data_A28 # _chem_comp.id A28 _chem_comp.name "N-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 F2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-22 _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 315.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A28 _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 3LFQ _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 A28 C1 C1 C 0 1 Y N N 40.015 -8.624 24.725 1.998 0.033 -0.018 C1 A28 1 A28 C2 C2 C 0 1 Y N N 39.343 -8.681 23.493 2.372 -1.318 -0.056 C2 A28 2 A28 C3 C3 C 0 1 Y N N 39.755 -9.573 22.496 1.414 -2.307 -0.073 C3 A28 3 A28 C4 C4 C 0 1 Y N N 41.135 -9.456 24.921 0.657 0.385 0.004 C4 A28 4 A28 N5 N5 N 0 1 Y N N 41.472 -11.296 21.925 -1.097 -2.704 -0.061 N5 A28 5 A28 N6 N6 N 0 1 Y N N 42.409 -11.833 22.527 -2.194 -1.837 -0.029 N6 A28 6 A28 C7 C7 C 0 1 Y N N 42.516 -11.337 23.759 -1.784 -0.597 -0.007 C7 A28 7 A28 C8 C8 C 0 1 Y N N 41.516 -10.381 23.931 -0.319 -0.613 -0.019 C8 A28 8 A28 C9 C9 C 0 1 Y N N 40.837 -10.424 22.716 0.060 -1.968 -0.052 C9 A28 9 A28 C10 C10 C 0 1 Y N N 39.658 -7.648 25.674 3.040 1.088 0.006 C10 A28 10 A28 C11 C11 C 0 1 Y N N 38.329 -7.446 26.074 4.090 1.014 0.919 C11 A28 11 A28 C12 C12 C 0 1 Y N N 38.009 -6.448 27.000 5.057 1.999 0.937 C12 A28 12 A28 C13 C13 C 0 1 Y N N 39.008 -5.627 27.525 4.985 3.058 0.051 C13 A28 13 A28 C14 C14 C 0 1 Y N N 40.330 -5.807 27.117 3.945 3.137 -0.858 C14 A28 14 A28 C15 C15 C 0 1 Y N N 40.643 -6.799 26.184 2.976 2.155 -0.888 C15 A28 15 A28 F16 F16 F 0 1 N N N 38.298 -7.874 23.231 3.681 -1.651 -0.076 F16 A28 16 A28 F17 F17 F 0 1 N N N 39.082 -9.620 21.331 1.784 -3.606 -0.110 F17 A28 17 A28 N18 N18 N 0 1 N N N 43.543 -11.651 24.564 -2.597 0.541 0.027 N18 A28 18 A28 C19 C19 C 0 1 N N N 43.540 -11.661 25.909 -3.938 0.411 0.039 C19 A28 19 A28 C20 C20 C 0 1 N N N 44.874 -12.075 26.548 -4.814 1.637 0.076 C20 A28 20 A28 O21 O21 O 0 1 N N N 42.584 -11.385 26.629 -4.441 -0.693 0.021 O21 A28 21 A28 C22 C22 C 0 1 N N N 45.787 -10.865 26.740 -6.285 1.213 0.083 C22 A28 22 A28 C23 C23 C 0 1 N N N 46.797 -11.127 27.856 -7.174 2.457 0.120 C23 A28 23 A28 H4 H4 H 0 1 N N N 41.704 -9.384 25.836 0.370 1.426 0.037 H4 A28 24 A28 H11 H11 H 0 1 N N N 37.546 -8.066 25.663 4.147 0.188 1.612 H11 A28 25 A28 H12 H12 H 0 1 N N N 36.984 -6.312 27.310 5.871 1.942 1.645 H12 A28 26 A28 H13 H13 H 0 1 N N N 38.760 -4.858 28.242 5.744 3.826 0.068 H13 A28 27 A28 H14 H14 H 0 1 N N N 41.111 -5.180 27.522 3.894 3.966 -1.548 H14 A28 28 A28 H15 H15 H 0 1 N N N 41.664 -6.911 25.851 2.167 2.215 -1.601 H15 A28 29 A28 HN18 HN18 