data_OFI # _chem_comp.id OFI _chem_comp.name "N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 295.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OFI _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 3LAU _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 OFI C1 C1 C 0 1 Y N N -5.551 -8.093 18.746 -0.753 0.066 -0.010 C1 OFI 1 OFI C2 C2 C 0 1 Y N N -5.288 -8.474 17.367 -0.024 -1.139 -0.009 C2 OFI 2 OFI C3 C3 C 0 1 Y N N -5.224 -9.283 19.562 -2.167 -0.309 -0.004 C3 OFI 3 OFI C4 C4 C 0 1 Y N N -6.007 -6.783 18.972 -0.077 1.292 -0.010 C4 OFI 4 OFI C5 C5 C 0 1 Y N N -5.482 -7.579 16.316 1.366 -1.101 -0.009 C5 OFI 5 OFI N6 N6 N 0 1 Y N N -4.864 -9.781 17.460 -0.943 -2.158 -0.009 N6 OFI 6 OFI N7 N7 N 0 1 Y N N -4.832 -10.229 18.722 -2.231 -1.614 -0.001 N7 OFI 7 OFI N8 N8 N 0 1 N N N -5.327 -9.355 21.043 -3.255 0.571 -0.002 N8 OFI 8 OFI C9 C9 C 0 1 Y N N -6.201 -5.875 17.888 1.285 1.317 -0.010 C9 OFI 9 OFI C10 C10 C 0 1 Y N N -5.938 -6.255 16.552 2.018 0.124 -0.009 C10 OFI 10 OFI C11 C11 C 0 1 N N N -6.274 -8.893 21.891 -4.513 0.087 0.004 C11 OFI 11 OFI C12 C12 C 0 1 Y N N -6.125 -5.281 15.428 3.501 0.169 -0.009 C12 OFI 12 OFI C13 C13 C 0 1 N N N -5.920 -9.200 23.353 -5.685 1.035 0.005 C13 OFI 13 OFI O14 O14 O 0 1 N N N -7.302 -8.284 21.591 -4.702 -1.111 0.007 O14 OFI 14 OFI C15 C15 C 0 1 Y N N -7.347 -5.167 14.732 4.162 1.397 -0.009 C15 OFI 15 OFI C16 C16 C 0 1 Y N N -5.056 -4.436 15.037 4.236 -1.015 -0.002 C16 OFI 16 OFI C17 C17 C 0 1 N N N -7.078 -9.854 24.111 -6.989 0.235 0.012 C17 OFI 17 OFI C18 C18 C 0 1 Y N N -7.500 -4.232 13.675 5.540 1.436 -0.008 C18 OFI 18 OFI C19 C19 C 0 1 Y N N -5.199 -3.500 13.983 5.614 -0.970 -0.001 C19 OFI 19 OFI C20 C20 C 0 1 N N N -6.709 -10.151 25.571 -8.178 1.197 0.014 C20 OFI 20 OFI C21 C21 C 0 1 Y N N -6.427 -3.395 13.298 6.270 0.254 -0.007 C21 OFI 21 OFI O22 O22 O 0 1 N N N -6.603 -2.494 12.273 7.628 0.296 -0.007 O22 OFI 22 OFI H4 H4 H 0 1 N N N -6.214 -6.458 19.981 -0.634 2.217 -0.010 H4 OFI 23 OFI H5 H5 H 0 1 N N N -5.282 -7.898 15.304 1.934 -2.019 -0.009 H5 OFI 24 OFI HN8 HN8 H 0 1 N N N -4.566 -9.826 21.489 -3.104 1.529 -0.005 HN8 OFI 25 OFI H9 H9 H 0 1 N N N -6.556 -4.876 18.093 1.804 2.265 -0.010 H9 OFI 26 OFI H13 H13 H 0 1 N N N -5.062 -9.888 23.367 -5.641 1.665 0.894 H13 OFI 27 OFI H13A H13A H 0 0 N N N -5.664 -8.256 23.855 -5.647 1.661 -0.886 H13A OFI 28 OFI H15 H15 H 0 1 N N N -8.178 -5.800 15.007 3.595 2.316 -0.010 H15 OFI 29 OFI H16 H16 H 0 1 N N N -4.111 -4.507 15.554 3.727 -1.967 0.002 