data_2HK
# 
_chem_comp.id                                    2HK 
_chem_comp.name                                  "4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroindeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H31 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-05 
_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                        481.585 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2HK 
_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        4FTN 
_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 
2HK O3  O3  O 0 1 N N N 6.578  -4.796 14.963 -11.354 -1.027 -0.767 O3  2HK 1  
2HK C28 C28 C 0 1 Y N N 7.736  -4.671 14.259 -10.046 -0.696 -0.608 C28 2HK 2  
2HK C27 C27 C 0 1 Y N N 8.551  -5.756 13.960 -9.073  -1.687 -0.628 C27 2HK 3  
2HK C26 C26 C 0 1 Y N N 9.757  -5.554 13.312 -7.745  -1.355 -0.467 C26 2HK 4  
2HK C29 C29 C 0 1 Y N N 8.145  -3.395 13.923 -9.684  0.633  -0.432 C29 2HK 5  
2HK C30 C30 C 0 1 Y N N 9.350  -3.205 13.278 -8.358  0.973  -0.271 C30 2HK 6  
2HK C25 C25 C 0 1 Y N N 10.180 -4.276 12.943 -7.379  -0.021 -0.285 C25 2HK 7  
2HK C22 C22 C 0 1 Y N N 11.496 -4.048 12.271 -5.953  0.340  -0.112 C22 2HK 8  
2HK C21 C21 C 0 1 Y N N 12.506 -5.011 12.284 -4.975  -0.656 -0.126 C21 2HK 9  
2HK C20 C20 C 0 1 Y N N 13.665 -4.851 11.543 -3.659  -0.326 0.033  C20 2HK 10 
2HK C23 C23 C 0 1 Y N N 11.696 -2.926 11.468 -5.588  1.677  0.058  C23 2HK 11 
2HK C24 C24 C 0 1 Y N N 12.851 -2.761 10.728 -4.273  2.013  0.211  C24 2HK 12 
2HK C19 C19 C 0 1 Y N N 13.853 -3.720 10.755 -3.291  1.014  0.209  C19 2HK 13 
2HK C18 C18 C 0 1 Y N N 15.136 -3.463 10.062 -1.875  1.373  0.374  C18 2HK 14 
2HK N3  N3  N 0 1 Y N N 15.262 -2.352 9.231  -1.390  2.634  0.542  N3  2HK 15 
2HK N2  N2  N 0 1 Y N N 16.566 -2.320 8.785  0.003   2.572  0.670  N2  2HK 16 
2HK C17 C17 C 0 1 Y N N 17.263 -3.385 9.326  0.385   1.228  0.576  C17 2HK 17 
2HK C10 C10 C 0 1 Y N N 18.535 -3.937 9.404  1.464   0.350  0.595  C10 2HK 18 
2HK C9  C9  C 0 1 Y N N 19.711 -3.557 8.766  2.859   0.513  0.744  C9  2HK 19 
2HK C16 C16 C 0 1 Y N N 16.375 -4.160 10.151 -0.797  0.471  0.390  C16 2HK 20 
2HK C15 C15 C 0 1 Y N N 17.126 -5.195 10.743 -0.452  -0.898 0.295  C15 2HK 21 
2HK C11 C11 C 0 1 Y N N 18.482 -5.043 10.278 0.926   -1.010 0.412  C11 2HK 22 
2HK C12 C12 C 0 1 Y N N 19.674 -5.739 10.502 1.825   -2.100 0.392  C12 2HK 23 
2HK C13 C13 C 0 1 Y N N 20.855 -5.379 9.869  3.158   -1.874 0.541  C13 2HK 24 
2HK O2  O2  O 0 1 N N N 22.058 -6.023 10.025 4.016   -2.929 0.521  O2  2HK 25 
2HK C14 C14 C 0 1 N N N 22.125 -7.122 10.935 3.444   -4.226 0.341  C14 2HK 26 
2HK C8  C8  C 0 1 Y N N 20.878 -4.269 8.995  3.671   -0.577 0.716  C8  2HK 27 
2HK O1  O1  O 0 1 N N N 22.120 -3.931 8.515  5.014   -0.409 0.861  O1  2HK 28 
2HK C1  C1  C 0 1 N N N 22.255 -3.159 7.301  5.484   0.929  1.035  C1  2HK 29 
2HK C2  C2  C 0 1 N N N 22.624 -4.184 6.259  7.007   0.919  1.180  C2  2HK 30 
2HK N1  N1  N 0 1 N N N 24.110 -4.309 6.044  7.615   0.454  -0.074 N1  2HK 31 
2HK C7  C7  C 0 1 N N N 24.449 -5.034 4.780  8.987   -0.020 0.151  C7  2HK 32 
2HK C6  C6  C 0 1 N N N 24.128 -6.508 4.890  9.536   -0.629 -1.141 C6  2HK 33 
2HK C5  C5  C 0 1 N N N 24.840 -7.144 6.068  9.516   0.429  -2.248 C5  2HK 34 
