data_10V # _chem_comp.id 10V _chem_comp.name "3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 N6 O2 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 458.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 10V _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 4H3I _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 10V C1 C1 C 0 1 Y N N 28.394 10.915 18.284 -5.704 0.049 2.182 C1 10V 1 10V C2 C2 C 0 1 Y N N 29.080 10.553 19.474 -6.776 0.522 1.452 C2 10V 2 10V C3 C3 C 0 1 Y N N 28.319 10.315 20.650 -6.586 0.979 0.145 C3 10V 3 10V C4 C4 C 0 1 Y N N 26.915 10.436 20.635 -5.311 0.955 -0.419 C4 10V 4 10V C5 C5 C 0 1 Y N N 26.207 10.794 19.460 -4.237 0.476 0.323 C5 10V 5 10V C6 C6 C 0 1 Y N N 26.974 11.033 18.282 -4.439 0.028 1.628 C6 10V 6 10V C7 C7 C 0 1 Y N N 24.703 10.915 19.484 -2.878 0.447 -0.271 C7 10V 7 10V C8 C8 C 0 1 Y N N 23.890 10.470 20.564 -1.762 -0.021 0.421 C8 10V 8 10V C9 C9 C 0 1 Y N N 22.468 10.690 20.366 -0.620 0.023 -0.260 C9 10V 9 10V S1 S1 S 0 1 Y N N 22.243 11.432 18.852 -0.906 0.680 -1.866 S1 10V 10 10V C10 C10 C 0 1 Y N N 23.912 11.471 18.459 -2.621 0.864 -1.524 C10 10V 11 10V C11 C11 C 0 1 N N R 21.348 10.336 21.317 0.720 -0.424 0.266 C11 10V 12 10V C12 C12 C 0 1 N N R 20.734 11.629 21.887 1.643 -0.949 -0.855 C12 10V 13 10V C13 C13 C 0 1 N N N 21.506 12.233 23.101 1.429 -2.407 -1.102 C13 10V 14 10V N1 N1 N 0 1 N N N 22.277 11.344 23.860 0.784 -3.220 -0.255 N1 10V 15 10V C14 C14 C 0 1 N N N 22.316 9.977 23.618 0.225 -2.725 0.911 C14 10V 16 10V N2 N2 N 0 1 N N N 21.835 9.483 22.430 0.589 -1.460 1.300 N2 10V 17 10V N3 N3 N 0 1 N N N 22.806 9.134 24.526 -0.623 -3.427 1.607 N3 10V 18 10V C15 C15 C 0 1 N N N 20.164 9.603 20.652 1.544 0.752 0.844 C15 10V 19 10V C16 C16 C 0 1 N N N 23.071 11.948 24.974 0.668 -4.648 -0.565 C16 10V 20 10V O1 O1 O 0 1 N N N 21.418 13.435 23.348 1.864 -2.882 -2.129 O1 10V 21 10V C17 C17 C 0 1 N N N 28.963 9.947 21.880 -7.698 1.470 -0.612 C17 10V 22 10V N4 N4 N 0 1 N N N 29.452 9.648 22.888 -8.579 1.860 -1.213 N4 10V 23 10V C18 C18 C 0 1 N N N 19.302 11.259 22.236 3.061 -0.701 -0.310 C18 10V 24 10V N5 N5 N 0 1 N N N 18.981 10.153 21.318 2.954 0.319 0.748 N5 10V 25 10V C19 C19 C 0 1 Y N N 15.371 9.118 21.651 5.986 2.284 0.097 C19 10V 26 10V C20 C20 C 0 1 Y N N 16.640 9.627 22.060 5.166 1.197 0.358 C20 10V 27 10V C21 C21 C 0 1 Y N N 17.684 9.677 21.062 3.791 1.401 0.486 C21 10V 28 10V C23 C23 C 0 1 Y N N 16.228 8.763 19.430 4.036 3.666 0.119 C23 10V 29 10V C24 C24 C 0 1 Y N N 15.160 8.683 20.331 5.403 3.539 -0.023 C24 10V 30 10V C25 C25 C 0 1 N N N 16.055 9.682 24.453 7.110 -0.173 0.343 C25 10V 31 10V O2 O2 O 0 1 N N N 16.892 10.072 23.377 5.693 -0.050 0.488 O2 10V 32 10V N6 N6 N 0 1 Y N N 17.447 9.245 19.785 3.277 2.613 0.358 N6 10V 33 10V H1 H1 H 0 1 N N N 28.951 11.101 17.378 -5.855 -0.303 3.191 H1 10V 34 10V H2 H2 H 0 1 N N N 30.156 10.461 19.485 -7.762 0.540 1.891 H2 10V 35 10V H3 H3 H 0 1 N N N 26.363 10.251 21.544 -5.159 1.306 -1.429 H3 10V 36 10V H4 H4 H 0 1 N N N 26.468 11.309 17.369 -3.605 -0.343 2.205 H4 10V 37 10V H5 H5 H 0 1 N N N 24.295 10.009 21.453 -1.820 -0.391 1.434 H5 10V 38 10V H6 H6 H 0 1 N N N 24.308 11.873 17.538 -3.355 1.257 -2.213 H6 10V 39 10V H7 H7 H 0 1 N N N 20.715 12.383 21.087 1.485 -0.378 -1.770 H7 10V 40 10V H8 H8 H 0 1 N N N 23.118 9.609 25.349 -0.874 -4.316 1.311 H8 10V 41 10V H10 H10 H 0 1 N N N 20.135 9.809 19.572 1.384 1.654 0.253 H10 10V 42 10V H11 H11 H 0 1 N N N 20.235 8.518 20.817 1.273 0.929 1.885 H11 10V 43 10V H12 H12 