H 0 0 N N N 44.401 -11.904 24.117 -2.195 1.424 0.041 HN18 A28 30 A28 H20 H20 H 0 1 N N N 44.674 -12.532 27.529 -4.597 2.212 0.976 H20 A28 31 A28 H20A H20A H 0 0 N N N 45.375 -12.801 25.891 -4.618 2.250 -0.803 H20A A28 32 A28 H22 H22 H 0 1 N N N 46.329 -10.670 25.803 -6.502 0.638 -0.817 H22 A28 33 A28 H22A H22A H 0 0 N N N 45.175 -9.991 27.006 -6.481 0.599 0.963 H22A A28 34 A28 H23 H23 H 0 1 N N N 47.444 -10.246 27.979 -6.957 3.032 1.021 H23 A28 35 A28 H23A H23A H 0 0 N N N 46.261 -11.323 28.797 -6.977 3.071 -0.759 H23A A28 36 A28 H23B H23B H 0 0 N N N 47.412 -12.001 27.596 -8.221 2.155 0.126 H23B A28 37 A28 HN5 HN5 H 0 1 N N N 41.223 -11.488 20.976 -1.147 -3.672 -0.082 HN5 A28 38 # 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 A28 C2 C1 DOUB Y N 1 A28 C1 C4 SING Y N 2 A28 C1 C10 SING Y N 3 A28 C3 C2 SING Y N 4 A28 F16 C2 SING N N 5 A28 F17 C3 SING N N 6 A28 C3 C9 DOUB Y N 7 A28 C8 C4 DOUB Y N 8 A28 C4 H4 SING N N 9 A28 N5 N6 SING Y N 10 A28 N5 C9 SING Y N 11 A28 N6 C7 DOUB Y N 12 A28 C7 C8 SING Y N 13 A28 C7 N18 SING N N 14 A28 C9 C8 SING Y N 15 A28 C10 C11 DOUB Y N 16 A28 C10 C15 SING Y N 17 A28 C11 C12 SING Y N 18 A28 C11 H11 SING N N 19 A28 C12 C13 DOUB Y N 20 A28 C12 H12 SING N N 21 A28 C14 C13 SING Y N 22 A28 C13 H13 SING N N 23 A28 C15 C14 DOUB Y N 24 A28 C14 H14 SING N N 25 A28 C15 H15 SING N N 26 A28 N18 C19 SING N N 27 A28 N18 HN18 SING N N 28 A28 C19 C20 SING N N 29 A28 C19 O21 DOUB N N 30 A28 C20 C22 SING N N 31 A28 C20 H20 SING N N 32 A28 C20 H20A SING N N 33 A28 C22 C23 SING N N 34 A28 C22 H22 SING N N 35 A28 C22 H22A SING N N 36 A28 C23 H23 SING N N 37 A28 C23 H23A SING N N 38 A28 C23 H23B SING N N 39 A28 N5 HN5 SING N N 40 # 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 A28 SMILES_CANONICAL CACTVS 3.352 "CCCC(=O)Nc1n[nH]c2c(F)c(F)c(cc12)c3ccccc3" A28 SMILES CACTVS 3.352 "CCCC(=O)Nc1n[nH]c2c(F)c(F)c(cc12)c3ccccc3" A28 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC(=O)Nc1c2cc(c(c(c2[nH]n1)F)F)c3ccccc3" A28 SMILES "OpenEye OEToolkits" 1.7.0 "CCCC(=O)Nc1c2cc(c(c(c2[nH]n1)F)F)c3ccccc3" A28 InChI InChI 1.03 "InChI=1S/C17H15F2N3O/c1-2-6-13(23)20-17-12-9-11(10-7-4-3-5-8-10)14(18)15(19)16(12)21-22-17/h3-5,7-9H,2,6H2,1H3,(H2,20,21,22,23)" A28 InChIKey InChI 1.03 TZFLUWBMBJLZQO-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 A28 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-(6,7-difluoro-5-phenyl-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 A28 "Create component" 2010-01-22 RCSB A28 "Modify aromatic_flag" 2011-06-04 RCSB A28 "Modify descriptor" 2011-06-04 RCSB #