2HK C4  C4  C 0 1 N N N 24.555 -6.384 7.350  8.084   0.941  -2.428 C4  2HK 35 
2HK C3  C3  C 0 1 N N N 24.856 -4.906 7.199  7.578   1.505  -1.099 C3  2HK 36 
2HK H29 H29 H 0 1 N N N 6.407  -5.715 15.131 -11.814 -1.220 0.062  H29 2HK 37 
2HK H28 H28 H 0 1 N N N 8.244  -6.755 14.233 -9.358  -2.720 -0.769 H28 2HK 38 
2HK H27 H27 H 0 1 N N N 10.385 -6.404 13.087 -6.989  -2.126 -0.482 H27 2HK 39 
2HK H30 H30 H 0 1 N N N 7.522  -2.547 14.165 -10.443 1.402  -0.422 H30 2HK 40 
2HK H31 H31 H 0 1 N N N 9.659  -2.201 13.026 -8.078  2.007  -0.135 H31 2HK 41 
2HK H24 H24 H 0 1 N N N 12.381 -5.900 12.885 -5.259  -1.689 -0.262 H24 2HK 42 
2HK H23 H23 H 0 1 N N N 14.431 -5.612 11.577 -2.903  -1.097 0.023  H23 2HK 43 
2HK H25 H25 H 0 1 N N N 10.929 -2.167 11.423 -6.346  2.447  0.068  H25 2HK 44 
2HK H26 H26 H 0 1 N N N 12.975 -1.876 10.122 -3.992  3.047  0.347  H26 2HK 45 
2HK H32 H32 H 0 1 N N N 14.540 -1.699 9.001  -1.923  3.444  0.569  H32 2HK 46 
2HK H22 H22 H 0 1 N N N 16.948 -1.634 8.167  0.598   3.327  0.799  H22 2HK 47 
2HK H16 H16 H 0 1 N N N 19.715 -2.711 8.095  3.279   1.499  0.879  H16 2HK 48 
2HK H21 H21 H 0 1 N N N 16.757 -5.955 11.415 -1.144  -1.715 0.154  H21 2HK 49 
2HK H17 H17 H 0 1 N N N 19.675 -6.577 11.184 1.456   -3.106 0.260  H17 2HK 50 
2HK H18 H18 H 0 1 N N N 23.148 -7.527 10.947 2.746   -4.432 1.153  H18 2HK 51 
2HK H20 H20 H 0 1 N N N 21.855 -6.779 11.945 2.914   -4.261 -0.611 H20 2HK 52 
2HK H19 H19 H 0 1 N N N 21.424 -7.907 10.615 4.235   -4.976 0.344  H19 2HK 53 
2HK H2  H2  H 0 1 N N N 23.047 -2.403 7.404  5.206   1.528  0.168  H2  2HK 54 
2HK H3  H3  H 0 1 N N N 21.307 -2.664 7.044  5.037   1.358  1.932  H3  2HK 55 
2HK H5  H5  H 0 1 N N N 22.157 -3.896 5.306  7.358   1.927  1.402  H5  2HK 56 
2HK H4  H4  H 0 1 N N N 22.234 -5.162 6.578  7.291   0.249  1.992  H4  2HK 57 
2HK H15 H15 H 0 1 N N N 25.523 -4.915 4.576  9.616   0.818  0.453  H15 2HK 58 
2HK H14 H14 H 0 1 N N N 23.868 -4.601 3.952  8.986   -0.775 0.937  H14 2HK 59 
2HK H13 H13 H 0 1 N N N 23.042 -6.629 5.020  10.559  -0.967 -0.979 H13 2HK 60 
2HK H12 H12 H 0 1 N N N 24.445 -7.013 3.966  8.915   -1.476 -1.436 H12 2HK 61 
2HK H11 H11 H 0 1 N N N 24.493 -8.182 6.180  10.167  1.258  -1.970 H11 2HK 62 
2HK H10 H10 H 0 1 N N N 25.924 -7.138 5.879  9.865   -0.013 -3.181 H10 2HK 63 
2HK H9  H9  H 0 1 N N N 23.493 -6.508 7.610  8.071   1.725  -3.185 H9  2HK 64 
2HK H8  H8  H 0 1 N N N 25.180 -6.796 8.156  7.441   0.119  -2.744 H8  2HK 65 
2HK H7  H7  H 0 1 N N N 25.936 -4.776 7.033  6.553   1.857  -1.220 H7  2HK 66 
2HK H6  H6  H 0 1 N N N 24.562 -4.385 8.122  8.213   2.335  -0.791 H6  2HK 67 
# 
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 
2HK C7  C6  SING N N 1  
2HK C7  N1  SING N N 2  
2HK C6  C5  SING N N 3  
2HK N1  C2  SING N N 4  
2HK N1  C3  SING N N 5  
2HK C5  C4  SING N N 6  
2HK C2  C1  SING N N 7  
2HK C3  C4  SING N N 8  
2HK C1  O1  SING N N 9  
2HK O1  C8  SING N N 10 
2HK C9  C8  DOUB Y N 11 
2HK C9  C10 SING Y N 12 
2HK N2  N3  SING Y N 13 
2HK N2  C17 SING Y N 14 
2HK C8  C13 SING Y N 15 
2HK N3  C18 SING Y N 16 
2HK C17 C10 DOUB Y N 17 
2HK C17 C16 SING Y N 18 
2HK C10 C11 SING Y N 19 
2HK C13 O2  SING N N 20 
2HK C13 C12 DOUB Y N 21 
