data_HK3
# 
_chem_comp.id                                    HK3 
_chem_comp.name                                  "4'-(6,7-dimethoxyindeno[1,2-c]pyrazol-3-yl)biphenyl-4-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H18 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-02 
_chem_comp.pdbx_modified_date                    2012-08-17 
_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                        382.411 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HK3 
_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        4FSQ 
_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 
HK3 O1   O1   O 0 1 N N N 6.768  -4.549 14.653 -9.325 1.312  -0.018 O1   HK3 1  
HK3 C1   C1   C 0 1 Y N N 8.033  -4.390 14.175 -8.021 0.932  -0.014 C1   HK3 2  
HK3 C6   C6   C 0 1 Y N N 8.516  -3.118 13.915 -7.692 -0.418 -0.012 C6   HK3 3  
HK3 C5   C5   C 0 1 Y N N 9.774  -2.958 13.363 -6.370 -0.808 -0.009 C5   HK3 4  
HK3 C4   C4   C 0 1 Y N N 10.594 -4.056 13.074 -5.361 0.156  -0.008 C4   HK3 5  
HK3 C3   C3   C 0 1 Y N N 10.105 -5.323 13.399 -5.694 1.511  -0.010 C3   HK3 6  
HK3 C2   C2   C 0 1 Y N N 8.834  -5.495 13.923 -7.018 1.893  -0.019 C2   HK3 7  
HK3 C7   C7   C 0 1 Y N N 11.796 -3.901 12.210 -3.939 -0.259 -0.004 C7   HK3 8  
HK3 C12  C12  C 0 1 Y N N 12.717 -4.934 12.051 -2.931 0.707  -0.003 C12  HK3 9  
HK3 C11  C11  C 0 1 Y N N 13.850 -4.771 11.272 -1.619 0.327  0.001  C11  HK3 10 
HK3 C10  C10  C 0 1 Y N N 14.073 -3.580 10.586 -1.286 -1.033 0.004  C10  HK3 11 
HK3 C9   C9   C 0 1 Y N N 13.109 -2.584 10.661 -2.298 -2.000 0.004  C9   HK3 12 
HK3 C8   C8   C 0 1 Y N N 11.998 -2.740 11.466 -3.608 -1.616 0.005  C8   HK3 13 
HK3 C13  C13  C 0 1 N N N 15.377 -3.306 9.952  0.129  -1.445 0.003  C13  HK3 14 
HK3 C15  C15  C 0 1 N N N 16.580 -3.975 10.026 1.311  -0.573 0.003  C15  HK3 15 
HK3 C16  C16  C 0 1 N N N 17.326 -5.100 10.621 1.808  0.724  0.005  C16  HK3 16 
HK3 C17  C17  C 0 1 N N N 18.747 -4.826 10.217 3.221  0.695  0.003  C17  HK3 17 
HK3 C24  C24  C 0 1 N N N 18.789 -3.743 9.345  3.635  -0.660 0.001  C24  HK3 18 
HK3 C14  C14  C 0 1 N N N 17.477 -3.181 9.217  2.404  -1.484 0.001  C14  HK3 19 
HK3 N2   N2   N 0 1 N N N 16.845 -2.131 8.687  1.890  -2.695 -0.000 N2   HK3 20 
HK3 N1   N1   N 0 1 N N N 15.565 -2.232 9.155  0.608  -2.689 0.006  N1   HK3 21 
HK3 C23  C23  C 0 1 N N N 19.982 -3.362 8.732  4.982  -0.970 -0.001 C23  HK3 22 
HK3 C21  C21  C 0 1 N N N 21.136 -4.095 8.978  5.932  0.051  -0.001 C21  HK3 23 
HK3 O3   O3   O 0 1 N N N 22.350 -3.860 8.385  7.253  -0.257 -0.003 O3   HK3 24 
HK3 C22  C22  C 0 1 N N N 22.502 -2.677 7.591  7.596  -1.644 -0.005 C22  HK3 25 
HK3 C19  C19  C 0 1 N N N 21.097 -5.195 9.872  5.530  1.387  0.001  C19  HK3 26 
HK3 C18  C18  C 0 1 N N N 19.909 -5.530 10.504 4.188  1.713  0.004  C18  HK3 27 
HK3 O2   O2   O 0 1 N N N 22.264 -5.907 9.982  6.466  2.374  0.000  O2   HK3 28 
HK3 C20  C20  C 0 1 N N N 22.245 -7.122 10.739 5.988  3.721  0.002  C20  HK3 29 
HK3 H1   H1   H 0 1 N N N 6.590  -5.474 14.778 -9.704 1.423  0.865  H1   HK3 30 
HK3 H2   H2   H 0 1 N N N 7.911  -2.253 14.143 -8.474 -1.163 -0.012 H2   HK3 31 
HK3 H3   H3   H 0 1 N N N 10.133 -1.962 13.150 -6.116 -1.857 -0.006 H3   HK3 32 
HK3 H4   H4   H 0 1 N N N 10.731 -6.188 13.238 -4.915 2.259  -0.010 H4   HK3 33 
HK3 H5   H5   H 0 1 N N N 8.467  -6.488 14.135 -7.277 2.942  -0.021 H5   HK3 34 
HK3 H6   H6   H 0 1 N N N 12.544 -5.879 12.544 -3.188 1.756  -0.006 H6   HK3 35 
HK3 H7   H7   H 0 1 N N N 14.567 -5.575 11.196 -0.839 1.074  0.001  H7   HK3 36 
HK3 H8   H8   H 0 1 N N N 13.229 -1.679 10.084 -2.042 -3.049 0.006  H8   HK3 37 
HK3 H9   H9   H 0 1 N N N 11.269 -1.945 11.520 -4.389 -2.362 0.005  H9   HK3 38 
