data_1HK
# 
_chem_comp.id                                    1HK 
_chem_comp.name                                  "4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-methoxyphenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 N2 O2" 
_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                        306.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1HK 
_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        4FTM 
_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 
1HK O1   O1   O 0 1 N N N 7.396  -4.263 14.474 -6.616 -0.027 -0.189 O1   1HK 1  
1HK C1   C1   C 0 1 Y N N 8.581  -4.182 13.809 -5.291 0.200  0.021  C1   1HK 2  
1HK C18  C18  C 0 1 Y N N 9.121  -2.929 13.492 -4.393 -0.863 0.021  C18  1HK 3  
1HK O2   O2   O 0 1 N N N 8.353  -1.868 13.902 -4.837 -2.131 -0.189 O2   1HK 4  
1HK C19  C19  C 0 1 N N N 8.824  -0.546 13.659 -3.858 -3.171 -0.175 C19  1HK 5  
1HK C17  C17  C 0 1 Y N N 10.348 -2.846 12.838 -3.045 -0.626 0.235  C17  1HK 6  
1HK C4   C4   C 0 1 Y N N 11.061 -4.010 12.514 -2.595 0.664  0.448  C4   1HK 7  
1HK C3   C3   C 0 1 Y N N 10.532 -5.247 12.886 -3.487 1.720  0.449  C3   1HK 8  
1HK C2   C2   C 0 1 Y N N 9.299  -5.335 13.503 -4.833 1.491  0.229  C2   1HK 9  
1HK C5   C5   C 0 1 N N N 12.230 -4.010 11.614 -1.128 0.920  0.681  C5   1HK 10 
1HK C6   C6   C 0 1 N N N 12.648 -3.036 10.810 -0.435 1.172  -0.659 C6   1HK 11 
1HK C7   C7   C 0 1 Y N N 13.914 -2.932 10.176 1.032  1.428  -0.426 C7   1HK 12 
1HK C9   C9   C 0 1 Y N N 15.046 -3.781 10.288 1.992  0.489  -0.307 C9   1HK 13 
1HK C10  C10  C 0 1 N N N 15.611 -5.004 10.875 2.268  -0.994 -0.308 C10  1HK 14 
1HK C11  C11  C 0 1 Y N N 17.074 -4.908 10.562 3.753  -1.146 -0.084 C11  1HK 15 
1HK C16  C16  C 0 1 Y N N 17.319 -3.844 9.697  4.297  0.129  0.036  C16  1HK 16 
1HK C8   C8   C 0 1 Y N N 16.064 -3.132 9.534  3.221  1.143  -0.099 C8   1HK 17 
1HK N2   N2   N 0 1 Y N N 15.607 -2.006 8.981  2.989  2.441  -0.097 N2   1HK 18 
1HK N1   N1   N 0 1 Y N N 14.303 -1.899 9.383  1.618  2.639  -0.306 N1   1HK 19 
1HK C15  C15  C 0 1 Y N N 18.612 -3.603 9.235  5.670  0.270  0.250  C15  1HK 20 
1HK C14  C14  C 0 1 Y N N 19.659 -4.405 9.670  6.472  -0.848 0.340  C14  1HK 21 
1HK C13  C13  C 0 1 Y N N 19.420 -5.445 10.552 5.922  -2.111 0.218  C13  1HK 22 
1HK C12  C12  C 0 1 Y N N 18.131 -5.702 10.991 4.563  -2.259 0.007  C12  1HK 23 
1HK H2   H2   H 0 1 N N N 7.171  -5.176 14.611 -7.119 -0.195 0.620  H2   1HK 24 
1HK H192 H192 H 0 0 N N N 8.095  0.181  14.047 -3.363 -3.192 0.796  H192 1HK 25 
1HK H191 H191 H 0 0 N N N 9.790  -0.402 14.165 -4.344 -4.130 -0.355 H191 1HK 26 
1HK H193 H193 H 0 0 N N N 8.951  -0.395 12.577 -3.120 -2.987 -0.956 H193 1HK 27 
1HK H13  H13  H 0 1 N N N 10.753 -1.879 12.579 -2.345 -1.449 0.236  H13  1HK 28 
1HK H4   H4   H 0 1 N N N 11.094 -6.148 12.689 -3.132 2.726  0.616  H4   1HK 29 
1HK H3   H3   H 0 1 N N N 8.890  -6.304 13.749 -5.528 2.317  0.230  H3   1HK 30 
1HK H5   H5   H 0 1 N N N 12.067 -4.870 10.947 -1.009 1.794  1.322  H5   1HK 31 
1HK H14  H14  H 0 1 N N N 13.087 -4.214 12.272 -0.680 0.052  1.164  H14  1HK 32 
1HK H6   H6   H 0 1 N N N 12.554 -2.117 11.407 -0.554 0.299  -1.300 H6   1HK 33 
1HK H15  H15  H 0 1 N N N 11.918 -3.015 9.988  -0.883 2.041  -1.142 H15  1HK 34 
1HK H7   H7   H 0 1 N N N 15.444 -5.030 11.962 1.716  -1.479 0.498  H7   1HK 35 