2HK O2  C14 SING N N 22 
2HK C18 C16 DOUB Y N 23 
2HK C18 C19 SING N N 24 
2HK C16 C15 SING Y N 25 
2HK C11 C12 SING Y N 26 
2HK C11 C15 DOUB Y N 27 
2HK C24 C19 DOUB Y N 28 
2HK C24 C23 SING Y N 29 
2HK C19 C20 SING Y N 30 
2HK C23 C22 DOUB Y N 31 
2HK C20 C21 DOUB Y N 32 
2HK C22 C21 SING Y N 33 
2HK C22 C25 SING N N 34 
2HK C25 C30 DOUB Y N 35 
2HK C25 C26 SING Y N 36 
2HK C30 C29 SING Y N 37 
2HK C26 C27 DOUB Y N 38 
2HK C29 C28 DOUB Y N 39 
2HK C27 C28 SING Y N 40 
2HK C28 O3  SING N N 41 
2HK O3  H29 SING N N 42 
2HK C27 H28 SING N N 43 
2HK C26 H27 SING N N 44 
2HK C29 H30 SING N N 45 
2HK C30 H31 SING N N 46 
2HK C21 H24 SING N N 47 
2HK C20 H23 SING N N 48 
2HK C23 H25 SING N N 49 
2HK C24 H26 SING N N 50 
2HK N3  H32 SING N N 51 
2HK N2  H22 SING N N 52 
2HK C9  H16 SING N N 53 
2HK C15 H21 SING N N 54 
2HK C12 H17 SING N N 55 
2HK C14 H18 SING N N 56 
2HK C14 H20 SING N N 57 
2HK C14 H19 SING N N 58 
2HK C1  H2  SING N N 59 
2HK C1  H3  SING N N 60 
2HK C2  H5  SING N N 61 
2HK C2  H4  SING N N 62 
2HK C7  H15 SING N N 63 
2HK C7  H14 SING N N 64 
2HK C6  H13 SING N N 65 
2HK C6  H12 SING N N 66 
2HK C5  H11 SING N N 67 
2HK C5  H10 SING N N 68 
2HK C4  H9  SING N N 69 
2HK C4  H8  SING N N 70 
2HK C3  H7  SING N N 71 
2HK C3  H6  SING N N 72 
# 
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 
2HK SMILES           ACDLabs              12.01 "Oc1ccc(cc1)c6ccc(C5=C4C(=C3C(C=C(OC)C(OCCN2CCCCC2)=C3)=C4)NN5)cc6"                                                                                                               
2HK InChI            InChI                1.03  "InChI=1S/C30H31N3O3/c1-35-27-18-23-17-26-29(22-7-5-20(6-8-22)21-9-11-24(34)12-10-21)31-32-30(26)25(23)19-28(27)36-16-15-33-13-3-2-4-14-33/h5-12,17-19,31-32,34H,2-4,13-16H2,1H3" 
2HK InChIKey         InChI                1.03  DLRNUSDYANLOLU-UHFFFAOYSA-N                                                                                                                                                       
2HK SMILES_CANONICAL CACTVS               3.370 "COc1cc2cc3c([nH][nH]c3c2cc1OCCN4CCCCC4)c5ccc(cc5)c6ccc(O)cc6"                                                                                                                    
2HK SMILES           CACTVS               3.370 "COc1cc2cc3c([nH][nH]c3c2cc1OCCN4CCCCC4)c5ccc(cc5)c6ccc(O)cc6"                                                                                                                    
2HK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc2cc-3c([nH][nH]c3c2cc1OCCN4CCCCC4)c5ccc(cc5)c6ccc(cc6)O"                                                                                                                   
2HK SMILES           "OpenEye OEToolkits" 1.7.6 "COc1cc2cc-3c([nH][nH]c3c2cc1OCCN4CCCCC4)c5ccc(cc5)c6ccc(cc6)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 
2HK "SYSTEMATIC NAME" ACDLabs              12.01 "4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroindeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol" 
2HK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,2-dihydroindeno[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 
2HK "Create component" 2012-07-05 RCSB 
# 
