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 
# 
