data_5T4 # _chem_comp.id 5T4 _chem_comp.name "~{N}-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-26 _chem_comp.pdbx_modified_date 2016-01-29 _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 289.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5T4 _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 5EZG _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 5T4 C1 C1 C 0 1 Y N N 29.980 4.712 -4.579 5.327 2.124 0.270 C1 5T4 1 5T4 C2 C2 C 0 1 Y N N 28.737 4.803 -3.954 5.591 0.798 0.576 C2 5T4 2 5T4 C3 C3 C 0 1 Y N N 28.661 7.037 -4.674 3.525 0.214 -0.251 C3 5T4 3 5T4 C4 C4 C 0 1 N N N 26.509 8.232 -4.144 2.265 -1.532 0.695 C4 5T4 4 5T4 C5 C5 C 0 1 N N N 26.473 9.231 -2.971 1.347 -2.703 0.334 C5 5T4 5 5T4 C6 C6 C 0 1 N N N 27.197 10.574 -3.344 0.069 -2.162 -0.314 C6 5T4 6 5T4 C8 C7 C 0 1 N N N 28.558 9.475 -5.191 1.386 -0.205 -1.133 C8 5T4 7 5T4 C9 C8 C 0 1 N N N 27.145 11.446 -2.096 -0.677 -1.278 0.687 C9 5T4 8 5T4 C10 C9 C 0 1 N N N 27.917 13.609 -1.230 -2.788 -0.068 0.817 C10 5T4 9 5T4 C13 C10 C 0 1 N N N 30.010 16.646 -1.171 -6.127 1.367 -0.050 C13 5T4 10 5T4 C14 C11 C 0 1 N N N 29.060 15.715 -0.464 -4.962 1.174 0.943 C14 5T4 11 5T4 O O1 O 0 1 N N N 27.671 13.193 -0.067 -2.476 0.297 1.934 O 5T4 12 5T4 N4 N1 N 0 1 N N N 28.553 14.780 -1.481 -3.965 0.318 0.286 N4 5T4 13 5T4 C12 C12 C 0 1 N N N 29.527 16.617 -2.620 -5.466 1.074 -1.423 C12 5T4 14 5T4 C11 C13 C 0 1 N N N 28.965 15.215 -2.779 -4.465 -0.049 -1.052 C11 5T4 15 5T4 N3 N2 N 0 1 N N N 27.667 12.802 -2.271 -1.956 -0.859 0.110 N3 5T4 16 5T4 C7 C14 C 0 1 N N N 28.641 10.370 -3.935 0.442 -1.336 -1.548 C7 5T4 17 5T4 N2 N3 N 0 1 N N N 27.878 8.277 -4.698 2.593 -0.774 -0.520 N2 5T4 18 5T4 N1 N4 N 0 1 Y N N 29.852 6.976 -5.339 3.236 1.473 -0.546 N1 5T4 19 5T4 C C15 C 0 1 Y N N 30.562 5.791 -5.294 4.107 2.440 -0.307 C 5T4 20 5T4 N N5 N 0 1 Y N N 28.103 5.999 -4.022 4.680 -0.121 0.306 N 5T4 21 5T4 H1 H1 H 0 1 N N N 30.523 3.781 -4.516 6.054 2.894 0.480 H1 5T4 22 5T4 H2 H2 H 0 1 N N N 28.300 3.960 -3.440 6.531 0.519 1.030 H2 5T4 23 5T4 H3 H3 H 0 1 N N N 25.779 8.524 -4.913 1.758 -0.879 1.405 H3 5T4 24 5T4 H4 H4 H 0 1 N N N 26.278 7.218 -3.786 3.182 -1.914 1.143 H4 5T4 25 5T4 H5 H5 H 0 1 N N N 25.425 9.447 -2.716 1.858 -3.364 -0.366 H5 5T4 26 5T4 H6 H6 H 0 1 N N N 26.976 8.782 -2.102 1.092 -3.257 1.237 H6 5T4 27 5T4 H7 H7 H 0 1 N N N 26.593 11.064 -4.122 -0.569 -2.995 -0.610 H7 5T4 28 5T4 H8 H8 H 0 1 N N N 29.562 9.232 -5.570 1.664 0.376 -2.012 H8 5T4 29 5T4 H9 H9 H 0 1 N N N 27.974 9.962 -5.986 0.883 0.442 -0.414 H9 5T4 30 5T4 H10 H10 H 0 1 N N N 26.095 11.522 -1.776 -0.858 -1.840 1.604 H10 5T4 31 5T4 H11 H11 H 0 1 N N N 27.734 10.952 -1.309 -0.075 -0.398 0.914 H11 5T4 32 5T4 H12 H12 H 0 1 N N