data_BOZ
# 
_chem_comp.id                                    BOZ 
_chem_comp.name                                  "BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 N8 O Zn" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        415.787 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BOZ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XUJ 
_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 
BOZ C1     C1     C  0 1 Y N N 45.338 19.667 52.874 -5.749 0.857  0.158  C1     BOZ 1  
BOZ C2     C2     C  0 1 Y N N 44.787 19.230 51.616 -5.017 2.031  0.278  C2     BOZ 2  
BOZ C3     C3     C  0 1 Y N N 44.339 20.123 50.603 -3.654 2.002  0.321  C3     BOZ 3  
BOZ C4     C4     C  0 1 Y N N 44.450 21.503 50.898 -2.979 0.776  0.245  C4     BOZ 4  
BOZ C5     C5     C  0 1 Y N N 44.966 21.962 52.089 -3.723 -0.416 0.123  C5     BOZ 5  
BOZ C6     C6     C  0 1 Y N N 45.416 21.076 53.081 -5.111 -0.362 0.087  C6     BOZ 6  
BOZ C7     C7     C  0 1 N N N 45.697 18.749 53.897 -7.254 0.916  0.113  C7     BOZ 7  
BOZ N1     N1     N  0 1 N N N 46.516 19.096 54.891 -7.764 -0.204 -0.690 N1     BOZ 8  
BOZ N2     N2     N  0 1 N N N 45.206 17.512 53.921 -7.676 2.185  -0.494 N2     BOZ 9  
BOZ N3     N3     N  0 1 Y N N 44.102 22.537 50.122 -1.679 0.435  0.260  N3     BOZ 10 
BOZ N4     N4     N  0 1 Y N N 44.963 23.297 52.085 -2.804 -1.439 0.071  N4     BOZ 11 
BOZ C8     C8     C  0 1 Y N N 44.427 23.572 50.879 -1.561 -0.867 0.159  C8     BOZ 12 
BOZ "C1'"  "C1'"  C  0 1 Y N N 43.376 27.438 45.144 4.584  1.897  0.157  "C1'"  BOZ 13 
BOZ "C2'"  "C2'"  C  0 1 Y N N 43.166 26.072 44.799 5.234  0.678  0.012  "C2'"  BOZ 14 
BOZ "C3'"  "C3'"  C  0 1 Y N N 43.267 25.027 45.752 4.527  -0.487 -0.049 "C3'"  BOZ 15 
BOZ "C4'"  "C4'"  C  0 1 Y N N 43.591 25.361 47.058 3.128  -0.459 0.037  "C4'"  BOZ 16 
BOZ "C5'"  "C5'"  C  0 1 Y N N 43.805 26.646 47.440 2.469  0.779  0.185  "C5'"  BOZ 17 
BOZ "C6'"  "C6'"  C  0 1 Y N N 43.696 27.694 46.511 3.210  1.952  0.243  "C6'"  BOZ 18 
BOZ "C7'"  "C7'"  C  0 1 N N N 43.345 28.460 44.148 5.388  3.170  0.220  "C7'"  BOZ 19 
BOZ "N1'"  "N1'"  N  0 1 N N N 44.062 29.592 44.245 6.620  3.010  -0.564 "N1'"  BOZ 20 
BOZ "N2'"  "N2'"  N  0 1 N N N 42.602 28.371 43.036 4.596  4.278  -0.333 "N2'"  BOZ 21 
BOZ "N3'"  "N3'"  N  0 1 Y N N 43.732 24.532 48.102 2.182  -1.414 0.016  "N3'"  BOZ 22 
BOZ "N4'"  "N4'"  N  0 1 Y N N 44.093 26.642 48.745 1.124  0.493  0.240  "N4'"  BOZ 23 
BOZ "C8'"  "C8'"  C  0 1 Y N N 44.026 25.356 49.095 0.997  -0.867 0.129  "C8'"  BOZ 24 
BOZ C9     C9     C  0 1 N N N 44.243 24.924 50.446 -0.282 -1.605 0.141  C9     BOZ 25 
BOZ O9     O9     O  0 1 N N N 44.426 25.802 51.311 -0.283 -2.821 0.136  O9     BOZ 26 
BOZ ZN     ZN     ZN 2 0 N N N 43.314 22.673 48.263 2.495  -3.169 -0.147 ZN     BOZ 27 
BOZ H2     H2     H  0 1 N N N 44.710 18.168 51.433 -5.533 2.978  0.337  H2     BOZ 28 
BOZ H3     H3     H  0 1 N N N 43.938 19.769 49.665 -3.095 2.922  0.414  H3     BOZ 29 
BOZ H6     H6     H  0 1 N N N 45.823 21.463 54.004 -5.686 -1.272 -0.001 H6     BOZ 30 
BOZ H7     H7     H  0 1 N N N 45.865 19.260 52.938 -7.651 0.847  1.125  H7     BOZ 31 
BOZ HN11   1HN1   H  0 0 N N N 47.448 19.183 54.540 -7.373 -0.100 -1.614 HN11   BOZ 32 
BOZ HN12   2HN1   H  0 0 N N N 46.222 19.971 55.275 -7.367 -1.045 -0.300 HN12   BOZ 33 
BOZ HN21   1HN2   H  0 0 N N N 45.083 17.184 52.985 -7.377 2.160  -1.457 HN21   BOZ 34 
BOZ HN22   2HN2   H  0 0 N N N 45.842 16.910 54.404 -8.685 2.181  -0.504 HN22   BOZ 35 
BOZ HN4    HN4    H  0 1 N N N 45.277 23.929 52.793 -2.999 -2.385 -0.012 HN4    BOZ 36 
