data_6NH
# 
_chem_comp.id                                    6NH 
_chem_comp.name                                  2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        318.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6NH 
_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        2FLB 
_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 
6NH C1    C1     C 0 1 Y N N 12.714 8.912  47.516 4.856  -0.391 -0.041 C1    6NH 1  
6NH C2    C2     C 0 1 Y N N 12.467 7.545  47.233 5.042  0.993  0.051  C2    6NH 2  
6NH C3    C3     C 0 1 Y N N 11.619 6.828  48.077 3.968  1.834  0.112  C3    6NH 3  
6NH C4    C4     C 0 1 Y N N 11.066 7.515  49.153 2.677  1.320  0.082  C4    6NH 4  
6NH C5    C5     C 0 1 Y N N 11.295 8.841  49.425 2.471  -0.069 -0.011 C5    6NH 5  
6NH C6    C6     C 0 1 Y N N 12.136 9.593  48.598 3.573  -0.924 -0.078 C6    6NH 6  
6NH C7    C7     C 0 1 N N N 13.607 9.599  46.682 6.030  -1.290 -0.106 C7    6NH 7  
6NH N1    N1     N 0 1 N N N 13.767 10.904 46.837 7.303  -0.765 -0.076 N1    6NH 8  
6NH N2    N2     N 0 1 N N N 14.356 8.966  45.747 5.859  -2.579 -0.193 N2    6NH 9  
6NH N3    N3     N 0 1 Y N N 10.278 6.986  50.059 1.422  1.893  0.126  N3    6NH 10 
6NH N4    N4     N 0 1 Y N N 10.650 9.214  50.538 1.131  -0.276 -0.020 N4    6NH 11 
6NH C8    C8     C 0 1 Y N N 10.059 8.047  50.857 0.508  0.875  0.061  C8    6NH 12 
6NH "C5'" "C5'"  C 0 1 Y N N 9.298  7.866  52.040 -0.959 1.047  0.079  "C5'" 6NH 13 
6NH "C4'" "C4'"  C 0 1 Y N N 8.810  6.626  52.432 -1.914 0.012  0.007  "C4'" 6NH 14 
6NH "O4'" "O4'"  O 0 1 N N N 8.950  5.475  51.681 -1.649 -1.319 -0.086 "O4'" 6NH 15 
6NH "C3'" "C3'"  C 0 1 Y N N 8.190  6.873  53.667 -3.154 0.586  0.056  "C3'" 6NH 16 
6NH "N2'" "N2'"  N 0 1 Y N N 8.244  8.167  54.010 -2.977 1.939  0.147  "N2'" 6NH 17 
6NH "N1'" "N1'"  N 0 1 Y N N 8.958  8.805  52.924 -1.601 2.197  0.159  "N1'" 6NH 18 
6NH C1B   "C1''" C 0 1 Y N N 7.483  5.866  54.364 -4.449 -0.126 0.013  C1B   6NH 19 
6NH C2B   "C2''" C 0 1 Y N N 6.772  4.893  53.654 -5.478 0.340  -0.807 C2B   6NH 20 
6NH C3B   "C3''" C 0 1 Y N N 6.067  3.920  54.356 -6.684 -0.329 -0.843 C3B   6NH 21 
6NH C4B   "C4''" C 0 1 Y N N 6.073  3.911  55.742 -6.874 -1.459 -0.068 C4B   6NH 22 
6NH C5B   "C5''" C 0 1 Y N N 6.785  4.885  56.447 -5.858 -1.926 0.747  C5B   6NH 23 
6NH C6B   "C6''" C 0 1 Y N N 7.505  5.881  55.758 -4.646 -1.270 0.788  C6B   6NH 24 
6NH H2    H2     H 0 1 N N N 12.927 7.068  46.380 6.043  1.399  0.075  H2    6NH 25 
6NH H3    H3     H 0 1 N N N 11.401 5.785  47.903 4.122  2.900  0.184  H3    6NH 26 
6NH H6    H6     H 0 1 N N N 12.330 10.639 48.782 3.429  -1.991 -0.155 H6    6NH 27 
6NH HN11  1HN1   H 0 0 N N N 13.295 11.466 47.516 7.430  0.195  -0.011 HN11  6NH 28 
6NH HN12  2HN1   H 0 0 N N N 14.432 11.243 46.171 8.072  -1.354 -0.114 HN12  6NH 29 
6NH HN2   HN2    H 0 1 N N N 14.145 7.988  45.753 6.628  -3.169 -0.235 HN2   6NH 30 
6NH HN3   HN3    H 0 1 N N N 9.934  6.050  50.136 1.224  2.840  0.191  HN3   6NH 31 
6NH "H4'" "H4'"  H 0 1 N N N 8.982  5.700  50.759 -1.601 -1.529 -1.029 "H4'" 6NH 32 
6NH "H2'" "H2'"  H 0 1 N N N 7.873  8.597  54.833 -3.682 2.604  0.194  "H2'" 6NH 33 
6NH H2B   "H2''" H 0 1 N N N 6.770  4.897  52.574 -5.331 1.223  -1.412 H2B   6NH 34 
