data_BAI
# 
_chem_comp.id                                    BAI 
_chem_comp.name                                  (5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         HEMI-BABIM 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-02 
_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                        290.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BAI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
BAI C1     C1     C 0 1 Y N N 45.574 19.374 53.239 2.008  -0.479 0.605  C1     BAI 1  
BAI C2     C2     C 0 1 Y N N 45.104 19.154 51.887 0.638  -0.311 0.823  C2     BAI 2  
BAI C3     C3     C 0 1 Y N N 44.780 20.221 51.026 0.072  -0.534 2.083  C3     BAI 3  
BAI C4     C4     C 0 1 Y N N 44.937 21.485 51.550 0.940  -0.931 3.100  C4     BAI 4  
BAI C5     C5     C 0 1 Y N N 45.369 21.726 52.801 2.308  -1.107 2.913  C5     BAI 5  
BAI C6     C6     C 0 1 Y N N 45.701 20.722 53.685 2.860  -0.878 1.642  C6     BAI 6  
BAI C7     C7     C 0 1 N N N 45.896 18.319 54.100 2.556  -0.236 -0.712 C7     BAI 7  
BAI C8     C8     C 0 1 Y N N 45.034 23.553 51.932 1.945  -1.563 4.967  C8     BAI 8  
BAI C9     C9     C 0 1 N N N 44.946 25.101 51.713 2.068  -1.938 6.388  C9     BAI 9  
BAI N1     N1     N 0 1 N N N 46.663 18.556 55.120 2.015  0.660  -1.556 N1     BAI 10 
BAI N2     N2     N 0 1 N N N 45.434 17.119 53.851 3.585  -0.874 -1.115 N2     BAI 11 
BAI N3     N3     N 0 1 Y N N 44.731 22.649 51.025 0.736  -1.230 4.423  N3     BAI 12 
BAI N4     N4     N 0 1 Y N N 45.446 23.017 53.080 2.915  -1.500 4.084  N4     BAI 13 
BAI "C1'"  "C1'"  C 0 1 Y N N 39.358 26.873 51.496 3.550  2.564  10.011 "C1'"  BAI 14 
BAI "C2'"  "C2'"  C 0 1 Y N N 39.597 26.988 50.097 2.166  2.703  10.145 "C2'"  BAI 15 
BAI "C3'"  "C3'"  C 0 1 Y N N 40.861 26.678 49.563 1.283  1.854  9.470  "C3'"  BAI 16 
BAI "C4'"  "C4'"  C 0 1 Y N N 41.810 26.269 50.479 1.852  0.868  8.663  "C4'"  BAI 17 
BAI "C5'"  "C5'"  C 0 1 Y N N 41.583 26.162 51.799 3.226  0.704  8.510  "C5'"  BAI 18 
BAI "C6'"  "C6'"  C 0 1 Y N N 40.371 26.452 52.378 4.099  1.567  9.195  "C6'"  BAI 19 
BAI "C8'"  "C8'"  C 0 1 Y N N 43.511 25.605 51.487 2.336  -0.771 7.328  "C8'"  BAI 20 
BAI "N3'"  "N3'"  N 0 1 Y N N 43.036 25.919 50.311 1.302  -0.112 7.878  "N3'"  BAI 21 
BAI "N4'"  "N4'"  N 0 1 Y N N 42.634 25.746 52.465 3.502  -0.341 7.659  "N4'"  BAI 22 
BAI H2     H2     H 0 1 N N N 44.999 18.141 51.528 -0.009 -0.000 0.006  H2     BAI 23 
BAI H3     H3     H 0 1 N N N 44.430 20.058 50.017 -0.991 -0.403 2.255  H3     BAI 24 
BAI H6     H6     H 0 1 N N N 46.046 20.949 54.683 3.924  -1.011 1.470  H6     BAI 25 
BAI H91    1H9    H 0 1 N N N 45.522 25.336 50.806 2.869  -2.692 6.539  H91    BAI 26 
BAI H92    2H9    H 0 1 N N N 45.347 25.598 52.609 1.160  -2.467 6.746  H92    BAI 27 
BAI HH11   1HH1   H 0 0 N N N 47.053 19.448 55.350 1.207  1.205  -1.276 HH11   BAI 28 
BAI HH12   2HH1   H 0 0 N N N 46.806 17.715 55.642 2.400  0.830  -2.479 HH12   BAI 29 
BAI HH21   1HH2   H 0 0 N N N 46.200 16.490 53.718 3.897  -0.631 -2.065 HH21   BAI 30 
BAI HN3    HN3    H 0 1 N N N 44.401 22.829 50.098 -0.152 -1.206 4.908  HN3    BAI 31 