H16 OFI 30 OFI H17 H17 H 0 1 N N N -7.939 -9.170 24.097 -7.032 -0.396 -0.877 H17 OFI 31 OFI H17A H17A H 0 0 N N N -7.336 -10.800 23.613 -7.026 -0.391 0.903 H17A OFI 32 OFI H18 H18 H 0 1 N N N -8.444 -4.160 13.155 6.053 2.386 -0.008 H18 OFI 33 OFI H19 H19 H 0 1 N N N -4.369 -2.868 13.705 6.184 -1.887 0.004 H19 OFI 34 OFI H20 H20 H 0 1 N N N -7.566 -10.619 26.078 -8.134 1.827 0.902 H20 OFI 35 OFI H20A H20A H 0 0 N N N -5.848 -10.835 25.600 -8.140 1.823 -0.878 H20A OFI 36 OFI H20B H20B H 0 0 N N N -6.449 -9.212 26.082 -9.107 0.626 0.018 H20B OFI 37 OFI HO22 HO22 H 0 0 N N N -5.799 -2.007 12.137 8.021 0.308 0.877 HO22 OFI 38 OFI HN6 HN6 H 0 1 N N N -4.607 -10.337 16.669 -0.732 -3.105 -0.009 HN6 OFI 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 OFI C1 C2 DOUB Y N 1 OFI C1 C4 SING Y N 2 OFI C1 C3 SING Y N 3 OFI C5 C2 SING Y N 4 OFI C2 N6 SING Y N 5 OFI N7 C3 DOUB Y N 6 OFI C3 N8 SING N N 7 OFI C9 C4 DOUB Y N 8 OFI C4 H4 SING N N 9 OFI C5 C10 DOUB Y N 10 OFI C5 H5 SING N N 11 OFI N6 N7 SING Y N 12 OFI N8 C11 SING N N 13 OFI N8 HN8 SING N N 14 OFI C10 C9 SING Y N 15 OFI C9 H9 SING N N 16 OFI C12 C10 SING Y N 17 OFI O14 C11 DOUB N N 18 OFI C11 C13 SING N N 19 OFI C15 C12 DOUB Y N 20 OFI C16 C12 SING Y N 21 OFI C13 C17 SING N N 22 OFI C13 H13 SING N N 23 OFI C13 H13A SING N N 24 OFI C18 C15 SING Y N 25 OFI C15 H15 SING N N 26 OFI C19 C16 DOUB Y N 27 OFI C16 H16 SING N N 28 OFI C17 C20 SING N N 29 OFI C17 H17 SING N N 30 OFI C17 H17A SING N N 31 OFI C21 C18 DOUB Y N 32 OFI C18 H18 SING N N 33 OFI C21 C19 SING Y N 34 OFI C19 H19 SING N N 35 OFI C20 H20 SING N N 36 OFI C20 H20A SING N N 37 OFI C20 H20B SING N N 38 OFI O22 C21 SING N N 39 OFI O22 HO22 SING N N 40 OFI N6 HN6 SING N N 41 # 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 OFI SMILES_CANONICAL CACTVS 3.352 "CCCC(=O)Nc1n[nH]c2cc(ccc12)c3ccc(O)cc3" OFI SMILES CACTVS 3.352 "CCCC(=O)Nc1n[nH]c2cc(ccc12)c3ccc(O)cc3" OFI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC(=O)Nc1c2ccc(cc2[nH]n1)c3ccc(cc3)O" OFI SMILES "OpenEye OEToolkits" 1.7.0 "CCCC(=O)Nc1c2ccc(cc2[nH]n1)c3ccc(cc3)O" OFI InChI InChI 1.03 "InChI=1S/C17H17N3O2/c1-2-3-16(22)18-17-14-9-6-12(10-15(14)19-20-17)11-4-7-13(21)8-5-11/h4-10,21H,2-3H2,1H3,(H2,18,19,20,22)" OFI InChIKey InChI 1.03 VCIZMGNKKFEEHA-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 OFI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OFI "Create component" 2010-01-20 RCSB OFI "Modify aromatic_flag" 2011-06-04 RCSB OFI "Modify descriptor" 2011-06-04 RCSB #