data_HK4
# 
_chem_comp.id                                    HK4 
_chem_comp.name                                  "4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 N2 O4" 
_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                        362.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HK4 
_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        4FST 
_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 
HK4 O1   O1   O 0 1 N N N 7.536  -4.348 14.622 -8.125 -0.347 -0.004 O1   HK4 1  
HK4 C1   C1   C 0 1 Y N N 8.636  -4.141 13.853 -6.809 -0.006 -0.006 C1   HK4 2  
HK4 C6   C6   C 0 1 Y N N 9.076  -2.840 13.582 -5.833 -1.001 -0.006 C6   HK4 3  
HK4 O2   O2   O 0 1 N N N 8.303  -1.852 14.136 -6.198 -2.311 -0.004 O2   HK4 4  
HK4 C7   C7   C 0 1 N N N 8.683  -0.491 13.910 -5.145 -3.278 -0.004 C7   HK4 5  
HK4 C5   C5   C 0 1 Y N N 10.216 -2.634 12.821 -4.495 -0.657 -0.009 C5   HK4 6  
HK4 C4   C4   C 0 1 Y N N 10.921 -3.728 12.321 -4.123 0.692  -0.011 C4   HK4 7  
HK4 C3   C3   C 0 1 Y N N 10.498 -5.026 12.609 -5.108 1.684  -0.011 C3   HK4 8  
HK4 C2   C2   C 0 1 Y N N 9.358  -5.229 13.362 -6.441 1.331  -0.014 C2   HK4 9  
HK4 C8   C8   C 0 1 N N N 12.062 -3.502 11.476 -2.738 1.055  -0.008 C8   HK4 10 
HK4 C9   C9   C 0 1 N N N 13.026 -3.287 10.807 -1.602 1.352  -0.005 C9   HK4 11 
HK4 C10  C10  C 0 1 Y N N 14.229 -3.132 10.129 -0.217 1.716  -0.002 C10  HK4 12 
HK4 C12  C12  C 0 1 Y N N 15.382 -3.885 10.193 0.855  0.851  -0.002 C12  HK4 13 
HK4 C13  C13  C 0 1 N N N 16.005 -5.069 10.817 1.263  -0.601 -0.004 C13  HK4 14 
HK4 C14  C14  C 0 1 Y N N 17.434 -4.986 10.360 2.773  -0.611 -0.001 C14  HK4 15 
HK4 C21  C21  C 0 1 Y N N 17.592 -3.907 9.501  3.206  0.712  0.002  C21  HK4 16 
HK4 C11  C11  C 0 1 Y N N 16.340 -3.183 9.373  2.029  1.618  0.002  C11  HK4 17 
HK4 N2   N2   N 0 1 Y N N 15.822 -2.076 8.828  1.686  2.894  0.004  N2   HK4 18 
HK4 N1   N1   N 0 1 Y N N 14.537 -2.046 9.292  0.289  2.986  -0.005 N1   HK4 19 
HK4 C20  C20  C 0 1 Y N N 18.834 -3.625 8.935  4.575  0.988  0.005  C20  HK4 20 
HK4 C18  C18  C 0 1 Y N N 19.929 -4.421 9.249  5.489  -0.049 0.004  C18  HK4 21 
HK4 O4   O4   O 0 1 N N N 21.196 -4.254 8.749  6.821  0.221  0.007  O4   HK4 22 
HK4 C19  C19  C 0 1 N N N 21.416 -3.226 7.781  7.205  1.597  0.011  C19  HK4 23 
HK4 C16  C16  C 0 1 Y N N 19.773 -5.512 10.131 5.046  -1.370 0.000  C16  HK4 24 
HK4 C15  C15  C 0 1 Y N N 18.525 -5.789 10.675 3.687  -1.644 -0.002 C15  HK4 25 
HK4 O3   O3   O 0 1 N N N 20.916 -6.229 10.371 5.946  -2.389 -0.000 O3   HK4 26 
HK4 C17  C17  C 0 1 N N N 20.833 -7.380 11.214 5.422  -3.718 -0.004 C17  HK4 27 
HK4 H2   H2   H 0 1 N N N 7.162  -3.511 14.873 -8.504 -0.445 0.880  H2   HK4 28 
HK4 H73  H73  H 0 1 N N N 7.970  0.178  14.415 -4.531 -3.146 -0.895 H73  HK4 29 
HK4 H72  H72  H 0 1 N N N 9.693  -0.321 14.312 -4.529 -3.144 0.885  H72  HK4 30 
HK4 H71  H71  H 0 1 N N N 8.678  -0.284 12.830 -5.572 -4.280 -0.003 H71  HK4 31 
HK4 H5   H5   H 0 1 N N N 10.557 -1.630 12.616 -3.737 -1.427 -0.009 H5   HK4 32 
HK4 H4   H4   H 0 1 N N N 11.062 -5.872 12.243 -4.824 2.726  -0.013 H4   HK4 33 
HK4 H3   H3   H 0 1 N N N 9.024  -6.234 13.572 -7.201 2.099  -0.014 H3   HK4 34 
HK4 H6   H6   H 0 1 N N N 15.938 -5.018 11.914 0.883  -1.099 0.888  H6   HK4 35 
HK4 H7   H7   H 0 1 N N N 15.531 -5.997 10.463 0.886  -1.095 -0.899 H7   HK4 36 
HK4 H1   H1   H 0 1 N N N 13.883 -1.326 9.060  -0.228 3.806  -0.005 H1   HK4 37 
HK4 H9   H9   H 0 1 N N N 18.945 -2.792 8.256  4.919  2.011  0.007  H9   HK4 38 
