data_HH6 # _chem_comp.id HH6 _chem_comp.name "3-(4-hydroxyphenyl)-1H-indazol-6-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-04 _chem_comp.pdbx_modified_date 2012-06-22 _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 226.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HH6 _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 4EEH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 HH6 C1 C1 C 0 1 Y N N 64.515 33.873 25.238 1.157 0.100 -0.006 C1 HH6 1 HH6 C2 C2 C 0 1 Y N N 64.026 34.590 24.058 -0.063 0.910 -0.105 C2 HH6 2 HH6 C3 C3 C 0 1 Y N N 63.364 33.299 25.860 2.235 0.999 -0.100 C3 HH6 3 HH6 C4 C4 C 0 1 Y N N 65.797 33.642 25.795 1.401 -1.267 0.144 C4 HH6 4 HH6 C5 C5 C 0 1 Y N N 64.763 35.494 23.128 -1.455 0.404 -0.062 C5 HH6 5 HH6 N6 N6 N 0 1 Y N N 62.733 34.389 24.006 0.303 2.162 -0.237 N6 HH6 6 HH6 N7 N7 N 0 1 Y N N 62.264 33.684 25.137 1.698 2.254 -0.239 N7 HH6 7 HH6 C8 C8 C 0 1 Y N N 63.511 32.547 27.034 3.539 0.514 -0.042 C8 HH6 8 HH6 C9 C9 C 0 1 Y N N 65.924 32.859 26.927 2.685 -1.726 0.199 C9 HH6 9 HH6 C10 C10 C 0 1 Y N N 64.092 36.036 22.018 -1.766 -0.835 -0.623 C10 HH6 10 HH6 C11 C11 C 0 1 Y N N 66.062 35.950 23.433 -2.457 1.163 0.543 C11 HH6 11 HH6 C12 C12 C 0 1 Y N N 64.771 32.360 27.567 3.758 -0.842 0.107 C12 HH6 12 HH6 C13 C13 C 0 1 Y N N 64.741 36.945 21.193 -3.062 -1.305 -0.577 C13 HH6 13 HH6 C14 C14 C 0 1 Y N N 66.716 36.831 22.590 -3.751 0.689 0.580 C14 HH6 14 HH6 O15 O15 O 0 1 N N N 64.869 31.664 28.716 5.030 -1.317 0.163 O15 HH6 15 HH6 C16 C16 C 0 1 Y N N 66.052 37.341 21.472 -4.056 -0.547 0.026 C16 HH6 16 HH6 O17 O17 O 0 1 N N N 66.684 38.227 20.657 -5.332 -1.013 0.069 O17 HH6 17 HH6 H1 H1 H 0 1 N N N 66.673 34.077 25.336 0.575 -1.959 0.217 H1 HH6 18 HH6 H3 H3 H 0 1 N N N 62.646 32.118 27.517 4.375 1.194 -0.114 H3 HH6 19 HH6 H4 H4 H 0 1 N N N 66.904 32.630 27.320 2.871 -2.784 0.315 H4 HH6 20 HH6 H5 H5 H 0 1 N N N 63.073 35.746 21.807 -0.993 -1.425 -1.093 H5 HH6 21 HH6 H6 H6 H 0 1 N N N 66.551 35.608 24.333 -2.218 2.121 0.981 H6 HH6 22 HH6 H7 H7 H 0 1 N N N 64.230 37.348 20.331 -3.302 -2.266 -1.008 H7 HH6 23 HH6 H8 H8 H 0 1 N N N 67.735 37.123 22.796 -4.527 1.277 1.049 H8 HH6 24 HH6 H9 H9 H 0 1 N N N 64.002 31.406 29.006 5.395 -1.358 1.057 H9 HH6 25 HH6 H10 H10 H 0 1 N N N 67.561 38.389 20.984 -5.531 -1.540 0.855 H10 HH6 26 HH6 H2 H2 H 0 1 N N N 61.308 33.500 25.367 2.206 3.076 -0.324 H2 HH6 27 # 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 HH6 O17 C16 SING N N 1 HH6 C13 C16 DOUB Y N 2 HH6 C13 C10 SING Y N 3 HH6 C16 C14 SING Y N 4 HH6 C10 C5 DOUB Y N 5 HH6 C14 C11 DOUB Y N 6 HH6 C5 C11 SING Y N 7 HH6 C5 C2 SING N N 8 HH6 N6 C2 DOUB Y N 9 HH6 N6 N7 SING Y N 10 HH6 C2 C1 SING Y N 11 HH6 N7 C3 SING Y N 12 HH6 C1 C4 DOUB Y N 13 HH6 C1 C3 SING Y N 14 HH6 C4 C9 SING Y N 15 HH6 C3 C8 DOUB Y N 16 HH6 C9 C12 DOUB Y N 17 HH6 C8 C12 SING Y N 18 HH6 C12 O15 SING N N 19 HH6 C4 H1 SING N N 20 HH6 C8 H3 SING N N 21 HH6 C9 H4 SING N N 22 HH6 C10 H5 SING N N 23 HH6 C11 H6 SING N N 24 HH6 C13 H7 SING N N 25 HH6 C14 H8 SING N N 26 HH6 O15 H9 SING N N 27 HH6 O17 H10 SING N N 28 HH6 N7 H2 SING N N 29 # 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 HH6 SMILES ACDLabs 12.01 "n2c(c1ccc(O)cc1n2)c3ccc(O)cc3" HH6 InChI InChI 1.03 "InChI=1S/C13H10N2O2/c16-9-3-1-8(2-4-9)13-11-6-5-10(17)7-12(11)14-15-13/h1-7,16-17H,(H,14,15)" HH6 InChIKey InChI 1.03 MUAYFXCYAHFDBS-UHFFFAOYSA-N HH6 SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(cc1)c2n[nH]c3cc(O)ccc23" HH6 SMILES CACTVS 3.370 "Oc1ccc(cc1)c2n[nH]c3cc(O)ccc23" HH6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c3ccc(cc3[nH]n2)O)O" HH6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c3ccc(cc3[nH]n2)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 HH6 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-hydroxyphenyl)-1H-indazol-6-ol" HH6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(4-hydroxyphenyl)-1H-indazol-6-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 HH6 "Create component" 2012-04-04 PDBJ #