data_0NU # _chem_comp.id 0NU _chem_comp.name "3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-27 _chem_comp.pdbx_modified_date 2012-05-25 _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 308.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0NU _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 4E6D _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 0NU N5 N5 N 0 1 N N N -1.608 -52.128 -18.133 -6.082 -2.310 1.050 N5 XXX 1 0NU C15 C15 C 0 1 N N N -1.228 -51.059 -18.311 -5.526 -1.475 0.518 C15 XXX 2 0NU C14 C14 C 0 1 N N N -0.567 -49.780 -18.551 -4.806 -0.391 -0.170 C14 XXX 3 0NU C13 C13 C 0 1 N N N -0.958 -49.235 -19.996 -3.460 -0.191 0.478 C13 XXX 4 0NU O O O 0 1 N N N -1.419 -50.003 -20.834 -3.133 -0.882 1.420 O XXX 5 0NU N4 N4 N 0 1 N N N -0.810 -47.919 -20.250 -2.621 0.754 0.012 N4 XXX 6 0NU C11 C11 C 0 1 N N N -0.291 -47.001 -19.242 -3.004 1.598 -1.129 C11 XXX 7 0NU C10 C10 C 0 1 N N N -1.365 -46.007 -18.838 -1.907 1.512 -2.195 C10 XXX 8 0NU C9 C9 C 0 1 N N N -1.899 -45.277 -20.070 -0.560 1.878 -1.567 C9 XXX 9 0NU C12 C12 C 0 1 N N N -1.174 -47.253 -21.503 -1.308 0.965 0.637 C12 XXX 10 0NU C8 C8 C 0 1 N N R -2.261 -46.262 -21.178 -0.229 0.883 -0.453 C8 XXX 11 0NU N3 N3 N 0 1 Y N N -2.668 -45.564 -22.391 1.075 1.217 0.125 N3 XXX 12 0NU C4 C4 C 0 1 Y N N -3.936 -45.020 -22.534 2.180 0.404 0.163 C4 XXX 13 0NU C3 C3 C 0 1 Y N N -5.084 -44.970 -21.750 2.481 -0.894 -0.269 C3 XXX 14 0NU C C C 0 1 Y N N -5.573 -45.464 -20.494 1.732 -1.948 -0.955 C XXX 15 0NU C7 C7 C 0 1 Y N N -1.949 -45.240 -23.522 1.416 2.396 0.717 C7 XXX 16 0NU N2 N2 N 0 1 Y N N -2.628 -44.516 -24.381 2.654 2.350 1.118 N2 XXX 17 0NU C5 C5 C 0 1 Y N N -3.878 -44.354 -23.787 3.188 1.142 0.806 C5 XXX 18 0NU C6 C6 C 0 1 Y N N -4.994 -43.638 -24.202 4.443 0.552 0.992 C6 XXX 19 0NU N1 N1 N 0 1 Y N N -6.111 -43.540 -23.472 4.686 -0.670 0.576 N1 XXX 20 0NU C2 C2 C 0 1 Y N N -6.142 -44.184 -22.292 3.769 -1.408 -0.046 C2 XXX 21 0NU N N N 0 1 Y N N -7.183 -44.216 -21.410 3.788 -2.683 -0.562 N XXX 22 0NU C1 C1 C 0 1 Y N N -6.841 -44.997 -20.340 2.568 -2.988 -1.102 C1 XXX 23 0NU H14 H14 H 0 1 N N N 0.523 -49.916 -18.494 -4.668 -0.656 -1.219 H14 XXX 24 0NU H15 H15 H 0 1 N N N -0.886 -49.055 -17.788 -5.383 0.530 -0.101 H15 XXX 25 0NU H11 H11 H 0 1 N N N 0.026 -47.573 -18.358 -3.947 1.244 -1.545 H11 XXX 26 0NU H10 H10 H 0 1 N N N 0.571 -46.457 -19.655 -3.112 2.631 -0.799 H10 XXX 27 0NU H8 H8 H 0 1 N N N -0.937 -45.274 -18.138 -1.861 0.497 -2.589 H8 XXX 28 0NU H9 H9 H 0 1 N N N -2.191 -46.543 -18.347 -2.132 2.207 -3.005 H9 XXX 29 0NU H6 