data_GVS
# 
_chem_comp.id                                    GVS 
_chem_comp.name                                  "ethyl {3-[4-amino-5-{3-[(cyclopropylsulfonyl)amino]prop-1-yn-1-yl}-2-oxopyrimidin-1(2H)-yl]oxetan-3-yl}acetate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C17 H22 N4 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-30 
_chem_comp.pdbx_modified_date                    2008-11-21 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        410.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GVS 
_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        2VF3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
GVS CAE  CAE  C 0 1 N N N 44.242 -11.790 -26.422 -7.859 0.592  -1.494 CAE  GVS 1  
GVS CAO  CAO  C 0 1 N N N 44.909 -13.140 -26.711 -7.605 -0.874 -1.138 CAO  GVS 2  
GVS CAF  CAF  C 0 1 N N N 43.906 -12.557 -27.708 -6.434 0.108  -1.219 CAF  GVS 3  
GVS SAG  SAG  S 0 1 N N N 44.558 -11.800 -29.246 -5.662 0.620  0.341  SAG  GVS 4  
GVS OAP  OAP  O 0 1 N N N 43.565 -10.821 -29.765 -5.405 2.018  0.334  OAP  GVS 5  
GVS OAB  OAB  O 0 1 N N N 45.809 -11.021 -28.973 -6.306 -0.001 1.444  OAB  GVS 6  
GVS NAH  NAH  N 0 1 N N N 44.939 -12.992 -30.392 -4.158 -0.072 0.304  NAH  GVS 7  
GVS CAI  CAI  C 0 1 N N N 46.320 -13.560 -30.372 -3.184 0.347  -0.708 CAI  GVS 8  
GVS CAJ  CAJ  C 0 1 N N N 46.521 -14.643 -29.366 -1.844 -0.127 -0.324 CAJ  GVS 9  
GVS CAK  CAK  C 0 1 N N N 46.737 -15.531 -28.484 -0.775 -0.505 -0.018 CAK  GVS 10 
GVS CAL  CAL  C 0 1 N N N 46.981 -16.547 -27.473 0.528  -0.965 0.355  CAL  GVS 11 
GVS CAQ  CAQ  C 0 1 N N N 47.810 -16.293 -26.381 1.619  -0.703 -0.430 CAQ  GVS 12 
GVS CAC  CAC  C 0 1 N N N 46.381 -17.799 -27.561 0.733  -1.726 1.591  CAC  GVS 13 
GVS NAA  NAA  N 0 1 N N N 45.587 -18.069 -28.596 -0.326 -2.013 2.418  NAA  GVS 14 
GVS NAD  NAD  N 0 1 N N N 46.604 -18.739 -26.620 1.957  -2.133 1.897  NAD  GVS 15 
GVS CAM  CAM  C 0 1 N N N 47.393 -18.530 -25.544 2.986  -1.858 1.098  CAM  GVS 16 
GVS OAN  OAN  O 0 1 N N N 47.515 -19.454 -24.729 4.098  -2.248 1.412  OAN  GVS 17 
GVS NAR  NAR  N 0 1 N N N 48.051 -17.271 -25.376 2.839  -1.159 -0.039 NAR  GVS 18 
GVS CAT  CAT  C 0 1 N N N 48.989 -16.933 -24.205 4.012  -0.883 -0.872 CAT  GVS 19 
GVS CAS  CAS  C 0 1 N N N 50.438 -16.697 -24.651 4.735  -2.150 -1.367 CAS  GVS 20 
GVS OAZ  OAZ  O 0 1 N N N 50.138 -15.277 -24.756 3.880  -2.049 -2.523 OAZ  GVS 21 
GVS CBA  CBA  C 0 1 N N N 49.008 -15.453 -23.867 3.676  -0.632 -2.355 CBA  GVS 22 
GVS CAU  CAU  C 0 1 N N N 48.876 -17.760 -22.887 4.946  0.164  -0.262 CAU  GVS 23 
GVS CAV  CAV  C 0 1 N N N 49.951 -18.867 -22.691 4.227  1.485  -0.167 CAV  GVS 24 
GVS OBB  OBB  O 0 1 N N N 50.194 -19.685 -23.586 3.069  1.567  -0.500 OBB  GVS 25 