1HK H8   H8   H 0 1 N N N 15.170 -5.900 10.414 1.986  -1.428 -1.267 H8   1HK 36 
1HK H1   H1   H 0 1 N N N 13.702 -1.143 9.122  1.168  3.497  -0.352 H1   1HK 37 
1HK H12  H12  H 0 1 N N N 18.799 -2.796 8.542  6.103  1.255  0.345  H12  1HK 38 
1HK H11  H11  H 0 1 N N N 20.663 -4.217 9.319  7.533  -0.737 0.505  H11  1HK 39 
1HK H10  H10  H 0 1 N N N 20.240 -6.057 10.899 6.554  -2.984 0.289  H10  1HK 40 
1HK H9   H9   H 0 1 N N N 17.947 -6.522 11.669 4.136  -3.246 -0.087 H9   1HK 41 
# 
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 
1HK N2  N1   SING Y N 1  
1HK N2  C8   DOUB Y N 2  
1HK C15 C14  DOUB Y N 3  
1HK C15 C16  SING Y N 4  
1HK N1  C7   SING Y N 5  
1HK C8  C16  SING N N 6  
1HK C8  C9   SING Y N 7  
1HK C14 C13  SING Y N 8  
1HK C16 C11  DOUB Y N 9  
1HK C7  C9   DOUB Y N 10 
1HK C7  C6   SING N N 11 
1HK C9  C10  SING N N 12 
1HK C13 C12  DOUB Y N 13 
1HK C11 C10  SING N N 14 
1HK C11 C12  SING Y N 15 
1HK C6  C5   SING N N 16 
1HK C5  C4   SING N N 17 
1HK C4  C17  DOUB Y N 18 
1HK C4  C3   SING Y N 19 
1HK C17 C18  SING Y N 20 
1HK C3  C2   DOUB Y N 21 
1HK C18 C1   DOUB Y N 22 
1HK C18 O2   SING N N 23 
1HK C2  C1   SING Y N 24 
1HK C19 O2   SING N N 25 
1HK C1  O1   SING N N 26 
1HK O1  H2   SING N N 27 
1HK C19 H192 SING N N 28 
1HK C19 H191 SING N N 29 
1HK C19 H193 SING N N 30 
1HK C17 H13  SING N N 31 
1HK C3  H4   SING N N 32 
1HK C2  H3   SING N N 33 
1HK C5  H5   SING N N 34 
1HK C5  H14  SING N N 35 
1HK C6  H6   SING N N 36 
1HK C6  H15  SING N N 37 
1HK C10 H7   SING N N 38 
1HK C10 H8   SING N N 39 
1HK N1  H1   SING N N 40 
1HK C15 H12  SING N N 41 
1HK C14 H11  SING N N 42 
1HK C13 H10  SING N N 43 
1HK C12 H9   SING N N 44 
# 
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 
1HK SMILES           ACDLabs              12.01 "Oc1ccc(cc1OC)CCc2c4c(nn2)c3ccccc3C4"                                                                                                 
1HK InChI            InChI                1.03  "InChI=1S/C19H18N2O2/c1-23-18-10-12(7-9-17(18)22)6-8-16-15-11-13-4-2-3-5-14(13)19(15)21-20-16/h2-5,7,9-10,22H,6,8,11H2,1H3,(H,20,21)" 
1HK InChIKey         InChI                1.03  FOIYWUMLZWSWIQ-UHFFFAOYSA-N                                                                                                           
1HK SMILES_CANONICAL CACTVS               3.370 "COc1cc(CCc2[nH]nc3c2Cc4ccccc34)ccc1O"                                                                                                
1HK SMILES           CACTVS               3.370 "COc1cc(CCc2[nH]nc3c2Cc4ccccc34)ccc1O"                                                                                                
1HK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)CCc2c3c(n[nH]2)-c4ccccc4C3"                                                                                             
1HK SMILES           "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)CCc2c3c(n[nH]2)-c4ccccc4C3"                                                                                             
# 
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 
1HK "SYSTEMATIC NAME" ACDLabs              12.01 "4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-methoxyphenol"  
1HK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-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 
1HK "Create component" 2012-07-05 RCSB 
# 
