data_3K6 # _chem_comp.id 3K6 _chem_comp.name "N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-29 _chem_comp.pdbx_modified_date 2014-12-26 _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 436.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3K6 _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 4WAF _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 3K6 C1 C1 C 0 1 N N R -2.678 12.412 -18.071 3.569 -1.517 -0.732 C1 3K6 1 3K6 C2 C2 C 0 1 N N N -3.339 12.596 -16.716 3.274 -2.920 -0.188 C2 3K6 2 3K6 C3 C3 C 0 1 Y N N -1.821 10.946 -14.000 -0.186 -3.887 0.254 C3 3K6 3 3K6 O1 O1 O 0 1 N N N 0.084 3.563 -14.595 -5.323 1.400 1.767 O1 3K6 4 3K6 C11 C4 C 0 1 N N N 2.741 4.497 -15.219 -5.697 1.760 -1.995 C11 3K6 5 3K6 C12 C5 C 0 1 N N N 3.069 4.033 -12.811 -4.619 3.264 -0.259 C12 3K6 6 3K6 C13 C6 C 0 1 Y N N -2.144 10.455 -16.123 0.974 -1.998 0.004 C13 3K6 7 3K6 C14 C7 C 0 1 N N N -2.218 9.958 -17.535 1.417 -0.563 -0.135 C14 3K6 8 3K6 C15 C8 C 0 1 Y N N -2.861 10.635 -19.840 3.370 0.763 -0.163 C15 3K6 9 3K6 C16 C9 C 0 1 Y N N -1.949 9.803 -20.492 2.668 1.664 -0.958 C16 3K6 10 3K6 C17 C10 C 0 1 Y N N -2.034 9.654 -21.867 3.196 2.923 -1.181 C17 3K6 11 3K6 C18 C11 C 0 1 Y N N -3.849 11.030 -21.989 5.062 2.479 0.110 C18 3K6 12 3K6 C19 C12 C 0 1 Y N N -5.522 12.437 -21.537 6.567 1.463 1.435 C19 3K6 13 3K6 C20 C13 C 0 1 Y N N -4.957 12.157 -20.335 5.596 0.556 1.245 C20 3K6 14 3K6 C21 C14 C 0 1 Y N N -3.867 11.255 -20.599 4.593 1.183 0.384 C21 3K6 15 3K6 S S1 S 0 1 N N N 0.588 4.504 -13.642 -5.334 0.767 0.495 S 3K6 16 3K6 O O2 O 0 1 N N N 0.361 4.283 -12.249 -6.386 -0.082 0.058 O 3K6 17 3K6 N2 N1 N 0 1 N N N 2.201 4.588 -13.856 -5.212 1.977 -0.630 N2 3K6 18 3K6 C8 C15 C 0 1 Y N N -0.069 6.085 -14.040 -3.854 -0.184 0.400 C8 3K6 19 3K6 C7 C16 C 0 1 Y N N 0.033 6.569 -15.338 -3.783 -1.264 -0.462 C7 3K6 20 3K6 C6 C17 C 0 1 Y N N -0.431 7.840 -15.631 -2.626 -2.013 -0.540 C6 3K6 21 3K6 C9 C18 C 0 1 Y N N -0.639 6.859 -13.041 -2.766 0.155 1.183 C9 3K6 22 3K6 C10 C19 C 0 1 Y N N -1.104 8.125 -13.343 -1.604 -0.587 1.112 C10 3K6 23 3K6 C5 C20 C 0 1 Y N N -1.017 8.630 -14.643 -1.529 -1.679 0.250 C5 3K6 24 3K6 C4 C21 C 0 1 Y N N -1.596 9.954 -14.964 -0.282 -2.481 0.170 C4 3K6 25 3K6 N1 N2 N 0 1 Y N N -2.477 11.977 -14.485 1.075 -4.217 0.141 N1 3K6 26 3K6 N N3 N 0 1 Y N