data_HK1
# 
_chem_comp.id                                    HK1 
_chem_comp.name                                  "4-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)phenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-06-28 
_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                        308.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HK1 
_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        4FSM 
_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 
HK1 O1   O1   O 0 1 N N N 10.575 -4.595 12.817 -6.959 1.400  -0.064 O1   HK1 1  
HK1 C1   C1   C 0 1 Y N N 11.679 -4.283 12.065 -5.732 0.818  -0.033 C1   HK1 2  
HK1 C6   C6   C 0 1 Y N N 12.780 -5.122 12.121 -5.475 -0.297 -0.820 C6   HK1 3  
HK1 C5   C5   C 0 1 Y N N 13.919 -4.815 11.397 -4.231 -0.891 -0.791 C5   HK1 4  
HK1 C4   C4   C 0 1 Y N N 13.979 -3.676 10.601 -3.230 -0.370 0.029  C4   HK1 5  
HK1 C3   C3   C 0 1 Y N N 12.864 -2.845 10.551 -3.492 0.751  0.818  C3   HK1 6  
HK1 C2   C2   C 0 1 Y N N 11.724 -3.140 11.277 -4.737 1.342  0.780  C2   HK1 7  
HK1 C7   C7   C 0 1 Y N N 15.227 -3.322 9.887  -1.894 -1.005 0.064  C7   HK1 8  
HK1 C9   C9   C 0 1 Y N N 16.466 -3.924 9.929  -0.694 -0.361 0.021  C9   HK1 9  
HK1 C10  C10  C 0 1 N N N 17.266 -5.024 10.509 -0.028 0.990  -0.062 C10  HK1 10 
HK1 C11  C11  C 0 1 Y N N 18.658 -4.754 10.014 1.459  0.725  -0.050 C11  HK1 11 
HK1 C18  C18  C 0 1 Y N N 18.656 -3.659 9.158  1.644  -0.651 0.032  C18  HK1 12 
HK1 C8   C8   C 0 1 Y N N 17.311 -3.107 9.083  0.322  -1.328 0.076  C8   HK1 13 
HK1 N2   N2   N 0 1 Y N N 16.604 -2.098 8.564  -0.248 -2.516 0.149  N2   HK1 14 
HK1 N1   N1   N 0 1 Y N N 15.342 -2.250 9.068  -1.638 -2.342 0.149  N1   HK1 15 
HK1 C17  C17  C 0 1 Y N N 19.838 -3.235 8.543  2.940  -1.171 0.059  C17  HK1 16 
HK1 C15  C15  C 0 1 Y N N 21.024 -3.911 8.802  4.027  -0.319 0.005  C15  HK1 17 
HK1 O3   O3   O 0 1 N N N 22.240 -3.600 8.254  5.289  -0.826 0.031  O3   HK1 18 
HK1 C16  C16  C 0 1 N N N 22.321 -2.474 7.372  5.416  -2.246 0.116  C16  HK1 19 
HK1 C13  C13  C 0 1 Y N N 21.024 -5.021 9.679  3.832  1.058  -0.077 C13  HK1 20 
HK1 C12  C12  C 0 1 Y N N 19.843 -5.426 10.280 2.546  1.574  -0.104 C12  HK1 21 
HK1 O2   O2   O 0 1 N N N 22.230 -5.650 9.829  4.902  1.895  -0.130 O2   HK1 22 
HK1 C14  C14  C 0 1 N N N 22.275 -6.837 10.625 4.627  3.295  -0.213 C14  HK1 23 
HK1 H2   H2   H 0 1 N N N 10.729 -5.407 13.285 -7.581 1.043  0.585  H2   HK1 24 
HK1 H6   H6   H 0 1 N N N 12.750 -6.014 12.729 -6.250 -0.699 -1.455 H6   HK1 25 
HK1 H5   H5   H 0 1 N N N 14.775 -5.471 11.451 -4.032 -1.758 -1.403 H5   HK1 26 
HK1 H4   H4   H 0 1 N N N 12.889 -1.957 9.937  -2.720 1.156  1.455  H4   HK1 27 
HK1 H3   H3   H 0 1 N N N 10.869 -2.482 11.231 -4.940 2.210  1.391  H3   HK1 28 
HK1 H8   H8   H 0 1 N N N 17.229 -4.998 11.608 -0.312 1.492  -0.987 H8   HK1 29 
HK1 H7   H7   H 0 1 N N N 16.906 -6.000 10.153 -0.308 1.599  0.797  H7   HK1 30 
HK1 H1   H1   H 0 1 N N N 14.584 -1.634 8.854  -2.301 -3.048 0.195  H1   HK1 31 
HK1 H10  H10  H 0 1 N N N 19.829 -2.389 7.872  3.093  -2.238 0.123  H10  HK1 32 
HK1 H161 H161 H 0 0 N N N 23.356 -2.358 7.019  4.939  -2.600 1.030  H161 HK1 33 
HK1 H162 H162 H 0 0 N N N 21.656 -2.635 6.511  4.934  -2.706 -0.747 H162 HK1 34 