BAI "H1'"  "H1'"  H 0 1 N N N 38.381 27.113 51.888 4.211  3.239  10.548 "H1'"  BAI 32 
BAI "H2'"  "H2'"  H 0 1 N N N 38.803 27.315 49.442 1.768  3.486  10.785 "H2'"  BAI 33 
BAI "H3'"  "H3'"  H 0 1 N N N 41.075 26.755 48.507 0.209  1.960  9.572  "H3'"  BAI 34 
BAI "H6'"  "H6'"  H 0 1 N N N 40.206 26.363 53.442 5.175  1.466  9.097  "H6'"  BAI 35 
BAI "HN3'" "'HN3" H 0 0 N N N 43.532 25.892 49.443 0.314  -0.287 7.751  "HN3'" BAI 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 
BAI C1    C2     SING Y N 1  
BAI C1    C6     DOUB Y N 2  
BAI C1    C7     SING N N 3  
BAI C2    C3     DOUB Y N 4  
BAI C2    H2     SING N N 5  
BAI C3    C4     SING Y N 6  
BAI C3    H3     SING N N 7  
BAI C4    C5     DOUB Y N 8  
BAI C4    N3     SING Y N 9  
BAI C5    C6     SING Y N 10 
BAI C5    N4     SING Y N 11 
BAI C6    H6     SING N N 12 
BAI C7    N1     SING N N 13 
BAI C7    N2     DOUB N E 14 
BAI C8    C9     SING N N 15 
BAI C8    N3     SING Y N 16 
BAI C8    N4     DOUB Y N 17 
BAI C9    "C8'"  SING N N 18 
BAI C9    H91    SING N N 19 
BAI C9    H92    SING N N 20 
BAI N1    HH11   SING N N 21 
BAI N1    HH12   SING N N 22 
BAI N2    HH21   SING N N 23 
BAI N3    HN3    SING N N 24 
BAI "C1'" "C2'"  SING Y N 25 
BAI "C1'" "C6'"  DOUB Y N 26 
BAI "C1'" "H1'"  SING N N 27 
BAI "C2'" "C3'"  DOUB Y N 28 
BAI "C2'" "H2'"  SING N N 29 
BAI "C3'" "C4'"  SING Y N 30 
BAI "C3'" "H3'"  SING N N 31 
BAI "C4'" "C5'"  DOUB Y N 32 
BAI "C4'" "N3'"  SING Y N 33 
BAI "C5'" "C6'"  SING Y N 34 
BAI "C5'" "N4'"  SING Y N 35 
BAI "C6'" "H6'"  SING N N 36 
BAI "C8'" "N3'"  SING Y N 37 
BAI "C8'" "N4'"  DOUB Y N 38 
BAI "N3'" "HN3'" SING N N 39 
# 
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 
BAI SMILES           ACDLabs              10.04 [N@H]=C(c4ccc1c(nc(n1)Cc2nc3ccccc3n2)c4)N                                                                                                      
BAI InChI            InChI                1.02b InChI=1/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)/f/h17,19,21H,18H2 
BAI InChIKey         InChI                1.02b KKJYVDXDZURHMA-VHDXOIRHCN                                                                                                                      
BAI SMILES_CANONICAL CACTVS               3.341 NC(=N)c1ccc2[nH]c(Cc3[nH]c4ccccc4n3)nc2c1                                                                                                      
BAI SMILES           CACTVS               3.341 NC(=N)c1ccc2[nH]c(Cc3[nH]c4ccccc4n3)nc2c1                                                                                                      
BAI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)[nH]c(n2)Cc3[nH]c4ccc(cc4n3)C(=N)N                                                                                                  
BAI SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)[nH]c(n2)Cc3[nH]c4ccc(cc4n3)C(=N)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 
BAI "SYSTEMATIC NAME" ACDLabs              10.04 2-(1H-benzimidazol-2-ylmethyl)-1H-benzimidazole-5-carboximidamide 
BAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(1H-benzimidazol-2-ylmethyl)-1H-benzimidazole-5-carboximidamide 
# 