HK4 H191 H191 H 0 0 N N N 22.475 -3.223 7.483  6.809  2.087  -0.879 H191 HK4 39 
HK4 H192 H192 H 0 0 N N N 20.788 -3.414 6.898  6.806  2.083  0.901  H192 HK4 40 
HK4 H193 H193 H 0 0 N N N 21.155 -2.250 8.217  8.292  1.672  0.013  H193 HK4 41 
HK4 H8   H8   H 0 1 N N N 18.402 -6.629 11.343 3.344  -2.668 -0.005 H8   HK4 42 
HK4 H172 H172 H 0 0 N N N 21.828 -7.840 11.306 4.809  -3.869 0.885  H172 HK4 43 
HK4 H171 H171 H 0 0 N N N 20.475 -7.080 12.210 4.812  -3.865 -0.895 H171 HK4 44 
HK4 H173 H173 H 0 0 N N N 20.132 -8.106 10.775 6.244  -4.433 -0.004 H173 HK4 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 
HK4 C19 O4   SING N N 1  
HK4 O4  C18  SING N N 2  
HK4 N2  N1   SING Y N 3  
HK4 N2  C11  DOUB Y N 4  
HK4 C20 C18  DOUB Y N 5  
HK4 C20 C21  SING Y N 6  
HK4 C18 C16  SING Y N 7  
HK4 N1  C10  SING Y N 8  
HK4 C11 C21  SING N N 9  
HK4 C11 C12  SING Y N 10 
HK4 C21 C14  DOUB Y N 11 
HK4 C10 C12  DOUB Y N 12 
HK4 C10 C9   SING N N 13 
HK4 C16 O3   SING N N 14 
HK4 C16 C15  DOUB Y N 15 
HK4 C12 C13  SING N N 16 
HK4 C14 C15  SING Y N 17 
HK4 C14 C13  SING N N 18 
HK4 O3  C17  SING N N 19 
HK4 C9  C8   TRIP N N 20 
HK4 C8  C4   SING N N 21 
HK4 C4  C3   DOUB Y N 22 
HK4 C4  C5   SING Y N 23 
HK4 C3  C2   SING Y N 24 
HK4 C5  C6   DOUB Y N 25 
HK4 C2  C1   DOUB Y N 26 
HK4 C6  C1   SING Y N 27 
HK4 C6  O2   SING N N 28 
HK4 C1  O1   SING N N 29 
HK4 C7  O2   SING N N 30 
HK4 O1  H2   SING N N 31 
HK4 C7  H73  SING N N 32 
HK4 C7  H72  SING N N 33 
HK4 C7  H71  SING N N 34 
HK4 C5  H5   SING N N 35 
HK4 C3  H4   SING N N 36 
HK4 C2  H3   SING N N 37 
HK4 C13 H6   SING N N 38 
HK4 C13 H7   SING N N 39 
HK4 N1  H1   SING N N 40 
HK4 C20 H9   SING N N 41 
HK4 C19 H191 SING N N 42 
HK4 C19 H192 SING N N 43 
HK4 C19 H193 SING N N 44 
HK4 C15 H8   SING N N 45 
HK4 C17 H172 SING N N 46 
HK4 C17 H171 SING N N 47 
HK4 C17 H173 SING N N 48 
# 
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 
HK4 SMILES           ACDLabs              12.01 "Oc4ccc(C#Cc1c3c(nn1)c2cc(OC)c(OC)cc2C3)cc4OC"                                                                                                  
HK4 InChI            InChI                1.03  "InChI=1S/C21H18N2O4/c1-25-18-8-12(5-7-17(18)24)4-6-16-15-9-13-10-19(26-2)20(27-3)11-14(13)21(15)23-22-16/h5,7-8,10-11,24H,9H2,1-3H3,(H,22,23)" 
HK4 InChIKey         InChI                1.03  MPWLZTAOZDBWMH-UHFFFAOYSA-N                                                                                                                     
HK4 SMILES_CANONICAL CACTVS               3.370 "COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34"                                                                                                 
HK4 SMILES           CACTVS               3.370 "COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34"                                                                                                 
HK4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4C3)OC)OC"                                                                                              
HK4 SMILES           "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4C3)OC)OC"                                                                                              
# 
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 
HK4 "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol"    
HK4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxy-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 
HK4 "Create component" 2012-07-02 RCSB 
# 
