data_7KU # _chem_comp.id 7KU _chem_comp.name "1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-07 _chem_comp.pdbx_modified_date 2017-02-17 _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 273.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KU _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 5TTS _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 7KU N3 N1 N 0 1 Y N N 1.381 12.106 -3.539 5.165 0.532 -0.327 N3 7KU 1 7KU C4 C1 C 0 1 N N N -2.354 19.508 -6.398 -3.404 -1.675 -0.089 C4 7KU 2 7KU N2 N2 N 0 1 N N N -0.973 15.965 -4.580 0.853 -1.190 -0.018 N2 7KU 3 7KU C7 C2 C 0 1 N N R -1.285 17.380 -4.733 -0.557 -1.075 0.363 C7 7KU 4 7KU C6 C3 C 0 1 N N N -2.793 17.577 -4.847 -1.138 -2.472 0.598 C6 7KU 5 7KU C9 C4 C 0 1 Y N N 0.104 15.372 -4.023 1.719 -0.137 0.212 C9 7KU 6 7KU C13 C5 C 0 1 Y N N 1.432 13.470 -3.506 3.914 0.872 0.109 C13 7KU 7 7KU C8 C6 C 0 1 N N N -0.578 17.934 -5.962 -1.336 -0.385 -0.761 C8 7KU 8 7KU N5 N3 N 0 1 Y N N 1.108 16.175 -3.602 1.291 0.988 0.777 N5 7KU 9 7KU C1 C7 C 0 1 N N N -0.334 21.960 -7.991 -5.508 2.143 -0.130 C1 7KU 10 7KU C2 C8 C 0 1 N N N -0.455 21.746 -6.494 -4.943 0.724 -0.063 C2 7KU 11 7KU C3 C9 C 0 1 N N N -0.004 20.352 -6.115 -3.477 0.750 -0.414 C3 7KU 12 7KU O1 O1 O 0 1 N N N 1.154 20.166 -5.766 -2.938 1.801 -0.690 O1 7KU 13 7KU N1 N4 N 0 1 N N N -0.914 19.347 -6.151 -2.765 -0.394 -0.421 N1 7KU 14 7KU C5 C10 C 0 1 N N N -3.141 19.031 -5.184 -2.601 -2.351 1.028 C5 7KU 15 7KU C10 C11 C 0 1 Y N N 0.174 13.941 -3.995 3.073 -0.227 -0.147 C10 7KU 16 7KU C11 C12 C 0 1 Y N N -0.617 12.781 -4.304 3.914 -1.249 -0.768 C11 7KU 17 7KU C12 C13 C 0 1 Y N N 0.150 11.700 -4.005 5.151 -0.734 -0.854 C12 7KU 18 7KU N4 N5 N 0 1 Y N N 2.454 14.242 -3.084 3.390 1.955 0.680 N4 7KU 19 7KU C14 C14 C 0 1 Y N N 2.210 15.555 -3.162 2.115 1.996 0.999 C14 7KU 20 7KU H1 H1 H 0 1 N N N 2.124 11.495 -3.266 5.947 1.104 -0.275 H1 7KU 21 7KU H2 H2 H 0 1 N N N -2.576 20.569 -6.584 -4.424 -1.498 0.251 H2 7KU 22 7KU H3 H3 H 0 1 N N N -2.643 18.913 -7.277 -3.416 -2.317 -0.970 H3 7KU 23 7KU H4 H4 H 0 1 N N N -1.748 15.598 -4.065 1.179 -2.005 -0.432 H4 7KU 24 7KU H5 H5 H 0 1 N N N -0.928 17.929 -3.849 -0.640 -0.488 1.278 H5 7KU 25 7KU H6 H6 H 0 1 N N N -3.263 17.309 -3.889 -1.076 -3.050 -0.324 H6 7KU 26 7KU H7 H7 H 0 1 N N N -3.181 16.922 -5.641 -0.570 -2.974 1.380 H7 7KU 27 7KU H8 H8 H 0 1 N N N -0.893 17.365 -6.849 -0.992 0.644 -0.865 H8 7KU 28 7KU H9 H9 H 0 1 N N N 0.510 17.835 -5.830 -1.177 -0.920 -1.697 H9 7KU 29 7KU H10 H10 H 0 1 N N N -0.666 22.978 -8.245 -4.977 2.780 0.578 H10 7KU 30 7KU H11 H11 H 0 1 N N N 0.715 21.830 -8.296 -5.383 2.537 -1.138 H11 7KU 31 7KU H12 H12 H 0 1 N N N -0.963 21.227 -8.518 -6.568 2.124 0.124 H12 7KU 32 7KU H13 H13 H 0 1 N N N 0.173 22.483 -5.972 -5.068 0.329 0.945 H13 7KU 33 7KU H14 H14 H 0 1 N N N -1.505 21.880 -6.194 -5.474 0.087 -0.771 H14 7KU 34 7KU H15 H15 H 0 1 N N N -2.897 19.669 -4.322 -2.666 -1.752 1.936 H15 7KU 35 7KU H16 H16 H 0 1 N N N -4.217 19.103 -5.401 -3.008 -3.345 1.217 H16 7KU 36 7KU H17 H17 H 0 1 N N N -1.623 12.771 -4.697 3.599 -2.227 -1.100 H17 7KU 37 7KU H18 H18 H 0 1 N N N -0.160 10.672 -4.117 6.009 -1.243 -1.269 H18 7KU 38 7KU H19 H19 H 0 1 N N N 3.008 16.200 -2.825 1.725 2.891 1.461 H19 7KU 39 # 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 7KU C1 C2 SING N N 1 7KU C2 C3 SING N N 2 7KU C4 N1 SING N N 3 7KU C4 C5 SING N N 4 7KU N1 C3 SING N N 5 7KU N1 C8 SING N N 6 7KU C3 O1 DOUB N N 7 7KU C8 C7 SING N N 8 7KU C5 C6 SING N N 9 7KU C6 C7 SING N N 10 7KU C7 N2 SING N N 11 7KU N2 C9 SING N N 12 7KU C11 C12 DOUB Y N 13 7KU C11 C10 SING Y N 14 7KU C9 C10 DOUB Y N 15 7KU C9 N5 SING Y N 16 7KU C12 N3 SING Y N 17 7KU C10 C13 SING Y N 18 7KU N5 C14 DOUB Y N 19 7KU N3 C13 SING Y N 20 7KU C13 N4 DOUB Y N 21 7KU C14 N4 SING Y N 22 7KU N3 H1 SING N N 23 7KU C4 H2 SING N N 24 7KU C4 H3 SING N N 25 7KU N2 H4 SING N N 26 7KU C7 H5 SING N N 27 7KU C6 H6 SING N N 28 7KU C6 H7 SING N N 29 7KU C8 H8 SING N N 30 7KU C8 H9 SING N N 31 7KU C1 H10 SING N N 32 7KU C1 H11 SING N N 33 7KU C1 H12 SING N N 34 7KU C2 H13 SING N N 35 7KU C2 H14 SING N N 36 7KU C5 H15 SING N N 37 7KU C5 H16 SING N N 38 7KU C11 H17 SING N N 39 7KU C12 H18 SING N N 40 7KU C14 H19 SING N N 41 # 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 7KU SMILES ACDLabs 12.01 "n3c2ncnc(NC1CCCN(C1)C(CC)=O)c2cc3" 7KU InChI InChI 1.03 "InChI=1S/C14H19N5O/c1-2-12(20)19-7-3-4-10(8-19)18-14-11-5-6-15-13(11)16-9-17-14/h5-6,9-10H,2-4,7-8H2,1H3,(H2,15,16,17,18)/t10-/m1/s1" 7KU InChIKey InChI 1.03 HTWQEUNJZRNASZ-SNVBAGLBSA-N 7KU SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCC[C@H](C1)Nc2ncnc3[nH]ccc23" 7KU SMILES CACTVS 3.385 "CCC(=O)N1CCC[CH](C1)Nc2ncnc3[nH]ccc23" 7KU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCC[C@H](C1)Nc2c3cc[nH]c3ncn2" 7KU SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCCC(C1)Nc2c3cc[nH]c3ncn2" # 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 7KU "SYSTEMATIC NAME" ACDLabs 12.01 "1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one" 7KU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(3~{R})-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7KU "Create component" 2016-11-07 RCSB 7KU "Initial release" 2017-02-22 RCSB #