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 2011-06-04 _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 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" GVS InChI InChI 1.03 "InChI=1S/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)" GVS InChIKey InChI 1.03 MIAWQMZUJQYSPX-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GVS "Create component" 2007-10-30 EBI GVS "Modify descriptor" 2011-06-04 RCSB #