data_KN2
# 
_chem_comp.id                                    KN2 
_chem_comp.name                                  4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-27 
_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                        242.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KN2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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 
KN2 OAC  OAC  O 0 1 N N N -35.690 -5.011 20.231 2.011  2.076  1.070  OAC  KN2 1  
KN2 CAN  CAN  C 0 1 Y N N -34.537 -5.062 19.543 2.310  0.891  0.478  CAN  KN2 2  
KN2 CAH  CAH  C 0 1 Y N N -34.676 -5.407 18.219 3.591  0.374  0.569  CAH  KN2 3  
KN2 CAL  CAL  C 0 1 Y N N -33.568 -5.479 17.422 3.895  -0.837 -0.036 CAL  KN2 4  
KN2 OAA  OAA  O 0 1 N N N -33.727 -5.824 16.103 5.153  -1.343 0.054  OAA  KN2 5  
KN2 CAD  CAD  C 0 1 Y N N -32.328 -5.202 17.969 2.917  -1.535 -0.734 CAD  KN2 6  
KN2 CAE  CAE  C 0 1 Y N N -32.173 -4.868 19.302 1.638  -1.028 -0.829 CAE  KN2 7  
KN2 CAO  CAO  C 0 1 Y N N -33.289 -4.769 20.118 1.323  0.186  -0.220 CAO  KN2 8  
KN2 CAP  CAP  C 0 1 Y N N -33.204 -4.487 21.488 -0.052 0.730  -0.315 CAP  KN2 9  
KN2 CAR  CAR  C 0 1 Y N N -32.085 -4.447 22.333 -1.296 -0.011 -0.079 CAR  KN2 10 
KN2 CAG  CAG  C 0 1 Y N N -30.694 -4.534 22.232 -1.583 -1.331 0.276  CAG  KN2 11 
KN2 CAF  CAF  C 0 1 Y N N -29.883 -4.388 23.371 -2.880 -1.729 0.424  CAF  KN2 12 
KN2 CAM  CAM  C 0 1 Y N N -30.479 -4.151 24.617 -3.924 -0.827 0.224  CAM  KN2 13 
KN2 OAB  OAB  O 0 1 N N N -29.772 -4.014 25.764 -5.210 -1.240 0.375  OAB  KN2 14 
KN2 CAI  CAI  C 0 1 Y N N -31.852 -4.080 24.727 -3.663 0.483  -0.128 CAI  KN2 15 
KN2 CAQ  CAQ  C 0 1 Y N N -32.626 -4.238 23.592 -2.345 0.905  -0.283 CAQ  KN2 16 
KN2 N1K  N1K  N 0 1 Y N N -33.936 -4.204 23.454 -1.769 2.104  -0.616 N1K  KN2 17 
KN2 N1J  N1J  N 0 1 Y N N -34.254 -4.353 22.276 -0.378 1.962  -0.620 N1J  KN2 18 
KN2 HOAC HOAC H 0 0 N N N -35.503 -4.999 21.162 2.148  2.846  0.501  HOAC KN2 19 
KN2 HAH  HAH  H 0 1 N N N -35.654 -5.619 17.812 4.354  0.913  1.110  HAH  KN2 20 
KN2 HOAA HOAA H 0 0 N N N -33.764 -5.037 15.572 5.293  -1.915 0.821  HOAA KN2 21 
KN2 HAD  HAD  H 0 1 N N N -31.454 -5.248 17.336 3.159  -2.477 -1.203 HAD  KN2 22 
KN2 HAE  HAE  H 0 1 N N N -31.188 -4.685 19.705 0.880  -1.572 -1.372 HAE  KN2 23 
KN2 HAG  HAG  H 0 1 N N N -30.238 -4.715 21.270 -0.780 -2.036 0.432  HAG  KN2 24 
KN2 HAF  HAF  H 0 1 N N N -28.809 -4.458 23.286 -3.100 -2.750 0.698  HAF  KN2 25 
KN2 HOAB HOAB H 0 0 N N N -28.844 -3.982 25.563 -5.553 -1.136 1.274  HOAB KN2 26 
KN2 HAI  HAI  H 0 1 N N N -32.316 -3.903 25.686 -4.476 1.176  -0.282 HAI  KN2 27 
KN2 HN1K HN1K H 0 0 N N N -34.583 -4.075 24.205 -2.250 2.922  -0.813 HN1K KN2 28 
# 
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 
KN2 OAC CAN  SING N N 1  
KN2 OAC HOAC SING N N 2  
KN2 CAN CAH  DOUB Y N 3  
KN2 CAN CAO  SING Y N 4  
KN2 CAH CAL  SING Y N 5  
KN2 CAH HAH  SING N N 6  
KN2 CAL OAA  SING N N 7  
KN2 CAL CAD  DOUB Y N 8  
KN2 OAA HOAA SING N N 9  
KN2 CAD CAE  SING Y N 10 
KN2 CAD HAD  SING N N 11 
KN2 CAE CAO  DOUB Y N 12 
KN2 CAE HAE  SING N N 13 
KN2 CAO CAP  SING N N 14 
KN2 CAP N1J  DOUB Y N 15 
KN2 CAP CAR  SING Y N 16 
KN2 CAR CAG  DOUB Y N 17 
KN2 CAR CAQ  SING Y N 18 
KN2 CAG CAF  SING Y N 19 
KN2 CAG HAG  SING N N 20 
KN2 CAF CAM  DOUB Y N 21 
KN2 CAF HAF  SING N N 22 
KN2 CAM CAI  SING Y N 23 
KN2 CAM OAB  SING N N 24 
KN2 OAB HOAB SING N N 25 
KN2 CAI CAQ  DOUB Y N 26 
KN2 CAI HAI  SING N N 27 
KN2 CAQ N1K  SING Y N 28 
KN2 N1K N1J  SING Y N 29 
KN2 N1K HN1K SING N N 30 
# 
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 
KN2 SMILES           ACDLabs              10.04 n2c(c1ccc(O)cc1n2)c3ccc(O)cc3O                                                                       
KN2 InChI            InChI                1.02b InChI=1/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15)/f/h14H 
KN2 InChIKey         InChI                1.02b WLDZDEMGKFWJNR-YHMJCDSICK                                                                            
KN2 SMILES_CANONICAL CACTVS               3.341 Oc1ccc(c(O)c1)c2n[nH]c3cc(O)ccc23                                                                    
KN2 SMILES           CACTVS               3.341 Oc1ccc(c(O)c1)c2n[nH]c3cc(O)ccc23                                                                    
KN2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1O)[nH]nc2c3ccc(cc3O)O                                                                      
KN2 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1O)[nH]nc2c3ccc(cc3O)O                                                                      
# 
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 
KN2 "SYSTEMATIC NAME" ACDLabs              10.04 4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol 
KN2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol 
# 