GVS OAW  OAW  O 0 1 N N N 50.644 -18.928 -21.506 4.874  2.570  0.286  OAW  GVS 26 
GVS CAX  CAX  C 0 1 N N N 51.154 -20.270 -21.191 4.120  3.809  0.350  CAX  GVS 27 
GVS CAY  CAY  C 0 1 N N N 52.612 -20.513 -21.623 5.017  4.926  0.886  CAY  GVS 28 
GVS HAE1 1HAE H 0 0 N N N 43.603 -11.465 -25.588 -8.122 0.821  -2.526 HAE1 GVS 29 
GVS HAE2 2HAE H 0 0 N N N 44.584 -10.775 -26.171 -8.333 1.219  -0.738 HAE2 GVS 30 
GVS HAO1 1HAO H 0 0 N N N 45.969 -13.407 -26.831 -7.911 -1.212 -0.147 HAO1 GVS 31 
GVS HAO2 2HAO H 0 0 N N N 45.028 -14.094 -26.176 -7.701 -1.610 -1.936 HAO2 GVS 32 
GVS HAF  HAF  H 0 1 N N N 42.998 -12.949 -28.189 -5.760 0.017  -2.070 HAF  GVS 33 
GVS HAH  HAH  H 0 1 N N N 44.311 -13.754 -30.236 -3.922 -0.754 0.952  HAH  GVS 34 
GVS HAI1 1HAI H 0 0 N N N 46.528 -13.980 -31.367 -3.457 -0.079 -1.673 HAI1 GVS 35 
GVS HAI2 2HAI H 0 0 N N N 46.998 -12.739 -30.097 -3.178 1.434  -0.779 HAI2 GVS 36 
GVS HAQ  HAQ  H 0 1 N N N 48.283 -15.326 -26.296 1.511  -0.142 -1.347 HAQ  GVS 37 
GVS HAA1 1HAA H 0 0 N N N 45.235 -19.002 -28.516 -1.219 -1.712 2.186  HAA1 GVS 38 
GVS HAA2 2HAA H 0 0 N N N 45.375 -17.435 -29.340 -0.181 -2.517 3.234  HAA2 GVS 39 
GVS HAS1 1HAS H 0 0 N N N 51.233 -16.991 -23.949 5.792  -1.997 -1.585 HAS1 GVS 40 
GVS HAS2 2HAS H 0 0 N N N 50.864 -17.249 -25.502 4.547  -3.032 -0.755 HAS2 GVS 41 
GVS HBA1 1HBA H 0 0 N N N 48.099 -14.880 -24.102 2.649  -0.311 -2.526 HBA1 GVS 42 
GVS HBA2 2HBA H 0 0 N N N 49.067 -15.122 -22.820 4.410  -0.016 -2.875 HBA2 GVS 43 
GVS HAU1 1HAU H 0 0 N N N 48.970 -17.056 -22.047 5.249  -0.157 0.735  HAU1 GVS 44 
GVS HAU2 2HAU H 0 0 N N N 47.909 -18.282 -22.938 5.829  0.274  -0.892 HAU2 GVS 45 
GVS HAX1 1HAX H 0 0 N N N 51.098 -20.405 -20.101 3.769  4.072  -0.648 HAX1 GVS 46 
GVS HAX2 2HAX H 0 0 N N N 50.534 -20.985 -21.752 3.265  3.679  1.013  HAX2 GVS 47 
GVS HAY1 1HAY H 0 0 N N N 52.665 -20.571 -22.720 4.451  5.856  0.934  HAY1 GVS 48 
GVS HAY2 2HAY H 0 0 N N N 53.242 -19.684 -21.269 5.368  4.662  1.884  HAY2 GVS 49 
GVS HAY3 3HAY H 0 0 N N N 52.970 -21.458 -21.188 5.872  5.055  0.223  HAY3 GVS 50 
# 
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 
GVS CAE CAO  SING N N 1  
GVS CAE CAF  SING N N 2  
GVS CAO CAF  SING N N 3  
GVS CAF SAG  SING N N 4  
GVS SAG OAP  DOUB N N 5  
GVS SAG OAB  DOUB N N 6  
GVS SAG NAH  SING N N 7  
GVS NAH CAI  SING N N 8  
GVS CAI CAJ  SING N N 9  
GVS CAJ CAK  TRIP N N 10 
GVS CAK CAL  SING N N 11 
GVS CAL CAQ  DOUB N N 12 
GVS CAL CAC  SING N N 13 
GVS CAQ NAR  SING N N 14 
GVS CAC NAA  SING N N 15 
GVS CAC NAD  DOUB N N 16 
GVS NAD CAM  SING N N 17 
GVS CAM OAN  DOUB N N 18 
GVS CAM NAR  SING N N 19 
GVS NAR CAT  SING N N 20 
GVS CAT CAS  SING N N 21 