H6 H 0 1 N N N -1.127 -44.587 -20.441 0.218 1.841 -2.330 H6 XXX 30 0NU H7 H7 H 0 1 N N N -2.797 -44.707 -19.789 -0.615 2.884 -1.151 H7 XXX 31 0NU H13 H13 H 0 1 N N N -1.542 -47.992 -22.230 -1.276 1.947 1.110 H13 XXX 32 0NU H12 H12 H 0 1 N N N -0.300 -46.731 -21.921 -1.133 0.191 1.385 H12 XXX 33 0NU H1 H1 H 0 1 N N N -3.126 -46.839 -20.820 -0.198 -0.128 -0.859 H1 XXX 34 0NU H2 H2 H 0 1 N N N -5.033 -46.091 -19.799 0.704 -1.898 -1.281 H2 XXX 35 0NU H5 H5 H 0 1 N N N -0.928 -45.551 -23.685 0.758 3.243 0.836 H5 XXX 36 0NU H4 H4 H 0 1 N N N -4.958 -43.137 -25.158 5.224 1.110 1.485 H4 XXX 37 0NU H H H 0 1 N N N -8.057 -43.744 -21.527 4.552 -3.280 -0.539 H XXX 38 0NU H3 H3 H 0 1 N N N -7.483 -45.211 -19.498 2.315 -3.927 -1.573 H3 XXX 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 0NU N2 C5 SING Y N 1 0NU N2 C7 DOUB Y N 2 0NU C6 C5 DOUB Y N 3 0NU C6 N1 SING Y N 4 0NU C5 C4 SING Y N 5 0NU C7 N3 SING Y N 6 0NU N1 C2 DOUB Y N 7 0NU C4 N3 SING Y N 8 0NU C4 C3 DOUB Y N 9 0NU N3 C8 SING N N 10 0NU C2 C3 SING Y N 11 0NU C2 N SING Y N 12 0NU C3 C SING Y N 13 0NU C12 C8 SING N N 14 0NU C12 N4 SING N N 15 0NU N C1 SING Y N 16 0NU C8 C9 SING N N 17 0NU O C13 DOUB N N 18 0NU C C1 DOUB Y N 19 0NU N4 C13 SING N N 20 0NU N4 C11 SING N N 21 0NU C9 C10 SING N N 22 0NU C13 C14 SING N N 23 0NU C11 C10 SING N N 24 0NU C14 C15 SING N N 25 0NU C15 N5 TRIP N N 26 0NU C14 H14 SING N N 27 0NU C14 H15 SING N N 28 0NU C11 H11 SING N N 29 0NU C11 H10 SING N N 30 0NU C10 H8 SING N N 31 0NU C10 H9 SING N N 32 0NU C9 H6 SING N N 33 0NU C9 H7 SING N N 34 0NU C12 H13 SING N N 35 0NU C12 H12 SING N N 36 0NU C8 H1 SING N N 37 0NU C H2 SING N N 38 0NU C7 H5 SING N N 39 0NU C6 H4 SING N N 40 0NU N H SING N N 41 0NU C1 H3 SING N N 42 # 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 0NU SMILES ACDLabs 12.01 "O=C(N4CCCC(n1c2c3ccnc3ncc2nc1)C4)CC#N" 0NU InChI InChI 1.03 "InChI=1S/C16H16N6O/c17-5-3-14(23)21-7-1-2-11(9-21)22-10-20-13-8-19-16-12(15(13)22)4-6-18-16/h4,6,8,10-11H,1-3,7,9H2,(H,18,19)/t11-/m1/s1" 0NU InChIKey InChI 1.03 XTKGOBBIBUQFHY-LLVKDONJSA-N 0NU SMILES_CANONICAL CACTVS 3.370 "O=C(CC#N)N1CCC[C@H](C1)n2cnc3cnc4[nH]ccc4c23" 0NU SMILES CACTVS 3.370 "O=C(CC#N)N1CCC[CH](C1)n2cnc3cnc4[nH]ccc4c23" 0NU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1c3c(cn2)ncn3[C@@H]4CCCN(C4)C(=O)CC#N" 0NU SMILES "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1c3c(cn2)ncn3C4CCCN(C4)C(=O)CC#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 0NU "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0NU "Create component" 2012-03-27 RCSB #