BOZ "H2'"  "H2'"  H  0 1 N N N 42.922 25.824 43.777 6.312  0.652  -0.055 "H2'"  BOZ 37 
BOZ "H3'"  "H3'"  H  0 1 N N N 43.096 23.999 45.468 5.043  -1.428 -0.162 "H3'"  BOZ 38 
BOZ "H6'"  "H6'"  H  0 1 N N N 43.857 28.711 46.837 2.711  2.904  0.355  "H6'"  BOZ 39 
BOZ "H7'"  "H7'"  H  0 1 N N N 43.331 27.679 44.922 5.642  3.389  1.257  "H7'"  BOZ 40 
BOZ "H1'1" "1H1'" H  0 0 N N N 44.240 29.793 45.208 6.337  2.811  -1.512 "H1'1" BOZ 41 
BOZ "H1'2" "2H1'" H  0 0 N N N 44.930 29.479 43.762 7.073  3.912  -0.580 "H1'2" BOZ 42 
BOZ "H2'1" "1H2'" H  0 0 N N N 41.633 28.349 43.283 3.817  4.418  0.292  "H2'1" BOZ 43 
BOZ "H2'2" "2H2'" H  0 0 N N N 42.779 29.164 42.453 5.171  5.104  -0.271 "H2'2" BOZ 44 
BOZ "HN4'" "'HN4" H  0 0 N N N 44.310 27.425 49.327 0.402  1.134  0.339  "HN4'" BOZ 45 
# 
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 
BOZ C1    C2     SING Y N 1  
BOZ C1    C6     DOUB Y N 2  
BOZ C1    C7     SING N N 3  
BOZ C2    C3     DOUB Y N 4  
BOZ C2    H2     SING N N 5  
BOZ C3    C4     SING Y N 6  
BOZ C3    H3     SING N N 7  
BOZ C4    C5     DOUB Y N 8  
BOZ C4    N3     SING Y N 9  
BOZ C5    C6     SING Y N 10 
BOZ C5    N4     SING Y N 11 
BOZ C6    H6     SING N N 12 
BOZ C7    N1     SING N N 13 
BOZ C7    N2     SING N N 14 
BOZ C7    H7     SING N N 15 
BOZ N1    HN11   SING N N 16 
BOZ N1    HN12   SING N N 17 
BOZ N2    HN21   SING N N 18 
BOZ N2    HN22   SING N N 19 
BOZ N3    C8     DOUB Y N 20 
BOZ N4    C8     SING Y N 21 
BOZ N4    HN4    SING N N 22 
BOZ C8    C9     SING N N 23 
BOZ "C1'" "C2'"  SING Y N 24 
BOZ "C1'" "C6'"  DOUB Y N 25 
BOZ "C1'" "C7'"  SING N N 26 
BOZ "C2'" "C3'"  DOUB Y N 27 
BOZ "C2'" "H2'"  SING N N 28 
BOZ "C3'" "C4'"  SING Y N 29 
BOZ "C3'" "H3'"  SING N N 30 
BOZ "C4'" "C5'"  DOUB Y N 31 
BOZ "C4'" "N3'"  SING Y N 32 
BOZ "C5'" "C6'"  SING Y N 33 
BOZ "C5'" "N4'"  SING Y N 34 
BOZ "C6'" "H6'"  SING N N 35 
BOZ "C7'" "N1'"  SING N N 36 
BOZ "C7'" "N2'"  SING N N 37 
BOZ "C7'" "H7'"  SING N N 38 
BOZ "N1'" "H1'1" SING N N 39 
BOZ "N1'" "H1'2" SING N N 40 
BOZ "N2'" "H2'1" SING N N 41 
BOZ "N2'" "H2'2" SING N N 42 
BOZ "N3'" "C8'"  DOUB Y N 43 
BOZ "N3'" ZN     SING N N 44 
BOZ "N4'" "C8'"  SING Y N 45 
BOZ "N4'" "HN4'" SING N N 46 
BOZ "C8'" C9     SING N N 47 
BOZ C9    O9     DOUB N N 48 
BOZ ZN    N3     SING N N 49 
# 
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 
BOZ InChI            InChI                1.02b 
;InChI=1/C17H18N8O.Zn/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;/h1-6,14-15H,18-21H2,(H,22,24)(H,23,25);/q;+2/f/h24-25H;/rC17H18N8OZn/c18-14(19)7-1-3-11-9(5-7)22-16-13(26)17-23-10-6-8(15(20)21)2-4-12(10)25(17)27-24(11)16/h1-6,14-15,22-23H,18-21H2/q+2
;
BOZ InChIKey         InChI                1.02b ZZTKUHCUDLEGEN-QJNIXMHLCD 
BOZ SMILES_CANONICAL CACTVS               3.341 [Zn++]|1|n2c([nH]c3cc(ccc23)C(N)N)C(=O)c4[nH]c5cc(ccc5n|14)C(N)N 
BOZ SMILES           CACTVS               3.341 [Zn++]|1|n2c([nH]c3cc(ccc23)C(N)N)C(=O)c4[nH]c5cc(ccc5n|14)C(N)N 
BOZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1C(N)N)NC3=[N]2[Zn+2][N]4=C(C3=O)Nc5c4ccc(c5)C(N)N 
BOZ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1C(N)N)NC3=[N]2[Zn+2][N]4=C(C3=O)Nc5c4ccc(c5)C(N)N 
# 
_pdbx_chem_comp_identifier.comp_id           BOZ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           OpenEye/Lexichem 
_pdbx_chem_comp_identifier.program_version   1.4 
_pdbx_chem_comp_identifier.identifier        [5-(diaminomethyl)-2-[[6-(diaminomethyl)-1H-benzoimidazol-2-yl]carbonyl]-3H-benzoimidazol-1-yl]zinc 
# 
