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 2011-06-04 _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 Y 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 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" EI1 InChI InChI 1.03 "InChI=1S/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 1.03 XBMVVMYGKMGLJX-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EI1 "Create component" 2007-06-28 RCSB EI1 "Modify aromatic_flag" 2011-06-04 RCSB EI1 "Modify descriptor" 2011-06-04 RCSB #