data_EI1
# 
_chem_comp.id                                    EI1 
_chem_comp.name                                  3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        254.284 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EI1 
_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        ? 
_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 
EI1 CAA  CAA  C 0 1 N N N 24.092 -1.255 6.727  -0.161 -2.658 1.256  CAA  EI1 1  
EI1 CAK  CAK  C 0 1 N N N 24.776 -2.494 6.218  0.118  -2.149 -0.160 CAK  EI1 2  
EI1 CAP  CAP  C 0 1 Y N N 24.173 -3.715 6.911  0.549  -0.706 -0.100 CAP  EI1 3  
EI1 CAR  CAR  C 0 1 Y N N 24.590 -4.220 8.135  1.852  -0.246 -0.082 CAR  EI1 4  
EI1 CAJ  CAJ  C 0 1 Y N N 25.581 -3.857 9.067  3.123  -0.860 -0.108 CAJ  EI1 5  
EI1 CAN  CAN  C 0 1 Y N N 25.738 -4.619 10.229 4.242  -0.086 -0.077 CAN  EI1 6  
EI1 OAC  OAC  O 0 1 N N N 26.689 -4.304 11.143 5.463  -0.684 -0.103 OAC  EI1 7  
EI1 CAH  CAH  C 0 1 Y N N 24.912 -5.725 10.445 4.166  1.311  -0.018 CAH  EI1 8  
EI1 CAI  CAI  C 0 1 Y N N 23.930 -6.073 9.510  2.976  1.961  0.011  CAI  EI1 9  
EI1 CAQ  CAQ  C 0 1 Y N N 23.768 -5.321 8.347  1.775  1.222  -0.020 CAQ  EI1 10 
EI1 NAL  NAL  N 0 1 Y N N 22.932 -5.408 7.295  0.491  1.537  -0.006 NAL  EI1 11 
EI1 NAS  NAS  N 0 1 Y N N 23.170 -4.500 6.476  -0.266 0.361  -0.060 NAS  EI1 12 
EI1 CAO  CAO  C 0 1 Y N N 22.488 -4.312 5.320  -1.667 0.306  -0.069 CAO  EI1 13 
EI1 CAF  CAF  C 0 1 Y N N 23.126 -3.950 4.137  -2.399 1.097  0.807  CAF  EI1 14 
EI1 CAD  CAD  C 0 1 Y N N 22.415 -3.715 2.952  -3.778 1.041  0.798  CAD  EI1 15 
EI1 CAM  CAM  C 0 1 Y N N 21.031 -3.874 2.945  -4.433 0.196  -0.086 CAM  EI1 16 
EI1 OAB  OAB  O 0 1 N N N 20.385 -3.690 1.912  -5.791 0.142  -0.095 OAB  EI1 17 
EI1 CAE  CAE  C 0 1 Y N N 20.379 -4.228 4.128  -3.702 -0.595 -0.962 CAE  EI1 18 
EI1 CAG  CAG  C 0 1 Y N N 21.101 -4.437 5.304  -2.323 -0.536 -0.957 CAG  EI1 19 
EI1 HAA1 1HAA H 0 0 N N N 23.925 -1.347 7.810  -0.958 -2.065 1.704  HAA1 EI1 20 
EI1 HAA2 2HAA H 0 0 N N N 24.725 -0.378 6.527  -0.466 -3.704 1.213  HAA2 EI1 21 
EI1 HAA3 3HAA H 0 0 N N N 23.125 -1.134 6.216  0.743  -2.568 1.859  HAA3 EI1 22 
EI1 HAK1 1HAK H 0 0 N N N 24.630 -2.577 5.131  0.911  -2.747 -0.611 HAK1 EI1 23 
EI1 HAK2 2HAK H 0 0 N N N 25.853 -2.439 6.433  -0.787 -2.234 -0.761 HAK2 EI1 24 
EI1 HAJ  HAJ  H 0 1 N N N 26.213 -3.000 8.887  3.206  -1.936 -0.154 HAJ  EI1 25 
EI1 HOAC HOAC H 0 0 N N N 27.532 -4.230 10.711 5.815  -0.820 -0.993 HOAC EI1 26 
EI1 HAH  HAH  H 0 1 N N N 25.032 -6.316 11.341 5.080  1.886  0.006  HAH  EI1 27 
EI1 HAI  HAI  H 0 1 N N N 23.295 -6.928 9.690  2.948  3.040  0.057  HAI  EI1 28 