HK3 H10  H10  H 0 1 N N N 16.943 -5.923 11.206 1.204  1.620  0.006  H10  HK3 39 
HK3 H11  H11  H 0 1 N N N 20.009 -2.507 8.073  5.298  -2.002 -0.003 H11  HK3 40 
HK3 H222 H222 H 0 0 N N N 23.525 -2.634 7.188  7.183  -2.119 -0.896 H222 HK3 41 
HK3 H223 H223 H 0 0 N N N 21.781 -2.698 6.760  8.681  -1.750 -0.007 H223 HK3 42 
HK3 H221 H221 H 0 0 N N N 22.316 -1.790 8.215  7.186  -2.121 0.884  H221 HK3 43 
HK3 H12  H12  H 0 1 N N N 19.888 -6.339 11.220 3.883  2.749  0.006  H12  HK3 44 
HK3 H203 H203 H 0 0 N N N 23.248 -7.573 10.734 6.835  4.407  0.002  H203 HK3 45 
HK3 H201 H201 H 0 0 N N N 21.946 -6.904 11.775 5.381  3.892  -0.887 H201 HK3 46 
HK3 H202 H202 H 0 0 N N N 21.526 -7.823 10.290 5.384  3.891  0.893  H202 HK3 47 
# 
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 
HK3 C22 O3   SING N N 1  
HK3 O3  C21  SING N N 2  
HK3 N2  N1   DOUB N N 3  
HK3 N2  C14  SING N N 4  
HK3 C23 C21  DOUB N N 5  
HK3 C23 C24  SING N N 6  
HK3 C21 C19  SING N N 7  
HK3 N1  C13  SING N N 8  
HK3 C14 C24  DOUB N N 9  
HK3 C14 C15  SING N N 10 
HK3 C24 C17  SING N N 11 
HK3 C19 O2   SING N N 12 
HK3 C19 C18  DOUB N N 13 
HK3 C13 C15  DOUB N N 14 
HK3 C13 C10  SING N N 15 
HK3 O2  C20  SING N N 16 
HK3 C15 C16  SING N N 17 
HK3 C17 C18  SING N N 18 
HK3 C17 C16  DOUB N N 19 
HK3 C10 C9   DOUB Y N 20 
HK3 C10 C11  SING Y N 21 
HK3 C9  C8   SING Y N 22 
HK3 C11 C12  DOUB Y N 23 
HK3 C8  C7   DOUB Y N 24 
HK3 C12 C7   SING Y N 25 
HK3 C7  C4   SING N N 26 
HK3 C4  C5   DOUB Y N 27 
HK3 C4  C3   SING Y N 28 
HK3 C5  C6   SING Y N 29 
HK3 C3  C2   DOUB Y N 30 
HK3 C6  C1   DOUB Y N 31 
HK3 C2  C1   SING Y N 32 
HK3 C1  O1   SING N N 33 
HK3 O1  H1   SING N N 34 
HK3 C6  H2   SING N N 35 
HK3 C5  H3   SING N N 36 
HK3 C3  H4   SING N N 37 
HK3 C2  H5   SING N N 38 
HK3 C12 H6   SING N N 39 
HK3 C11 H7   SING N N 40 
HK3 C9  H8   SING N N 41 
HK3 C8  H9   SING N N 42 
HK3 C16 H10  SING N N 43 
HK3 C23 H11  SING N N 44 
HK3 C22 H222 SING N N 45 
HK3 C22 H223 SING N N 46 
HK3 C22 H221 SING N N 47 
HK3 C18 H12  SING N N 48 
HK3 C20 H203 SING N N 49 
HK3 C20 H201 SING N N 50 
HK3 C20 H202 SING N N 51 
# 
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 
HK3 SMILES           ACDLabs              12.01 "Oc1ccc(cc1)c5ccc(C=3N=NC4=C2C(C=C(OC)C(OC)=C2)=CC=34)cc5"                                                                          
HK3 InChI            InChI                1.03  "InChI=1S/C24H18N2O3/c1-28-21-12-17-11-20-23(25-26-24(20)19(17)13-22(21)29-2)16-5-3-14(4-6-16)15-7-9-18(27)10-8-15/h3-13,27H,1-2H3" 
HK3 InChIKey         InChI                1.03  XYLHIQKMKPVWAM-UHFFFAOYSA-N                                                                                                         
HK3 SMILES_CANONICAL CACTVS               3.370 "COC1=CC2=CC3=C(N=NC3=C2C=C1OC)c4ccc(cc4)c5ccc(O)cc5"                                                                               
HK3 SMILES           CACTVS               3.370 "COC1=CC2=CC3=C(N=NC3=C2C=C1OC)c4ccc(cc4)c5ccc(O)cc5"                                                                               
HK3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC1=CC2=CC3=C(N=NC3=C2C=C1OC)c4ccc(cc4)c5ccc(cc5)O"                                                                               
HK3 SMILES           "OpenEye OEToolkits" 1.7.6 "COC1=CC2=CC3=C(N=NC3=C2C=C1OC)c4ccc(cc4)c5ccc(cc5)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 
HK3 "SYSTEMATIC NAME" ACDLabs              12.01 "4'-(6,7-dimethoxyindeno[1,2-c]pyrazol-3-yl)biphenyl-4-ol"   
HK3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-(6,7-dimethoxyindeno[1,2-c]pyrazol-3-yl)phenyl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HK3 "Create component" 2012-07-02 RCSB 
# 