HK1 H163 H163 H 0 0 N N N 22.013 -1.565 7.909  6.472  -2.517 0.129  H163 HK1 35 
HK1 H9   H9   H 0 1 N N N 19.845 -6.267 10.957 2.394  2.641  -0.168 H9   HK1 36 
HK1 H143 H143 H 0 0 N N N 23.305 -7.223 10.651 5.566  3.848  -0.249 H143 HK1 37 
HK1 H141 H141 H 0 0 N N N 21.945 -6.605 11.648 4.051  3.499  -1.116 H141 HK1 38 
HK1 H142 H142 H 0 0 N N N 21.609 -7.596 10.189 4.056  3.605  0.661  H142 HK1 39 
# 
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 
HK1 C16 O3   SING N N 1  
HK1 O3  C15  SING N N 2  
HK1 C17 C15  DOUB Y N 3  
HK1 C17 C18  SING Y N 4  
HK1 N2  N1   SING Y N 5  
HK1 N2  C8   DOUB Y N 6  
HK1 C15 C13  SING Y N 7  
HK1 N1  C7   SING Y N 8  
HK1 C8  C18  SING N N 9  
HK1 C8  C9   SING Y N 10 
HK1 C18 C11  DOUB Y N 11 
HK1 C13 O2   SING N N 12 
HK1 C13 C12  DOUB Y N 13 
HK1 O2  C14  SING N N 14 
HK1 C7  C9   DOUB Y N 15 
HK1 C7  C4   SING N N 16 
HK1 C9  C10  SING N N 17 
HK1 C11 C12  SING Y N 18 
HK1 C11 C10  SING N N 19 
HK1 C3  C4   DOUB Y N 20 
HK1 C3  C2   SING Y N 21 
HK1 C4  C5   SING Y N 22 
HK1 C2  C1   DOUB Y N 23 
HK1 C5  C6   DOUB Y N 24 
HK1 C1  C6   SING Y N 25 
HK1 C1  O1   SING N N 26 
HK1 O1  H2   SING N N 27 
HK1 C6  H6   SING N N 28 
HK1 C5  H5   SING N N 29 
HK1 C3  H4   SING N N 30 
HK1 C2  H3   SING N N 31 
HK1 C10 H8   SING N N 32 
HK1 C10 H7   SING N N 33 
HK1 N1  H1   SING N N 34 
HK1 C17 H10  SING N N 35 
HK1 C16 H161 SING N N 36 
HK1 C16 H162 SING N N 37 
HK1 C16 H163 SING N N 38 
HK1 C12 H9   SING N N 39 
HK1 C14 H143 SING N N 40 
HK1 C14 H141 SING N N 41 
HK1 C14 H142 SING N N 42 
# 
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 
HK1 SMILES           ACDLabs              12.01 "Oc1ccc(cc1)c2c4c(nn2)c3cc(OC)c(OC)cc3C4"                                                                                       
HK1 InChI            InChI                1.03  "InChI=1S/C18H16N2O3/c1-22-15-8-11-7-14-17(10-3-5-12(21)6-4-10)19-20-18(14)13(11)9-16(15)23-2/h3-6,8-9,21H,7H2,1-2H3,(H,19,20)" 
HK1 InChIKey         InChI                1.03  YXCSLEHSWRLDHG-UHFFFAOYSA-N                                                                                                     
HK1 SMILES_CANONICAL CACTVS               3.370 "COc1cc2Cc3c([nH]nc3c2cc1OC)c4ccc(O)cc4"                                                                                        
HK1 SMILES           CACTVS               3.370 "COc1cc2Cc3c([nH]nc3c2cc1OC)c4ccc(O)cc4"                                                                                        
HK1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc2c(cc1OC)-c3c(c([nH]n3)c4ccc(cc4)O)C2"                                                                                   
HK1 SMILES           "OpenEye OEToolkits" 1.7.6 "COc1cc2c(cc1OC)-c3c(c([nH]n3)c4ccc(cc4)O)C2"                                                                                   
# 
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 
HK1 "SYSTEMATIC NAME" ACDLabs              12.01 "4-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)phenol" 
HK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)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 
HK1 "Create component" 2012-06-28 RCSB 
# 