N -2.673 11.672 -15.803 1.823 -3.052 -0.019 N 3K6 27 3K6 N3 N4 N 0 1 N N N -2.701 10.987 -18.461 2.874 -0.512 0.085 N3 3K6 28 3K6 C C22 C 0 1 N N N -1.264 12.990 -18.130 3.082 -1.420 -2.179 C 3K6 29 3K6 N5 N5 N 0 1 Y N N -4.865 11.760 -22.537 6.263 2.618 0.763 N5 3K6 30 3K6 N4 N6 N 0 1 Y N N -2.957 10.256 -22.632 4.348 3.292 -0.660 N4 3K6 31 3K6 H1 H1 H 0 1 N N N -3.283 12.967 -18.804 4.642 -1.332 -0.697 H1 3K6 32 3K6 H2 H2 H 0 1 N N N -3.212 13.632 -16.368 3.632 -3.670 -0.893 H2 3K6 33 3K6 H3 H3 H 0 1 N N N -4.411 12.360 -16.781 3.770 -3.053 0.774 H3 3K6 34 3K6 H4 H4 H 0 1 N N N -1.492 10.872 -12.974 -1.011 -4.571 0.389 H4 3K6 35 3K6 H5 H5 H 0 1 N N N 3.838 4.571 -15.185 -6.745 2.055 -2.059 H5 3K6 36 3K6 H6 H6 H 0 1 N N N 2.452 3.534 -15.664 -5.108 2.359 -2.689 H6 3K6 37 3K6 H7 H7 H 0 1 N N N 2.337 5.319 -15.829 -5.600 0.705 -2.251 H7 3K6 38 3K6 H8 H8 H 0 1 N N N 2.582 4.146 -11.831 -5.399 3.932 0.107 H8 3K6 39 3K6 H9 H9 H 0 1 N N N 3.247 2.966 -13.011 -3.875 3.110 0.523 H9 3K6 40 3K6 H10 H10 H 0 1 N N N 4.029 4.570 -12.808 -4.140 3.709 -1.132 H10 3K6 41 3K6 H11 H11 H 0 1 N N N -2.903 9.098 -17.572 1.184 -0.201 -1.136 H11 3K6 42 3K6 H12 H12 H 0 1 N N N -1.214 9.640 -17.852 0.910 0.052 0.607 H12 3K6 43 3K6 H13 H13 H 0 1 N N N -1.187 9.282 -19.932 1.722 1.384 -1.395 H13 3K6 44 3K6 H14 H14 H 0 1 N N N -1.313 9.014 -22.353 2.649 3.621 -1.798 H14 3K6 45 3K6 H15 H15 H 0 1 N N N -6.365 13.096 -21.686 7.455 1.306 2.030 H15 3K6 46 3K6 H16 H16 H 0 1 N N N -5.264 12.536 -19.372 5.562 -0.444 1.651 H16 3K6 47 3K6 H17 H17 H 0 1 N N N 0.471 5.958 -16.113 -4.635 -1.522 -1.074 H17 3K6 48 3K6 H18 H18 H 0 1 N N N -0.338 8.224 -16.636 -2.572 -2.856 -1.213 H18 3K6 49 3K6 H19 H19 H 0 1 N N N -0.719 6.476 -12.035 -2.824 1.002 1.850 H19 3K6 50 3K6 H20 H20 H 0 1 N N N -1.540 8.732 -12.564 -0.754 -0.322 1.724 H20 3K6 51 3K6 H21 H21 H 0 1 N N N -1.288 14.049 -17.834 2.032 -1.707 -2.229 H21 3K6 52 3K6 H22 H22 H 0 1 N N N -0.611 12.432 -17.443 3.195 -0.395 -2.532 H22 3K6 53 3K6 H23 H23 H 0 1 N N N -0.876 12.905 -19.156 3.672 -2.087 -2.806 H23 3K6 54 3K6 H24 H24 H 0 1 N N N -5.094 11.796 -23.510 6.814 3.415 0.750 H24 3K6 55 # 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 3K6 N4 C18 DOUB Y N 1 3K6 N4 C17 SING Y N 2 3K6 N5 C18 SING Y N 3 3K6 N5 C19 SING Y N 4 3K6 C18 C21 SING Y N 5 3K6 