data_10Q # _chem_comp.id 10Q _chem_comp.name "2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H19 N7 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-24 _chem_comp.pdbx_modified_date 2012-11-02 _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 453.519 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 10Q _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 4H3G _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 10Q C1 C1 C 0 1 N N R 21.955 10.717 21.186 -0.822 0.371 0.254 C1 10Q 1 10Q C2 C2 C 0 1 N N R 21.495 12.118 21.625 -1.750 0.879 -0.870 C2 10Q 2 10Q N1 N1 N 0 1 N N N 22.691 11.670 23.790 -0.911 3.163 -0.289 N1 10Q 3 10Q C3 C3 C 0 1 N N N 22.571 10.297 23.580 -0.347 2.681 0.881 C3 10Q 4 10Q C4 C4 C 0 1 N N N 22.249 12.634 22.879 -1.549 2.338 -1.129 C4 10Q 5 10Q N2 N2 N 0 1 N N N 22.173 9.835 22.352 -0.713 1.411 1.287 N2 10Q 6 10Q C5 C5 C 0 1 Y N N 23.185 10.898 20.311 0.526 -0.054 -0.267 C5 10Q 7 10Q N3 N3 N 0 1 N N N 19.630 10.789 21.067 -3.050 -0.387 0.743 N3 10Q 8 10Q C6 C6 C 0 1 N N N 20.788 10.164 20.432 -1.637 -0.808 0.842 C6 10Q 9 10Q C7 C7 C 0 1 N N N 19.977 11.999 21.819 -3.166 0.624 -0.324 C7 10Q 10 10Q C8 C8 C 0 1 Y N N 24.560 10.848 20.749 1.665 0.009 0.419 C8 10Q 11 10Q C9 C9 C 0 1 Y N N 25.499 11.059 19.714 2.790 -0.442 -0.269 C9 10Q 12 10Q S1 S1 S 0 1 Y N N 23.158 11.212 18.628 0.827 -0.715 -1.868 S1 10Q 13 10Q C10 C10 C 0 1 Y N N 24.863 11.279 18.468 2.544 -0.870 -1.520 C10 10Q 14 10Q C11 C11 C 0 1 Y N N 18.321 10.298 21.018 -3.873 -1.471 0.491 C11 10Q 15 10Q N4 N4 N 0 1 N N N 29.816 9.515 23.602 8.517 -1.764 -1.190 N4 10Q 16 10Q N5 N5 N 0 1 N N N 22.859 9.432 24.556 0.494 3.395 1.571 N5 10Q 17 10Q C12 C12 C 0 1 Y N N 26.986 11.058 19.959 4.148 -0.447 0.329 C12 10Q 18 10Q C13 C13 C 0 1 Y N N 17.722 9.505 19.965 -5.261 -1.282 0.371 C13 10Q 19 10Q C14 C14 C 0 1 N N N 29.403 9.963 22.623 7.627 -1.387 -0.593 C14 10Q 20 10Q O1 O1 O 0 1 N N N 22.438 13.840 23.023 -1.989 2.801 -2.160 O1 10Q 21 10Q C15 C15 C 0 1 Y N N 16.381 9.095 20.102 -6.073 -2.393 0.115 C15 10Q 22 10Q C16 C16 C 0 1 Y N N 27.521 10.518 21.154 5.232 -0.910 -0.409 C16 10Q 23 10Q C17 C17 C 0 1 N N N 23.336 12.152 25.049 -0.808 4.589 -0.610 C17 10Q 24 10Q C18 C18 C 0 1 Y N N 28.912 10.521 21.401 6.505 -0.912 0.160 C18 10Q 25 10Q N6 N6 N 0 1 Y N N 17.567 10.643 22.112 -3.349 -2.679 0.358 N6 10Q 26 10Q C19 C19 C 0 1 Y N N 27.898 11.607 19.017 4.340 0.017 1.630 C19 10Q 27 10Q C20 C20 C 0 1 Y N N 16.280 10.222 22.230 -4.097 -3.739 0.117 C20 10Q 28 10Q C21 C21 C 0 1 Y N N 29.294 11.610 19.259 5.603 0.013 2.190 C21 10Q 29 10Q C22 C22 C 0 1 Y N N 15.644 9.455 21.248 -5.470 -3.633 -0.009 C22 10Q 30 10Q C23 C23 C 0 1 Y N N 29.816 11.067 20.458 6.683 -0.450 1.466 C23 10Q 31 10Q C24 C24 C 0 1 N N N 18.405 9.094 18.753 -5.834 0.023 0.508 C24 10Q 32 10Q N7 N7 N 0 1 N N N 19.003 8.791 17.802 -6.288 1.059 0.617 N7 10Q 33 10Q H1 H1 H 0 1 N N N 21.685 12.819 20.799 -1.589 0.303 -1.781 H1 10Q 34 10Q H2 H2 H 0 1 N N N 20.743 9.069 20.528 -1.470 -1.712 0.258 H2 10Q 35 10Q H3 H3 H 0 1 N N N 20.845 10.437 19.368 -1.364 -0.974 1.884 H3 10Q 36 10Q H4 H4 H 0 1 N N N 19.458 12.879 21.410 -3.578 1.547 0.084 H4 10Q 37 10Q H5 H5 H 0 1 N N N 19.724 11.886 22.884 -3.809 0.250 -1.120 H5 10Q 38 10Q H6 H6 H 0 1 N N N 24.845 10.666 21.775 1.713 0.382 1.431 H6 10Q 39 10Q H7 H7 H 0 1 N N N 25.383 11.464 17.540 