data_6KV # _chem_comp.id 6KV _chem_comp.name "3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-25 _chem_comp.pdbx_modified_date 2014-07-10 _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 344.478 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KV _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 4CGO _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 6KV N1 N1 N 0 1 N N N 5.347 52.451 66.928 -4.497 -4.856 -0.168 N1 6KV 1 6KV C3 C3 C 0 1 N N N 6.034 51.583 66.536 -4.532 -3.721 -0.199 C3 6KV 2 6KV C2 C2 C 0 1 N N N 6.871 50.556 65.977 -4.576 -2.250 -0.241 C2 6KV 3 6KV C1 C1 C 0 1 N N N 7.842 50.062 67.094 -3.173 -1.691 0.003 C1 6KV 4 6KV N N N 0 1 N N N 8.755 49.186 66.281 -3.217 -0.223 -0.038 N 6KV 5 6KV C C C 0 1 N N N 8.631 47.727 66.401 -4.006 0.312 1.080 C 6KV 6 6KV C4 C4 C 0 1 Y N N 9.641 49.692 65.350 -1.939 0.312 -0.045 C4 6KV 7 6KV C9 C9 C 0 1 Y N N 10.321 48.976 64.324 -1.749 1.704 -0.082 C9 6KV 8 6KV S S S 0 1 Y N N 10.215 47.383 63.805 -2.895 3.035 -0.128 S 6KV 9 6KV C8 C8 C 0 1 Y N N 11.350 47.533 62.482 -1.594 4.214 -0.152 C8 6KV 10 6KV C7 C7 C 0 1 Y N N 11.781 48.878 62.443 -0.415 3.611 -0.127 C7 6KV 11 6KV C6 C6 C 0 1 Y N N 11.157 49.705 63.460 -0.448 2.208 -0.088 C6 6KV 12 6KV N3 N3 N 0 1 Y N N 11.350 51.046 63.687 0.575 1.322 -0.056 N3 6KV 13 6KV C5 C5 C 0 1 Y N N 10.685 51.708 64.674 0.350 0.026 -0.020 C5 6KV 14 6KV N2 N2 N 0 1 Y N N 9.844 50.996 65.500 -0.877 -0.482 -0.010 N2 6KV 15 6KV N4 N4 N 0 1 N N N 10.843 53.100 64.956 1.432 -0.840 0.012 N4 6KV 16 6KV C10 C10 C 0 1 N N N 10.172 53.677 66.114 1.211 -2.287 0.052 C10 6KV 17 6KV C11 C11 C 0 1 N N N 11.789 53.892 64.155 2.797 -0.307 0.005 C11 6KV 18 6KV C16 C16 C 0 1 N N N 13.048 53.899 65.031 3.544 -0.828 -1.225 C16 6KV 19 6KV C15 C15 C 0 1 N N N 14.097 54.834 64.418 4.986 -0.318 -1.194 C15 6KV 20 6KV N5 N5 N 0 1 N N N 13.397 56.117 64.214 5.645 -0.782 0.033 N5 6KV 21 6KV C14 C14 C 0 1 N N N 13.875 57.285 64.955 7.070 -0.428 0.032 C14 6KV 22 6KV C13 C13 C 0 1 N N N 12.252 56.257 63.292 4.973 -0.255 1.228 C13 6KV 23 6KV C12 C12 C 0 1 N N N 11.182 55.298 63.837 3.530 -0.763 1.270 C12 6KV 24 6KV H21C H21C H 0 0 N N N 6.250 49.719 65.626 -4.931 -1.925 -1.219 H21C 6KV 25 6KV H22C H22C H 0 0 N N N 7.449 50.963 65.134 -5.252 -1.885 0.532 H22C 6KV 26 6KV H11C H11C H 0 0 N N N 8.386 50.897 67.560 -2.817 -2.016 0.981 H11C 6KV 27 6KV H12C H12C H 0 0 N N N 7.313 49.490 67.871 -2.496 -2.056 -0.770 H12C 6KV 28 6KV HC1 HC1 H 0 1 N N N 9.367 47.241 65.744 -3.556 0.002 2.023 HC1 6KV 29 6KV HC2 HC2 H 0 1 N N N 8.816 47.428 67.443 -4.022 1.400 1.025 HC2 6KV 30 6KV HC3 HC3 H 0 1 N N N 7.617 47.420 66.106 -5.025 -0.070 1.021 HC3 6KV 31 6KV H8 H8 H 0 1 N N N 11.664 46.742 61.817 -1.736 5.284 -0.184 H8 6KV 32 6KV H7 H7 H 0 1 N N N 12.501 49.252 61.730 0.512 4.164 -0.137 H7 6KV 33 6KV H101 H101 H 0 0 N N N 10.404 54.750 66.176 1.163 -2.676 -0.966 H101 6KV 34 6KV H102 H102 H 0 0 N N N 9.085 53.542 66.013 2.033 -2.766 0.585 H102 6KV 35 6KV H103 H103 H 0 0 N N N 10.520 53.174 67.028 0.273 -2.498 0.566 H103 6KV 36 6KV H11 H11 H 0 1 N