696 -0.000 -3.437 "C5'"  BAO 17 
BAO "C6'"  "C6'"  C 0 1 Y N N 44.089 27.494 46.432 -0.649 0.000  -4.822 "C6'"  BAO 18 
BAO "C7'"  "C7'"  C 0 1 N N N 43.435 28.289 44.164 0.639  -0.000 -6.947 "C7'"  BAO 19 
BAO "N1'"  "N1'"  N 0 1 N N N 44.190 29.392 44.297 -0.463 -0.000 -7.641 "N1'"  BAO 20 
BAO "N2'"  "N2'"  N 0 1 N N N 42.567 28.247 43.127 1.858  -0.000 -7.589 "N2'"  BAO 21 
BAO "N3'"  "N3'"  N 0 1 Y N N 43.747 24.439 48.179 0.162  0.005  -1.392 "N3'"  BAO 22 
BAO "N4'"  "N4'"  N 0 1 Y N N 44.533 26.489 48.674 -1.720 0.000  -2.516 "N4'"  BAO 23 
BAO "C8'"  "C8'"  C 0 1 Y N N 44.284 25.248 49.084 -1.143 -0.000 -1.274 "C8'"  BAO 24 
BAO C9     C9     C 0 1 N N N 44.546 24.856 50.432 -1.880 0.000  0.005  C9     BAO 25 
BAO O9     O9     O 0 1 N N N 44.437 25.741 51.300 -3.096 0.000  0.006  O9     BAO 26 
BAO H2     H2     H 0 1 N N N 44.768 18.110 51.554 2.729  0.000  5.238  H2     BAO 27 
BAO H3     H3     H 0 1 N N N 44.026 19.759 49.787 2.660  0.000  2.803  H3     BAO 28 
BAO H6     H6     H 0 1 N N N 46.109 21.429 54.036 -1.555 -0.011 5.408  H6     BAO 29 
BAO HN1    HN1    H 0 1 N N N 47.152 18.608 54.215 -1.309 0.000  7.200  HN1    BAO 30 
BAO HN21   1HN2   H 0 0 N N N 45.390 16.834 54.865 1.910  0.001  8.564  HN21   BAO 31 
BAO HN22   2HN2   H 0 0 N N N 45.384 16.997 53.233 2.691  -0.003 7.076  HN22   BAO 32 
BAO HN4    HN4    H 0 1 N N N 45.652 23.900 52.784 -2.666 -0.000 2.723  HN4    BAO 33 
BAO "H2'"  "H2'"  H 0 1 N N N 42.695 25.697 43.853 2.721  -0.000 -5.234 "H2'"  BAO 34 
BAO "H3'"  "H3'"  H 0 1 N N N 42.751 23.906 45.636 2.655  -0.000 -2.799 "H3'"  BAO 35 
BAO "H6'"  "H6'"  H 0 1 N N N 44.478 28.490 46.702 -1.564 -0.000 -5.397 "H6'"  BAO 36 
BAO "H1'"  "H1'"  H 0 1 N N N 45.202 29.314 44.196 -0.425 -0.001 -8.611 "H1'"  BAO 37 
BAO "H2'1" "1H2'" H 0 0 N N N 42.464 28.995 42.442 1.896  -0.001 -8.559 "H2'1" BAO 38 
BAO "H2'2" "2H2'" H 0 0 N N N 41.641 28.067 43.516 2.679  -0.000 -7.072 "H2'2" BAO 39 
BAO "HN4'" "'HN4" H 0 0 N N N 44.947 27.256 49.202 -2.670 0.000  -2.710 "HN4'" BAO 40 
# 
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 
BAO C1    C2     SING Y N 1  
BAO C1    C6     DOUB Y N 2  
BAO C1    C7     SING N N 3  
BAO C2    C3     DOUB Y N 4  
BAO C2    H2     SING N N 5  
BAO C3    C4     SING Y N 6  
BAO C3    H3     SING N N 7  
BAO C4    C5     DOUB Y N 8  
BAO C4    N3     SING Y N 9  
BAO C5    C6     SING Y N 10 
BAO C5    N4     SING Y N 11 
BAO C6    H6     SING N N 12 
BAO C7    N1     DOUB N N 13 
BAO C7    N2     SING N N 14 
BAO N1    HN1    SING N N 15 
BAO N2    HN21   SING N N 16 
BAO N2    HN22   SING N N 17 
BAO N3    C8     DOUB Y N 18 
BAO N4    C8     SING Y N 19 
BAO N4    HN4    SING N N 20 
BAO C8    C9     SING N N 21 
BAO "C1'" "C2'"  SING Y N 22 
BAO "C1'" "C6'"  DOUB Y N 23 
BAO "C1'" "C7'"  SING N N 24 
BAO "C2'" "C3'"  DOUB Y N 25 
BAO "C2'" "H2'"  SING N N 26 
BAO "C3'" "C4'"  SING Y N 27 
BAO "C3'" "H3'"  SING N N 28 
BAO "C4'" "C5'"  DOUB Y N 29 
BAO "C4'" "N3'"  SING Y N 30 
BAO "C5'" "C6'"  SING Y N 31 
BAO "C5'" "N4'"  SING Y N 32 
BAO "C6'" "H6'"  SING N N 33 
BAO "C7'" "N1'"  DOUB N N 34 
BAO "C7'" "N2'"  SING N N 35 
BAO "N1'" "H1'"  SING N N 36 
BAO "N2'" "H2'1" SING N N 37 
BAO "N2'" "H2'2" SING N N 38 
BAO "N3'" "C8'"  DOUB Y N 39 
BAO "N4'" "C8'"  SING Y N 40 
BAO "N4'" "HN4'" SING N N 41 
BAO "C8'" C9     SING N N 42 
BAO C9    O9     DOUB N N 43 
# 
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 
BAO SMILES           ACDLabs              10.04 "O=C(c2nc1ccc(cc1n2)C(=[N@H])N)c3nc4ccc(C(=[N@H])N)cc4n3"                                                                                         
BAO SMILES_CANONICAL CACTVS               3.341 "NC(=N)c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=N"                                                                                           
BAO SMILES           CACTVS               3.341 "NC(=N)c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=N"                                                                                           
BAO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1C(=N)N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=N)N"                                                                                         
BAO SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1C(=N)N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=N)N"                                                                                         
BAO InChI            InChI                1.03  "InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)" 
BAO InChIKey         InChI                1.03  VVVXDHROXQUONB-UHFFFAOYSA-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 
BAO "SYSTEMATIC NAME" ACDLabs              10.04 "2,2'-carbonylbis(1H-benzimidazole-6-carboximidamide)"                                  
BAO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)carbonyl]-3H-benzimidazole-5-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BAO "Create component"  1999-07-08 RCSB 
BAO "Modify descriptor" 2011-06-04 RCSB 
# 
