data_6BU # _chem_comp.id 6BU _chem_comp.name "N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 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 2016-03-04 _chem_comp.pdbx_modified_date 2016-06-24 _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 396.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6BU _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 5IKW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6BU C8 C1 C 0 1 Y N N -3.382 19.273 33.110 0.178 0.808 0.235 C8 6BU 1 6BU C5 C2 C 0 1 Y N N -4.797 19.787 35.486 2.895 0.262 0.166 C5 6BU 2 6BU C6 C3 C 0 1 Y N N -5.497 19.530 34.306 1.996 -0.709 0.621 C6 6BU 3 6BU N1 N1 N 0 1 Y N N -2.990 19.880 36.752 3.514 2.249 -0.641 N1 6BU 4 6BU C2 C4 C 0 1 N N N -8.747 20.339 37.991 7.521 -1.686 0.430 C2 6BU 5 6BU N3 N2 N 0 1 N N N -2.883 19.865 28.191 -4.410 -0.582 1.262 N3 6BU 6 6BU C4 C5 C 0 1 Y N N -5.126 19.899 36.922 4.349 0.299 0.006 C4 6BU 7 6BU O2 O1 O 0 1 N N N -7.846 19.197 36.067 6.980 0.483 -0.328 O2 6BU 8 6BU C3 C6 C 0 1 N N N -7.629 19.854 37.080 6.562 -0.569 0.108 C3 6BU 9 6BU C1 C7 C 0 1 N N N -10.072 20.696 37.366 8.231 -2.368 -0.742 C1 6BU 10 6BU C C8 C 0 1 N N N -9.953 19.454 38.160 9.009 -1.432 0.185 C 6BU 11 6BU N N3 N 0 1 N N N -6.377 20.238 37.470 5.239 -0.738 0.305 N 6BU 12 6BU N2 N4 N 0 1 Y N N -4.016 20.284 37.564 4.666 1.475 -0.467 N2 6BU 13 6BU C10 C9 C 0 1 Y N N -3.396 19.719 35.471 2.419 1.518 -0.257 C10 6BU 14 6BU C9 C10 C 0 1 Y N N -2.690 19.479 34.303 1.054 1.783 -0.219 C9 6BU 15 6BU C7 C11 C 0 1 Y N N -4.787 19.279 33.136 0.661 -0.438 0.653 C7 6BU 16 6BU C11 C12 C 0 1 Y N N -2.618 19.079 31.846 -1.278 1.089 0.283 C11 6BU 17 6BU C16 C13 C 0 1 Y N N -3.135 19.498 30.616 -2.161 0.118 0.749 C16 6BU 18 6BU C15 C14 C 0 1 Y N N -2.368 19.428 29.450 -3.520 0.389 0.797 C15 6BU 19 6BU C14 C15 C 0 1 Y N N -1.075 18.925 29.506 -3.997 1.626 0.381 C14 6BU 20 6BU C13 C16 C 0 1 Y N N -0.554 18.503 30.717 -3.119 2.589 -0.081 C13 6BU 21 6BU C12 C17 C 0 1 Y N N -1.315 18.577 31.873 -1.765 2.327 -0.132 C12 6BU 22 6BU S S1 S 0 1 N N N -4.101 19.146 27.388 -5.817 -0.879 0.440 S 6BU 23 6BU O O2 O 0 1 N N N -5.115 18.818 28.352 -6.464 -1.886 1.205 O 6BU 24 6BU O1 O3 O 0 1 N N N -4.401 20.014 26.282 -6.403 0.405 0.273 O1 6BU 25 6BU C17 C18 C 0 1 N N N -3.434 17.703 26.856 -5.274 -1.543 -1.159 C17 6BU 26 6BU C19 C19 C 0 1 N N N -3.529 16.424 27.627 -6.350 -1.815 -2.212 C19 6BU 27 6BU C18 C20 C 0 1 N N N -4.322 16.595 26.389 -5.396 -0.630 -2.381 C18 6BU 28 6BU H1 H1 H 0 1 N N N -6.577 19.526 34.301 2.360 -1.673 0.945 H1 6BU 29 6BU H2 H2 H 0 1 N N N -2.054 19.723 37.067 3.493 3.158 -0.980 H2 6BU 30 6BU H3 H3 H 0 1 N N N -8.441 20.929 38.868 7.250 -2.306 1.284 H3 6BU 31 6BU H4 H4 H 0 1 N N N -2.104 19.852 27.564 -4.205 -1.082 2.068 H4 6BU 32 6BU H6 H6 H 0 1 N N N -10.653 21.544 37.758 8.427 -3.437 -0.658 H6 6BU 33 6BU H7 H7 H 0 1 N N N -10.197 20.639 36.275 8.004 -2.008 -1.746 H7 6BU 34 6BU H8 H8 H 0 1 N N N -10.446 19.381 39.141 9.295 -0.456 -0.210 H8 6BU 35 6BU H9 H9 H 0 1 N N N -9.990 18.476 37.657 9.718 -1.885 0.878 H9 6BU 36 6BU H10 H10 H 0 1 N N N -6.345 20.849 38.261 4.905 -1.579 0.653 H10 6BU 37 6BU