C17 C16 DOUB Y N 6 3K6 C19 C20 DOUB Y N 7 3K6 C21 C20 SING Y N 8 3K6 C21 C15 DOUB Y N 9 3K6 C16 C15 SING Y N 10 3K6 C15 N3 SING N N 11 3K6 N3 C1 SING N N 12 3K6 N3 C14 SING N N 13 3K6 C C1 SING N N 14 3K6 C1 C2 SING N N 15 3K6 C14 C13 SING N N 16 3K6 C2 N SING N N 17 3K6 C13 N SING Y N 18 3K6 C13 C4 DOUB Y N 19 3K6 N N1 SING Y N 20 3K6 C6 C7 DOUB Y N 21 3K6 C6 C5 SING Y N 22 3K6 C7 C8 SING Y N 23 3K6 C11 N2 SING N N 24 3K6 C4 C5 SING N N 25 3K6 C4 C3 SING Y N 26 3K6 C5 C10 DOUB Y N 27 3K6 O1 S DOUB N N 28 3K6 N1 C3 DOUB Y N 29 3K6 C8 S SING N N 30 3K6 C8 C9 DOUB Y N 31 3K6 N2 S SING N N 32 3K6 N2 C12 SING N N 33 3K6 S O DOUB N N 34 3K6 C10 C9 SING Y N 35 3K6 C1 H1 SING N N 36 3K6 C2 H2 SING N N 37 3K6 C2 H3 SING N N 38 3K6 C3 H4 SING N N 39 3K6 C11 H5 SING N N 40 3K6 C11 H6 SING N N 41 3K6 C11 H7 SING N N 42 3K6 C12 H8 SING N N 43 3K6 C12 H9 SING N N 44 3K6 C12 H10 SING N N 45 3K6 C14 H11 SING N N 46 3K6 C14 H12 SING N N 47 3K6 C16 H13 SING N N 48 3K6 C17 H14 SING N N 49 3K6 C19 H15 SING N N 50 3K6 C20 H16 SING N N 51 3K6 C7 H17 SING N N 52 3K6 C6 H18 SING N N 53 3K6 C9 H19 SING N N 54 3K6 C10 H20 SING N N 55 3K6 C H21 SING N N 56 3K6 C H22 SING N N 57 3K6 C H23 SING N N 58 3K6 N5 H24 SING N N 59 # 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 3K6 SMILES ACDLabs 12.01 "O=S(=O)(N(C)C)c5ccc(c1c4n(nc1)CC(N(c3ccnc2nccc23)C4)C)cc5" 3K6 InChI InChI 1.03 "InChI=1S/C22H24N6O2S/c1-15-13-28-21(14-27(15)20-9-11-24-22-18(20)8-10-23-22)19(12-25-28)16-4-6-17(7-5-16)31(29,30)26(2)3/h4-12,15H,13-14H2,1-3H3,(H,23,24)/t15-/m1/s1" 3K6 InChIKey InChI 1.03 UGAYOLUDSWRLMK-OAHLLOKOSA-N 3K6 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1Cn2ncc(c2CN1c3ccnc4[nH]ccc34)c5ccc(cc5)[S](=O)(=O)N(C)C" 3K6 SMILES CACTVS 3.385 "C[CH]1Cn2ncc(c2CN1c3ccnc4[nH]ccc34)c5ccc(cc5)[S](=O)(=O)N(C)C" 3K6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1Cn2c(c(cn2)c3ccc(cc3)S(=O)(=O)N(C)C)CN1c4ccnc5c4cc[nH]5" 3K6 SMILES "OpenEye OEToolkits" 1.9.2 "CC1Cn2c(c(cn2)c3ccc(cc3)S(=O)(=O)N(C)C)CN1c4ccnc5c4cc[nH]5" # 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 3K6 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide" 3K6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3K6 "Create component" 2014-08-29 RCSB 3K6 "Modify descriptor" 2014-09-05 RCSB 3K6 "Initial release" 2014-12-31 RCSB #