H 0 1 N N N 23.632 11.158 25.495 1.520 -5.181 -0.144 H12 10V 44 10V H13 H13 H 0 1 N N N 23.774 12.688 24.564 -0.254 -5.039 -0.136 H13 10V 45 10V H14 H14 H 0 1 N N N 22.391 12.443 25.683 0.653 -4.784 -1.646 H14 10V 46 10V H15 H15 H 0 1 N N N 18.627 12.112 22.070 3.465 -1.624 0.105 H15 10V 47 10V H16 H16 H 0 1 N N N 19.228 10.931 23.283 3.707 -0.341 -1.111 H16 10V 48 10V H17 H17 H 0 1 N N N 14.562 9.066 22.365 7.053 2.159 -0.007 H17 10V 49 10V H18 H18 H 0 1 N N N 16.077 8.429 18.414 3.579 4.640 0.022 H18 10V 50 10V H19 H19 H 0 1 N N N 14.200 8.298 20.021 6.014 4.408 -0.219 H19 10V 51 10V H20 H20 H 0 1 N N N 16.422 10.134 25.386 7.404 0.167 -0.649 H20 10V 52 10V H21 H21 H 0 1 N N N 15.027 10.023 24.260 7.607 0.435 1.099 H21 10V 53 10V H22 H22 H 0 1 N N N 16.066 8.586 24.547 7.398 -1.217 0.470 H22 10V 54 10V H23 H23 H 0 1 N N N 21.812 8.491 22.308 0.758 -1.262 2.234 H23 10V 55 # 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 10V C6 C1 DOUB Y N 1 10V C6 C5 SING Y N 2 10V C1 C2 SING Y N 3 10V C10 S1 SING Y N 4 10V C10 C7 DOUB Y N 5 10V S1 C9 SING Y N 6 10V C23 N6 DOUB Y N 7 10V C23 C24 SING Y N 8 10V C5 C7 SING N N 9 10V C5 C4 DOUB Y N 10 10V C2 C3 DOUB Y N 11 10V C7 C8 SING Y N 12 10V N6 C21 SING Y N 13 10V C24 C19 DOUB Y N 14 10V C9 C8 DOUB Y N 15 10V C9 C11 SING N N 16 10V C4 C3 SING Y N 17 10V C3 C17 SING N N 18 10V C15 C11 SING N N 19 10V C15 N5 SING N N 20 10V C21 N5 SING N N 21 10V C21 C20 DOUB Y N 22 10V C11 C12 SING N N 23 10V C11 N2 SING N N 24 10V N5 C18 SING N N 25 10V C19 C20 SING Y N 26 10V C17 N4 TRIP N N 27 10V C12 C18 SING N N 28 10V C12 C13 SING N N 29 10V C20 O2 SING N N 30 10V N2 C14 SING N N 31 10V C13 O1 DOUB N N 32 10V C13 N1 SING N N 33 10V O2 C25 SING N N 34 10V C14 N1 SING N N 35 10V C14 N3 DOUB N N 36 10V N1 C16 SING N N 37 10V C1 H1 SING N N 38 10V C2 H2 SING N N 39 10V C4 H3 SING N N 40 10V C6 H4 SING N N 41 10V C8 H5 SING N N 42 10V C10 H6 SING N N 43 10V C12 H7 SING N N 44 10V N3 H8 SING N N 45 10V C15 H10 SING N N 46 10V C15 H11 SING N N 47 10V C16 H12 SING N N 48 10V C16 H13 SING N N 49 10V C16 H14 SING N N 50 10V C18 H15 SING N N 51 10V C18 H16 SING N N 52 10V C19 H17 SING N N 53 10V C23 H18 SING N N 54 10V C24 H19 SING N N 55 10V C25 H20 SING N N 56 10V C25 H21 SING N N 57 10V C25 H22 SING N N 58 10V N2 H23 SING N N 59 # 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 10V SMILES ACDLabs 12.01 "O=C4N(C(=[N@H])NC5(c2scc(c1cc(C#N)ccc1)c2)CN(c3ncccc3OC)CC45)C" 10V InChI InChI 1.03 "InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(21-19(32-2)7-4-8-27-21)14-24(18,28-23(29)26)20-10-17(13-33-20)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1" 10V InChIKey InChI 1.03 OVZBZLASXPSCEA-UUOWRZLLSA-N 10V SMILES_CANONICAL CACTVS 3.370 "COc1cccnc1N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N" 10V SMILES CACTVS 3.370 "COc1cccnc1N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4scc(c4)c5cccc(c5)C#N" 10V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)OC)c4cc(cs4)c5cccc(c5)C#N" 10V SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5c(cccn5)OC" # 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 10V "SYSTEMATIC NAME" ACDLabs 12.01 "3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile" 10V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[5-[(4aR,7aR)-2-azanylidene-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxidanylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 10V "Create component" 2012-09-24 RCSB 10V "Initial release" 2012-11-02 RCSB #