3.286 -1.255 -2.205 H7 10Q 40 10Q H8 H8 H 0 1 N N N 23.151 9.895 25.393 0.738 4.284 1.268 H8 10Q 41 10Q H10 H10 H 0 1 N N N 15.917 8.503 19.327 -7.143 -2.285 0.017 H10 10Q 42 10Q H11 H11 H 0 1 N N N 26.853 10.096 21.890 5.089 -1.266 -1.418 H11 10Q 43 10Q H12 H12 H 0 1 N N N 23.631 11.289 25.664 -0.261 5.101 0.182 H12 10Q 44 10Q H13 H13 H 0 1 N N N 24.228 12.746 24.800 -0.280 4.711 -1.555 H13 10Q 45 10Q H14 H14 H 0 1 N N N 22.625 12.776 25.610 -1.808 5.015 -0.694 H14 10Q 46 10Q H15 H15 H 0 1 N N N 27.519 12.030 18.098 3.499 0.380 2.202 H15 10Q 47 10Q H16 H16 H 0 1 N N N 15.726 10.490 23.117 -3.629 -4.706 0.016 H16 10Q 48 10Q H17 H17 H 0 1 N N N 29.965 12.029 18.524 5.745 0.374 3.198 H17 10Q 49 10Q H18 H18 H 0 1 N N N 14.616 9.147 21.365 -6.068 -4.511 -0.206 H18 10Q 50 10Q H19 H19 H 0 1 N N N 30.879 11.069 20.649 7.668 -0.451 1.909 H19 10Q 51 10Q H20 H20 H 0 1 N N N 22.023 8.853 22.240 -0.891 1.214 2.220 H20 10Q 52 # 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 10Q N7 C24 TRIP N N 1 10Q C10 S1 SING Y N 2 10Q C10 C9 DOUB Y N 3 10Q S1 C5 SING Y N 4 10Q C24 C13 SING N N 5 10Q C19 C21 DOUB Y N 6 10Q C19 C12 SING Y N 7 10Q C21 C23 SING Y N 8 10Q C9 C12 SING N N 9 10Q C9 C8 SING Y N 10 10Q C12 C16 DOUB Y N 11 10Q C13 C15 DOUB Y N 12 10Q C13 C11 SING Y N 13 10Q C15 C22 SING Y N 14 10Q C5 C8 DOUB Y N 15 10Q C5 C1 SING N N 16 10Q C6 N3 SING N N 17 10Q C6 C1 SING N N 18 10Q C23 C18 DOUB Y N 19 10Q C11 N3 SING N N 20 10Q C11 N6 DOUB Y N 21 10Q N3 C7 SING N N 22 10Q C16 C18 SING Y N 23 10Q C1 C2 SING N N 24 10Q C1 N2 SING N N 25 10Q C22 C20 DOUB Y N 26 10Q C18 C14 SING N N 27 10Q C2 C7 SING N N 28 10Q C2 C4 SING N N 29 10Q N6 C20 SING Y N 30 10Q N2 C3 SING N N 31 10Q C14 N4 TRIP N N 32 10Q C4 O1 DOUB N N 33 10Q C4 N1 SING N N 34 10Q C3 N1 SING N N 35 10Q C3 N5 DOUB N N 36 10Q N1 C17 SING N N 37 10Q C2 H1 SING N N 38 10Q C6 H2 SING N N 39 10Q C6 H3 SING N N 40 10Q C7 H4 SING N N 41 10Q C7 H5 SING N N 42 10Q C8 H6 SING N N 43 10Q C10 H7 SING N N 44 10Q N5 H8 SING N N 45 10Q C15 H10 SING N N 46 10Q C16 H11 SING N N 47 10Q C17 H12 SING N N 48 10Q C17 H13 SING N N 49 10Q C17 H14 SING N N 50 10Q C19 H15 SING N N 51 10Q C20 H16 SING N N 52 10Q C21 H17 SING N N 53 10Q C22 H18 SING N N 54 10Q C23 H19 SING N N 55 10Q N2 H20 SING N N 56 # 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 10Q SMILES ACDLabs 12.01 "N#Cc1cccnc1N4CC5(c3scc(c2cc(C#N)ccc2)c3)NC(=[N@H])N(C(=O)C5C4)C" 10Q InChI InChI 1.03 "InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1" 10Q InChIKey InChI 1.03 LWVMTILRDSZVMA-CYFREDJKSA-N 10Q SMILES_CANONICAL CACTVS 3.370 "CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3C#N)c4scc(c4)c5cccc(c5)C#N" 10Q SMILES CACTVS 3.370 "CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3C#N)c4scc(c4)c5cccc(c5)C#N" 10Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)C#N)c4cc(cs4)c5cccc(c5)C#N" 10Q SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5c(cccn5)C#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 10Q "SYSTEMATIC NAME" ACDLabs 12.01 "2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile" 10Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4aR,7aR)-2-azanylidene-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxidanylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 10Q "Create component" 2012-09-24 RCSB 10Q "Initial release" 2012-11-02 RCSB #