data_IDK # _chem_comp.id IDK _chem_comp.name "N-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-11 _chem_comp.pdbx_modified_date 2016-03-04 _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 410.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IDK _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 5I3R _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 IDK C8 C1 C 0 1 Y N N 12.259 48.909 20.098 0.944 -1.377 0.034 C8 IDK 1 IDK C5 C2 C 0 1 Y N N 11.209 51.503 20.235 3.632 -2.060 0.012 C5 IDK 2 IDK C6 C3 C 0 1 Y N N 11.019 50.618 21.275 2.726 -2.803 -0.720 C6 IDK 3 IDK N1 N1 N 0 1 N N N 13.845 42.243 19.202 -5.478 0.714 0.471 N1 IDK 4 IDK C2 C4 C 0 1 N N N 15.719 53.070 19.058 6.360 1.834 -1.242 C2 IDK 5 IDK N3 N2 N 0 1 Y N N 11.556 44.066 21.040 -3.864 -1.962 -1.270 N3 IDK 6 IDK C4 C5 C 0 1 Y N N 11.968 51.131 19.135 3.200 -0.971 0.761 C4 IDK 7 IDK O2 O1 O 0 1 N N N 13.176 53.246 16.228 6.093 -0.987 0.299 O2 IDK 8 IDK S S1 S 0 1 N N N 13.662 52.593 17.405 5.562 0.223 0.820 S IDK 9 IDK O1 O2 O 0 1 N N N 14.464 51.409 17.274 6.232 0.933 1.853 O1 IDK 10 IDK C3 C6 C 0 1 N N N 14.588 53.796 18.326 5.098 1.347 -0.527 C3 IDK 11 IDK C1 C7 C 0 1 N N N 15.345 52.492 20.358 6.672 3.331 -1.183 C1 IDK 12 IDK C C8 C 0 1 N N N 16.229 53.670 20.309 6.176 2.703 -2.487 C IDK 13 IDK N N3 N 0 1 N N N 12.343 52.258 18.334 4.120 -0.223 1.500 N IDK 14 IDK C9 C9 C 0 1 Y N N 12.485 49.830 19.063 1.857 -0.628 0.773 C9 IDK 15 IDK C7 C10 C 0 1 Y N N 11.542 49.341 21.213 1.386 -2.467 -0.713 C7 IDK 16 IDK C10 C11 C 0 1 Y N N 12.612 47.467 19.965 -0.495 -1.019 0.048 C10 IDK 17 IDK C20 C12 C 0 1 Y N N 11.871 46.518 20.679 -1.400 -1.773 -0.686 C20 IDK 18 IDK C19 C13 C 0 1 Y N N 12.193 45.173 20.586 -2.749 -1.434 -0.670 C19 IDK 19 IDK C13 C14 C 0 1 Y N N 13.284 44.726 19.818 -3.180 -0.329 0.090 C13 IDK 20 IDK C12 C15 C 0 1 Y N N 13.997 45.668 19.064 -2.252 0.419 0.824 C12 IDK 21 IDK C11 C16 C 0 1 Y N N 13.672 47.021 19.157 -0.933 0.078 0.801 C11 IDK 22 IDK N2 N4 N 0 1 Y N N 11.880 42.952 20.320 -4.983 -1.207 -0.904 N2 IDK 23 IDK C14 C17 C 0 1 Y N N 13.007 43.278 19.701 -4.628 -0.240 -0.100 C14 IDK 24 IDK C15 C18 C 0 1 N N N 15.061 42.294 18.580 -6.800 0.681 0.209 C15 IDK 25 IDK O O3 O 0 1 N N N 15.678 43.338 18.376 -7.252 -0.176 -0.521 O IDK 26 IDK C16 C19 C 0 1 N N N 15.602 40.925 18.144 -7.716 1.708 0.824 C16 IDK 27 IDK C18 C20 C 0 1 N N N 17.073 40.788 17.847 -9.205 1.618 0.487 C18 IDK 28 IDK C17 C21 C 0 1 N N N 16.106 40.787 16.731 -8.351 2.738 -0.112 C17 IDK 29 IDK H1 H1 H 0 1 N N N 10.766 52.487 20.277 4.679 -2.327 0.004 H1 IDK 30 IDK H2 H2 H 0 1 N N N 10.457 50.925 22.145 3.066 -3.648 -1.300 H2 IDK 31 IDK H3 H3 H 0 1 N N N 16.431 52.510 18.434 7.204 1.144 -1.230 H3 IDK 32 IDK H4 H4 H 0 1 N N N 10.922 44.065 21.813 -3.874 -2.733 -1.857 H4 IDK 33 IDK H5 H5 H 0 1 N N N 15.009 54.546 17.641 4.559 2.201 -0.118 H5 IDK 34 IDK H6 H6 H 0 1 N N N 13.931 54.293 19.055 4.460 0.820 -1.236 H6 IDK 35 IDK H7 H7 H 0 1 N N N 14.314 52.594 20.728 5.977 3.968 -0.635 H7 IDK 36 IDK H8 H8 H 0 1 N N N 15.749 51.515 20.661 7.720 3.625 -1.133 H8 IDK 37 IDK H9 H9 H 0 1 N N N 17.292 53.572 20.573 6.898 2.585 -3.295 H9 IDK 38 IDK H10 H10 H 0 1 N N N 15.858 54.651 20.640 5.155 2.928 -2.797 H10 IDK 39 IDK H11 H11 H 0 1 N N N 12.321 53.018 18.983 3.913 0.034 2.412 H11 IDK 40 IDK