EI1 HAF  HAF  H 0 1 N N N 24.201 -3.847 4.132  -1.889 1.754  1.495  HAF  EI1 29 
EI1 HAD  HAD  H 0 1 N N N 22.934 -3.414 2.054  -4.348 1.656  1.479  HAD  EI1 30 
EI1 HOAB HOAB H 0 0 N N N 19.459 -3.643 2.121  -6.206 0.772  -0.699 HOAB EI1 31 
EI1 HAE  HAE  H 0 1 N N N 19.305 -4.341 4.133  -4.213 -1.253 -1.650 HAE  EI1 32 
EI1 HAG  HAG  H 0 1 N N N 20.578 -4.699 6.212  -1.754 -1.148 -1.642 HAG  EI1 33 
# 
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 
EI1 CAA CAK  SING N N 1  
EI1 CAA HAA1 SING N N 2  
EI1 CAA HAA2 SING N N 3  
EI1 CAA HAA3 SING N N 4  
EI1 CAK CAP  SING N N 5  
EI1 CAK HAK1 SING N N 6  
EI1 CAK HAK2 SING N N 7  
EI1 CAP NAS  SING Y N 8  
EI1 CAP CAR  DOUB Y N 9  
EI1 CAR CAQ  SING Y N 10 
EI1 CAR CAJ  SING Y N 11 
EI1 CAJ CAN  DOUB Y N 12 
EI1 CAJ HAJ  SING N N 13 
EI1 CAN CAH  SING Y N 14 
EI1 CAN OAC  SING N N 15 
EI1 OAC HOAC SING N N 16 
EI1 CAH CAI  DOUB Y N 17 
EI1 CAH HAH  SING N N 18 
EI1 CAI CAQ  SING Y N 19 
EI1 CAI HAI  SING N N 20 
EI1 CAQ NAL  DOUB Y N 21 
EI1 NAL NAS  SING Y N 22 
EI1 NAS CAO  SING N N 23 
EI1 CAO CAF  DOUB Y N 24 
EI1 CAO CAG  SING Y N 25 
EI1 CAF CAD  SING Y N 26 
EI1 CAF HAF  SING N N 27 
EI1 CAD CAM  DOUB Y N 28 
EI1 CAD HAD  SING N N 29 
EI1 CAM OAB  SING N N 30 
EI1 CAM CAE  SING Y N 31 
EI1 OAB HOAB SING N N 32 
EI1 CAE CAG  DOUB Y N 33 
EI1 CAE HAE  SING N N 34 
EI1 CAG HAG  SING N N 35 
# 
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 
EI1 SMILES           ACDLabs              10.04 Oc3ccc(n2nc1ccc(O)cc1c2CC)cc3                                                                    
EI1 InChI            InChI                1.02b InChI=1/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3 
EI1 InChIKey         InChI                1.02b XBMVVMYGKMGLJX-UHFFFAOYAO                                                                        
EI1 SMILES_CANONICAL CACTVS               3.341 CCc1n(nc2ccc(O)cc12)c3ccc(O)cc3                                                                  
EI1 SMILES           CACTVS               3.341 CCc1n(nc2ccc(O)cc12)c3ccc(O)cc3                                                                  
EI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1c2cc(ccc2nn1c3ccc(cc3)O)O                                                                    
EI1 SMILES           "OpenEye OEToolkits" 1.5.0 CCc1c2cc(ccc2nn1c3ccc(cc3)O)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 
EI1 "SYSTEMATIC NAME" ACDLabs              10.04 3-ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol 
EI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-ethyl-2-(4-hydroxyphenyl)indazol-5-ol     
# 