6NH H3B   "H3''" H 0 1 N N N 5.511  3.167  53.817 -7.481 0.031  -1.476 H3B   6NH 35 
6NH H4B   "H4''" H 0 1 N N N 5.526  3.150  56.278 -7.821 -1.979 -0.099 H4B   6NH 36 
6NH H5B   "H5''" H 0 1 N N N 6.783  4.874  57.527 -6.014 -2.809 1.349  H5B   6NH 37 
6NH H6B   "H6''" H 0 1 N N N 8.059  6.636  56.295 -3.853 -1.635 1.424  H6B   6NH 38 
# 
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 
6NH C1    C2    DOUB Y N 1  
6NH C1    C6    SING Y N 2  
6NH C1    C7    SING N N 3  
6NH C2    C3    SING Y N 4  
6NH C2    H2    SING N N 5  
6NH C3    C4    DOUB Y N 6  
6NH C3    H3    SING N N 7  
6NH C4    C5    SING Y N 8  
6NH C4    N3    SING Y N 9  
6NH C5    C6    DOUB Y N 10 
6NH C5    N4    SING Y N 11 
6NH C6    H6    SING N N 12 
6NH C7    N1    SING N N 13 
6NH C7    N2    DOUB N E 14 
6NH N1    HN11  SING N N 15 
6NH N1    HN12  SING N N 16 
6NH N2    HN2   SING N N 17 
6NH N3    C8    SING Y N 18 
6NH N3    HN3   SING N N 19 
6NH N4    C8    DOUB Y N 20 
6NH C8    "C5'" SING N N 21 
6NH "C5'" "C4'" SING Y N 22 
6NH "C5'" "N1'" DOUB Y N 23 
6NH "C4'" "O4'" SING N N 24 
6NH "C4'" "C3'" DOUB Y N 25 
6NH "O4'" "H4'" SING N N 26 
6NH "C3'" "N2'" SING Y N 27 
6NH "C3'" C1B   SING N N 28 
6NH "N2'" "N1'" SING Y N 29 
6NH "N2'" "H2'" SING N N 30 
6NH C1B   C2B   DOUB Y N 31 
6NH C1B   C6B   SING Y N 32 
6NH C2B   C3B   SING Y N 33 
6NH C2B   H2B   SING N N 34 
6NH C3B   C4B   DOUB Y N 35 
6NH C3B   H3B   SING N N 36 
6NH C4B   C5B   SING Y N 37 
6NH C4B   H4B   SING N N 38 
6NH C5B   C6B   DOUB Y N 39 
6NH C5B   H5B   SING N N 40 
6NH C6B   H6B   SING N N 41 
# 
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 
6NH SMILES           ACDLabs              10.04 [N@H]=C(N)c1ccc2nc(nc2c1)c4nnc(c3ccccc3)c4O                                                                                                                  
6NH InChI            InChI                1.02b InChI=1/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)/f/h18,20,22H,19H2/b18-16+ 
6NH InChIKey         InChI                1.02b CKSIVONWCYACAP-DKKXBRNZDL                                                                                                                                    
6NH SMILES_CANONICAL CACTVS               3.341 NC(=N)c1ccc2[nH]c(nc2c1)c3n[nH]c(c3O)c4ccccc4                                                                                                                
6NH SMILES           CACTVS               3.341 NC(=N)c1ccc2[nH]c(nc2c1)c3n[nH]c(c3O)c4ccccc4                                                                                                                
6NH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\c1ccc2c(c1)nc([nH]2)c3c(c([nH]n3)c4ccccc4)O)/N                                                                                                      
6NH SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc2c(c1)nc([nH]2)c3c(c([nH]n3)c4ccccc4)O)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 
6NH "SYSTEMATIC NAME" ACDLabs              10.04 2-(4-hydroxy-5-phenyl-1H-pyrazol-3-yl)-1H-benzimidazole-5-carboximidamide 
6NH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(4-hydroxy-5-phenyl-1H-pyrazol-3-yl)-1H-benzimidazole-5-carboximidamide 
# 