GVS CAT CBA  SING N N 22 
GVS CAT CAU  SING N N 23 
GVS CAS OAZ  SING N N 24 
GVS OAZ CBA  SING N N 25 
GVS CAU CAV  SING N N 26 
GVS CAV OBB  DOUB N N 27 
GVS CAV OAW  SING N N 28 
GVS OAW CAX  SING N N 29 
GVS CAX CAY  SING N N 30 
GVS CAE HAE1 SING N N 31 
GVS CAE HAE2 SING N N 32 
GVS CAO HAO1 SING N N 33 
GVS CAO HAO2 SING N N 34 
GVS CAF HAF  SING N N 35 
GVS NAH HAH  SING N N 36 
GVS CAI HAI1 SING N N 37 
GVS CAI HAI2 SING N N 38 
GVS CAQ HAQ  SING N N 39 
GVS NAA HAA1 SING N N 40 
GVS NAA HAA2 SING N N 41 
GVS CAS HAS1 SING N N 42 
GVS CAS HAS2 SING N N 43 
GVS CBA HBA1 SING N N 44 
GVS CBA HBA2 SING N N 45 
GVS CAU HAU1 SING N N 46 
GVS CAU HAU2 SING N N 47 
GVS CAX HAX1 SING N N 48 
GVS CAX HAX2 SING N N 49 
GVS CAY HAY1 SING N N 50 
GVS CAY HAY2 SING N N 51 
GVS CAY HAY3 SING N N 52 
# 
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 
GVS SMILES           ACDLabs              10.04 O=S(=O)(NCC#CC=1C(=NC(=O)N(C=1)C2(COC2)CC(=O)OCC)N)C3CC3                                                                                                   
GVS InChI            InChI                1.02b InChI=1/C17H22N4O6S/c1-2-27-14(22)8-17(10-26-11-17)21-9-12(15(18)20-16(21)23)4-3-7-19-28(24,25)13-5-6-13/h9,13,19H,2,5-8,10-11H2,1H3,(H2,18,20,23)/f/h18H2 
GVS InChIKey         InChI                1.02b MIAWQMZUJQYSPX-DZQCGVKKCG                                                                                                                                  
GVS SMILES_CANONICAL CACTVS               3.341 CCOC(=O)CC1(COC1)N2C=C(C#CCN[S](=O)(=O)C3CC3)C(=NC2=O)N                                                                                                    
GVS SMILES           CACTVS               3.341 CCOC(=O)CC1(COC1)N2C=C(C#CCN[S](=O)(=O)C3CC3)C(=NC2=O)N                                                                                                    
GVS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)CC1(COC1)N2C=C(C(=NC2=O)N)C#CCNS(=O)(=O)C3CC3                                                                                                      
GVS SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)CC1(COC1)N2C=C(C(=NC2=O)N)C#CCNS(=O)(=O)C3CC3                                                                                                      
# 
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 
GVS "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl {3-[4-amino-5-{3-[(cyclopropylsulfonyl)amino]prop-1-yn-1-yl}-2-oxopyrimidin-1(2H)-yl]oxetan-3-yl}acetate" 
GVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 2-[3-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxo-pyrimidin-1-yl]oxetan-3-yl]ethanoate"     
# 