N 31.046 16.283 -1.095 -6.928 0.656 0.152 H12 5T4 33 5T4 H13 H13 H 0 1 N N N 29.946 17.663 -0.756 -6.502 2.390 -0.010 H13 5T4 34 5T4 H14 H14 H 0 1 N N N 28.228 16.284 -0.023 -4.519 2.140 1.187 H14 5T4 35 5T4 H15 H15 H 0 1 N N N 29.588 15.164 0.329 -5.325 0.694 1.852 H15 5T4 36 5T4 H16 H16 H 0 1 N N N 30.362 16.787 -3.316 -6.202 0.719 -2.143 H16 5T4 37 5T4 H17 H17 H 0 1 N N N 28.748 17.374 -2.790 -4.944 1.953 -1.801 H17 5T4 38 5T4 H18 H18 H 0 1 N N N 28.104 15.229 -3.464 -3.645 -0.078 -1.769 H18 5T4 39 5T4 H19 H19 H 0 1 N N N 29.738 14.541 -3.176 -4.973 -1.013 -1.016 H19 5T4 40 5T4 H20 H20 H 0 1 N N N 27.843 13.137 -3.197 -2.205 -1.150 -0.781 H20 5T4 41 5T4 H21 H21 H 0 1 N N N 29.281 9.887 -3.182 0.939 -1.976 -2.277 H21 5T4 42 5T4 H22 H22 H 0 1 N N N 29.068 11.347 -4.207 -0.461 -0.913 -1.989 H22 5T4 43 5T4 H23 H23 H 0 1 N N N 31.520 5.690 -5.783 3.869 3.463 -0.557 H23 5T4 44 # 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 5T4 N1 C DOUB Y N 1 5T4 N1 C3 SING Y N 2 5T4 C C1 SING Y N 3 5T4 C8 N2 SING N N 4 5T4 C8 C7 SING N N 5 5T4 N2 C3 SING N N 6 5T4 N2 C4 SING N N 7 5T4 C3 N DOUB Y N 8 5T4 C1 C2 DOUB Y N 9 5T4 C4 C5 SING N N 10 5T4 N C2 SING Y N 11 5T4 C7 C6 SING N N 12 5T4 C6 C5 SING N N 13 5T4 C6 C9 SING N N 14 5T4 C11 C12 SING N N 15 5T4 C11 N4 SING N N 16 5T4 C12 C13 SING N N 17 5T4 N3 C9 SING N N 18 5T4 N3 C10 SING N N 19 5T4 N4 C10 SING N N 20 5T4 N4 C14 SING N N 21 5T4 C10 O DOUB N N 22 5T4 C13 C14 SING N N 23 5T4 C1 H1 SING N N 24 5T4 C2 H2 SING N N 25 5T4 C4 H3 SING N N 26 5T4 C4 H4 SING N N 27 5T4 C5 H5 SING N N 28 5T4 C5 H6 SING N N 29 5T4 C6 H7 SING N N 30 5T4 C8 H8 SING N N 31 5T4 C8 H9 SING N N 32 5T4 C9 H10 SING N N 33 5T4 C9 H11 SING N N 34 5T4 C13 H12 SING N N 35 5T4 C13 H13 SING N N 36 5T4 C14 H14 SING N N 37 5T4 C14 H15 SING N N 38 5T4 C12 H16 SING N N 39 5T4 C12 H17 SING N N 40 5T4 C11 H18 SING N N 41 5T4 C11 H19 SING N N 42 5T4 N3 H20 SING N N 43 5T4 C7 H21 SING N N 44 5T4 C7 H22 SING N N 45 5T4 C H23 SING N N 46 # 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 5T4 InChI InChI 1.03 "InChI=1S/C15H23N5O/c21-15(20-8-1-2-9-20)18-12-13-4-10-19(11-5-13)14-16-6-3-7-17-14/h3,6-7,13H,1-2,4-5,8-12H2,(H,18,21)" 5T4 InChIKey InChI 1.03 FCFQJWMZANDTQL-UHFFFAOYSA-N 5T4 SMILES_CANONICAL CACTVS 3.385 "O=C(NCC1CCN(CC1)c2ncccn2)N3CCCC3" 5T4 SMILES CACTVS 3.385 "O=C(NCC1CCN(CC1)c2ncccn2)N3CCCC3" 5T4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cnc(nc1)N2CCC(CC2)CNC(=O)N3CCCC3" 5T4 SMILES "OpenEye OEToolkits" 2.0.4 "c1cnc(nc1)N2CCC(CC2)CNC(=O)N3CCCC3" # 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 5T4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5T4 "Create component" 2015-11-26 RCSB 5T4 "Initial release" 2016-02-03 RCSB #