N N 12.008 53.376 63.208 2.762 0.782 -0.024 H11 6KV 37 6KV H161 H161 H 0 0 N N N 12.789 54.251 66.041 3.543 -1.918 -1.217 H161 6KV 38 6KV H162 H162 H 0 0 N N N 13.457 52.880 65.092 3.050 -0.471 -2.129 H162 6KV 39 6KV H121 H121 H 0 0 N N N 10.387 55.184 63.085 3.027 -0.360 2.148 H121 6KV 40 6KV H122 H122 H 0 0 N N N 10.757 55.722 64.759 3.529 -1.852 1.317 H122 6KV 41 6KV H151 H151 H 0 0 N N N 14.947 54.963 65.104 5.525 -0.699 -2.062 H151 6KV 42 6KV H152 H152 H 0 0 N N N 14.457 54.434 63.459 4.986 0.772 -1.217 H152 6KV 43 6KV H141 H141 H 0 0 N N N 13.258 58.159 64.700 7.176 0.655 -0.033 H141 6KV 44 6KV H142 H142 H 0 0 N N N 13.803 57.088 66.035 7.534 -0.784 0.952 H142 6KV 45 6KV H143 H143 H 0 0 N N N 14.923 57.485 64.687 7.559 -0.893 -0.824 H143 6KV 46 6KV H131 H131 H 0 0 N N N 11.880 57.292 63.293 5.502 -0.591 2.120 H131 6KV 47 6KV H132 H132 H 0 0 N N N 12.542 55.972 62.270 4.973 0.834 1.194 H132 6KV 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 6KV N1 C3 TRIP N N 1 6KV C3 C2 SING N N 2 6KV C2 C1 SING N N 3 6KV C1 N SING N N 4 6KV N C SING N N 5 6KV N C4 SING N N 6 6KV C4 C9 SING Y N 7 6KV C4 N2 DOUB Y N 8 6KV C9 S SING Y N 9 6KV C9 C6 DOUB Y N 10 6KV S C8 SING Y N 11 6KV C8 C7 DOUB Y N 12 6KV C7 C6 SING Y N 13 6KV C6 N3 SING Y N 14 6KV N3 C5 DOUB Y N 15 6KV C5 N2 SING Y N 16 6KV C5 N4 SING N N 17 6KV N4 C10 SING N N 18 6KV N4 C11 SING N N 19 6KV C11 C16 SING N N 20 6KV C11 C12 SING N N 21 6KV C16 C15 SING N N 22 6KV C15 N5 SING N N 23 6KV N5 C14 SING N N 24 6KV N5 C13 SING N N 25 6KV C13 C12 SING N N 26 6KV C2 H21C SING N N 27 6KV C2 H22C SING N N 28 6KV C1 H11C SING N N 29 6KV C1 H12C SING N N 30 6KV C HC1 SING N N 31 6KV C HC2 SING N N 32 6KV C HC3 SING N N 33 6KV C8 H8 SING N N 34 6KV C7 H7 SING N N 35 6KV C10 H101 SING N N 36 6KV C10 H102 SING N N 37 6KV C10 H103 SING N N 38 6KV C11 H11 SING N N 39 6KV C16 H161 SING N N 40 6KV C16 H162 SING N N 41 6KV C12 H121 SING N N 42 6KV C12 H122 SING N N 43 6KV C15 H151 SING N N 44 6KV C15 H152 SING N N 45 6KV C14 H141 SING N N 46 6KV C14 H142 SING N N 47 6KV C14 H143 SING N N 48 6KV C13 H131 SING N N 49 6KV C13 H132 SING N N 50 # 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 6KV SMILES ACDLabs 12.01 "N#CCCN(c2nc(nc1c2scc1)N(C3CCN(C)CC3)C)C" 6KV InChI InChI 1.03 "InChI=1S/C17H24N6S/c1-21-10-5-13(6-11-21)23(3)17-19-14-7-12-24-15(14)16(20-17)22(2)9-4-8-18/h7,12-13H,4-6,9-11H2,1-3H3" 6KV InChIKey InChI 1.03 JVWILFYYJUGFPA-UHFFFAOYSA-N 6KV SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N" 6KV SMILES CACTVS 3.385 "CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N" 6KV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N" 6KV SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#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 6KV "SYSTEMATIC NAME" ACDLabs 12.01 "3-(methyl{2-[methyl(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl}amino)propanenitrile" 6KV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6KV "Create component" 2013-11-25 EBI 6KV "Initial release" 2014-07-08 RCSB 6KV "Other modification" 2014-07-10 EBI #