H12 H12 H 0 1 N N N -1.610 19.452 34.317 0.678 2.743 -0.541 H12 6BU 38 6BU H13 H13 H 0 1 N N N -5.330 19.084 32.223 -0.030 -1.190 1.005 H13 6BU 39 6BU H14 H14 H 0 1 N N N -4.143 19.882 30.566 -1.788 -0.843 1.071 H14 6BU 40 6BU H15 H15 H 0 1 N N N -0.478 18.863 28.608 -5.055 1.836 0.418 H15 6BU 41 6BU H16 H16 H 0 1 N N N 0.452 18.113 30.761 -3.494 3.549 -0.403 H16 6BU 42 6BU H17 H17 H 0 1 N N N -0.894 18.241 32.809 -1.082 3.084 -0.489 H17 6BU 43 6BU H18 H18 H 0 1 N N N -2.507 17.847 26.282 -4.424 -2.223 -1.121 H18 6BU 44 6BU H19 H19 H 0 1 N N N -4.033 16.408 28.604 -6.207 -2.674 -2.868 H19 6BU 45 6BU H20 H20 H 0 1 N N N -2.678 15.727 27.642 -7.384 -1.594 -1.945 H20 6BU 46 6BU H21 H21 H 0 1 N N N -5.415 16.705 26.448 -5.802 0.369 -2.224 H21 6BU 47 6BU H22 H22 H 0 1 N N N -4.059 16.025 25.486 -4.625 -0.710 -3.147 H22 6BU 48 # 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 6BU O1 S DOUB N N 1 6BU C18 C17 SING N N 2 6BU C18 C19 SING N N 3 6BU C17 S SING N N 4 6BU C17 C19 SING N N 5 6BU S N3 SING N N 6 6BU S O DOUB N N 7 6BU N3 C15 SING N N 8 6BU C15 C14 DOUB Y N 9 6BU C15 C16 SING Y N 10 6BU C14 C13 SING Y N 11 6BU C16 C11 DOUB Y N 12 6BU C13 C12 DOUB Y N 13 6BU C11 C12 SING Y N 14 6BU C11 C8 SING N N 15 6BU C8 C7 DOUB Y N 16 6BU C8 C9 SING Y N 17 6BU C7 C6 SING Y N 18 6BU C9 C10 DOUB Y N 19 6BU C6 C5 DOUB Y N 20 6BU C10 C5 SING Y N 21 6BU C10 N1 SING Y N 22 6BU C5 C4 SING Y N 23 6BU O2 C3 DOUB N N 24 6BU N1 N2 SING Y N 25 6BU C4 N SING N N 26 6BU C4 N2 DOUB Y N 27 6BU C3 N SING N N 28 6BU C3 C2 SING N N 29 6BU C1 C2 SING N N 30 6BU C1 C SING N N 31 6BU C2 C SING N N 32 6BU C6 H1 SING N N 33 6BU N1 H2 SING N N 34 6BU C2 H3 SING N N 35 6BU N3 H4 SING N N 36 6BU C1 H6 SING N N 37 6BU C1 H7 SING N N 38 6BU C H8 SING N N 39 6BU C H9 SING N N 40 6BU N H10 SING N N 41 6BU C9 H12 SING N N 42 6BU C7 H13 SING N N 43 6BU C16 H14 SING N N 44 6BU C14 H15 SING N N 45 6BU C13 H16 SING N N 46 6BU C12 H17 SING N N 47 6BU C17 H18 SING N N 48 6BU C19 H19 SING N N 49 6BU C19 H20 SING N N 50 6BU C18 H21 SING N N 51 6BU C18 H22 SING N N 52 # 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 6BU SMILES ACDLabs 12.01 "c3(ccc2c(NC(C1CC1)=O)nnc2c3)c5cccc(NS(=O)(=O)C4CC4)c5" 6BU InChI InChI 1.03 "InChI=1S/C20H20N4O3S/c25-20(12-4-5-12)21-19-17-9-6-14(11-18(17)22-23-19)13-2-1-3-15(10-13)24-28(26,27)16-7-8-16/h1-3,6,9-12,16,24H,4-5,7-8H2,(H2,21,22,23,25)" 6BU InChIKey InChI 1.03 HJDMEPOCEJXNJU-UHFFFAOYSA-N 6BU SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1n[nH]c2cc(ccc12)c3cccc(N[S](=O)(=O)C4CC4)c3)C5CC5" 6BU SMILES CACTVS 3.385 "O=C(Nc1n[nH]c2cc(ccc12)c3cccc(N[S](=O)(=O)C4CC4)c3)C5CC5" 6BU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)NS(=O)(=O)C2CC2)c3ccc4c(c3)[nH]nc4NC(=O)C5CC5" 6BU SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)NS(=O)(=O)C2CC2)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 6BU "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide" 6BU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[6-[3-(cyclopropylsulfonylamino)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 6BU "Create component" 2016-03-04 EBI 6BU "Initial release" 2016-06-29 RCSB #