H12 H12 H 0 1 N N N 13.064 49.533 18.201 1.519 0.218 1.353 H12 IDK 41 IDK H13 H13 H 0 1 N N N 11.393 48.666 22.042 0.681 -3.050 -1.286 H13 IDK 42 IDK H14 H14 H 0 1 N N N 11.048 46.834 21.303 -1.059 -2.617 -1.266 H14 IDK 43 IDK H15 H15 H 0 1 N N N 14.796 45.347 18.412 -2.581 1.266 1.407 H15 IDK 44 IDK H16 H16 H 0 1 N N N 14.248 47.742 18.596 -0.220 0.657 1.368 H16 IDK 45 IDK H18 H18 H 0 1 N N N 15.102 40.046 18.578 -7.446 2.038 1.827 H18 IDK 46 IDK H19 H19 H 0 1 N N N 17.602 39.862 18.115 -9.523 0.816 -0.180 H19 IDK 47 IDK H20 H20 H 0 1 N N N 17.744 41.648 17.990 -9.915 1.889 1.268 H20 IDK 48 IDK H21 H21 H 0 1 N N N 16.059 41.646 16.046 -8.499 3.746 0.276 H21 IDK 49 IDK H22 H22 H 0 1 N N N 15.917 39.860 16.170 -8.107 2.673 -1.172 H22 IDK 50 IDK H23 H23 H 0 1 N N N 13.482 41.320 19.328 -5.116 1.399 1.055 H23 IDK 51 # 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 IDK O2 S DOUB N N 1 IDK C17 C18 SING N N 2 IDK C17 C16 SING N N 3 IDK O1 S DOUB N N 4 IDK S C3 SING N N 5 IDK S N SING N N 6 IDK C18 C16 SING N N 7 IDK C16 C15 SING N N 8 IDK C3 C2 SING N N 9 IDK N C4 SING N N 10 IDK O C15 DOUB N N 11 IDK C15 N1 SING N N 12 IDK C2 C SING N N 13 IDK C2 C1 SING N N 14 IDK C9 C4 DOUB Y N 15 IDK C9 C8 SING Y N 16 IDK C12 C11 DOUB Y N 17 IDK C12 C13 SING Y N 18 IDK C4 C5 SING Y N 19 IDK C11 C10 SING Y N 20 IDK N1 C14 SING N N 21 IDK C14 C13 SING Y N 22 IDK C14 N2 DOUB Y N 23 IDK C13 C19 DOUB Y N 24 IDK C10 C8 SING N N 25 IDK C10 C20 DOUB Y N 26 IDK C8 C7 DOUB Y N 27 IDK C5 C6 DOUB Y N 28 IDK C C1 SING N N 29 IDK N2 N3 SING Y N 30 IDK C19 C20 SING Y N 31 IDK C19 N3 SING Y N 32 IDK C7 C6 SING Y N 33 IDK C5 H1 SING N N 34 IDK C6 H2 SING N N 35 IDK C2 H3 SING N N 36 IDK N3 H4 SING N N 37 IDK C3 H5 SING N N 38 IDK C3 H6 SING N N 39 IDK C1 H7 SING N N 40 IDK C1 H8 SING N N 41 IDK C H9 SING N N 42 IDK C H10 SING N N 43 IDK N H11 SING N N 44 IDK C9 H12 SING N N 45 IDK C7 H13 SING N N 46 IDK C20 H14 SING N N 47 IDK C12 H15 SING N N 48 IDK C11 H16 SING N N 49 IDK C16 H18 SING N N 50 IDK C18 H19 SING N N 51 IDK C18 H20 SING N N 52 IDK C17 H21 SING N N 53 IDK C17 H22 SING N N 54 IDK N1 H23 SING N N 55 # 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 IDK SMILES ACDLabs 12.01 "c2(cccc(NS(=O)(CC1CC1)=O)c2)c5cc4nnc(NC(=O)C3CC3)c4cc5" IDK InChI InChI 1.03 "InChI=1S/C21H22N4O3S/c26-21(14-6-7-14)22-20-18-9-8-16(11-19(18)23-24-20)15-2-1-3-17(10-15)25-29(27,28)12-13-4-5-13/h1-3,8-11,13-14,25H,4-7,12H2,(H2,22,23,24,26)" IDK InChIKey InChI 1.03 USXZHEGWWNBLBI-UHFFFAOYSA-N IDK SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1n[nH]c2cc(ccc12)c3cccc(N[S](=O)(=O)CC4CC4)c3)C5CC5" IDK SMILES CACTVS 3.385 "O=C(Nc1n[nH]c2cc(ccc12)c3cccc(N[S](=O)(=O)CC4CC4)c3)C5CC5" IDK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)NS(=O)(=O)CC2CC2)c3ccc4c(c3)[nH]nc4NC(=O)C5CC5" IDK SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)NS(=O)(=O)CC2CC2)c3ccc4c(c3)[nH]nc4NC(=O)C5CC5" # 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 IDK "SYSTEMATIC NAME" ACDLabs 12.01 "N-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]cyclopropanecarboxamide" IDK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[6-[3-(cyclopropylmethylsulfonylamino)phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IDK "Create component" 2016-02-11 RCSB IDK "Initial release" 2016-03-09 RCSB #