data_CGK # _chem_comp.id CGK _chem_comp.name "3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H27 N5 O16 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-11 _chem_comp.pdbx_modified_date 2012-06-15 _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 675.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CGK _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 4F56 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 CGK O O O 0 1 N N N -19.278 -3.219 -10.677 6.743 -2.581 -0.397 O CGK 1 CGK CX CX C 0 1 N N R -19.650 -2.381 -11.811 7.528 -1.444 -0.033 CX CGK 2 CGK CY CY C 0 1 N N N -21.183 -2.439 -12.026 9.017 -1.745 -0.219 CY CGK 3 CGK CT CT C 0 1 N N N -21.663 -3.786 -12.548 9.291 -2.073 -1.688 CT CGK 4 CGK CI CI C 0 1 N N N -22.819 -3.517 -13.484 10.757 -2.370 -1.871 CI CGK 5 CGK OI2 OI2 O 0 1 N N N -24.000 -3.186 -12.957 11.232 -2.686 -3.086 OI2 CGK 6 CGK OI1 OI1 O 0 1 N N N -22.688 -3.591 -14.707 11.506 -2.323 -0.924 OI1 CGK 7 CGK O1 O1 O 0 1 N N N -18.953 -2.856 -12.960 7.260 -1.066 1.320 O1 CGK 8 CGK C2 C2 C 0 1 N N R -19.060 -1.892 -14.013 6.750 0.238 1.552 C2 CGK 9 CGK C1 C1 C 0 1 N N R -18.721 -0.528 -13.424 6.009 0.772 0.281 C1 CGK 10 CGK SX SX S 0 1 N N N -19.172 -0.658 -11.724 7.042 0.014 -1.037 SX CGK 11 CGK C3 C3 C 0 1 N N R -17.934 -2.145 -14.991 5.588 0.144 2.571 C3 CGK 12 CGK O2 O2 O 0 1 N N N -17.791 -3.554 -15.211 5.709 -1.043 3.359 O2 CGK 13 CGK C4 C4 C 0 1 N N R -16.763 -1.572 -14.223 4.318 0.084 1.702 C4 CGK 14 CGK O3 O3 O 0 1 N N N -17.295 -0.412 -13.559 4.739 0.099 0.328 O3 CGK 15 CGK C5 C5 C 0 1 N N N -15.602 -1.215 -15.138 3.434 1.300 1.987 C5 CGK 16 CGK O4 O4 O 0 1 N N N -16.036 -0.158 -15.991 2.208 1.178 1.264 O4 CGK 17 CGK P1 P1 P 0 1 N N N -15.507 -0.124 -17.514 1.038 2.282 1.330 P1 CGK 18 CGK O5 O5 O 0 1 N N N -14.042 0.109 -17.579 0.438 2.341 2.823 O5 CGK 19 CGK O6 O6 O 0 1 N N N -15.930 -1.445 -18.306 1.589 3.607 0.967 O6 CGK 20 CGK O7 O7 O 0 1 N N N -16.305 1.096 -18.157 -0.132 1.886 0.297 O7 CGK 21 CGK P2 P2 P 0 1 N N N -16.088 2.688 -17.978 -1.323 2.705 -0.411 P2 CGK 22 CGK O9 O9 O 0 1 N N N -17.412 3.286 -18.313 -1.914 3.654 0.559 O9 CGK 23 CGK O8 O8 O 0 1 N N N -15.425 3.032 -16.565 -0.739 3.521 -1.671 O8 CGK 24 CGK O10 O10 O 0 1 N N N -14.960 2.944 -19.091 -2.456 1.678 -0.916 O10 CGK 25 CGK CA1 CA1 C 0 1 N N N -15.310 2.825 -20.464 -3.692 2.104 -1.492 CA1 CGK 26 CGK CA2 CA2 C 0 1 N N R -14.034 3.029 -21.261 -4.532 0.879 -1.859 CA2 CGK 27 CGK OA3 OA3 O 0 1 N N N -14.353 2.907 -22.645 -4.998 0.213 -0.664 OA3 CGK 28 CGK CA5 CA5 C 0 1 N N R -13.716 3.945 -23.377 -6.134 -0.573 -1.086 CA5 CGK 29 CGK CA4 CA4 C 0 1 N N R -13.712 5.105 -22.417 -6.896 0.333 -2.077 CA4 CGK 30 CGK OA2 OA2 O 0 1 N N N -12.702 6.013 -22.847 -7.432 -0.440 -3.153 OA2 CGK 31 CGK CA3 CA3 C 0 1 N N S -13.410 4.410 -21.094 -5.819 1.311 -2.597 CA3 CGK 32 CGK OA1 OA1 O 0 1 N N N -11.995 4.199 -20.909 -5.655 1.171 -4.010 OA1 CGK 33 CGK N9A N9A N 0 1 Y N N -14.561 4.060 -24.576 -6.982 -0.900 0.063 N9A CGK 34 CGK C4A C4A C 0 1 Y N N -14.230 3.447 -25.705 -7.853 -1.957 0.154 C4A CGK 35 CGK C5M C5M C 0 1 Y N N -15.327 3.740 -26.635 -8.440 -1.865 1.428 C5M CGK 36 CGK N7A N7A N 0 1 Y N N -16.234 4.491 -25.979 -7.908 -0.778 2.036 N7A CGK 37 CGK C8A C8A C 0 1 Y N N -15.765 4.668 -24.714 -7.048 -0.214 1.238 C8A CGK 38 CGK N3A N3A N 0 1 Y N N -13.153 2.709 -26.095 -8.210 -2.951 -0.652 N3A CGK 39 CGK C2A C2A C 0 1 Y N N -13.102 2.234 -27.356 -9.100 -3.841 -0.266 C2A CGK 40 CGK N1A N1A N 0 1 Y N N -14.082 2.461 -28.259 -9.680 -3.796 0.920 N1A CGK 41 CGK C6A C6A C 0 1 Y N N -15.194 3.184 -27.991 -9.390 -2.835 1.791 C6A CGK 42 CGK N6A N6A N 0 1 N N N -16.162 3.398 -28.913 -10.002 -2.796 3.032 N6A CGK 43 CGK H1 H1 H 0 1 N N N -19.732 -2.919 -9.899 5.792 -2.457 -0.278 H1 CGK 44 CGK H2 H2 H 0 1 N N N -21.464 -1.662 -12.752 9.603 -0.873 0.074 H2 CGK 45 CGK H3 H3 H 0 1 N N N -21.679 -2.239 -11.065 9.296 -2.596 0.402 H3 CGK 46 CGK H4 H4 H 0 1 N N N -21.995 -4.418 -11.711 8.705 -2.945 -1.981 H4 CGK 47 CGK H5 H5 H 0 1 N N N -20.850 -4.292 -13.089 9.012 -1.222 -2.309 H5 CGK 48 CGK H6 H6 H 0 1 N N N -24.629 -3.041 -13.654 12.179 -2.868 -3.154 H6 CGK 49 CGK H7 H7 H 0 1 N N N -20.043 -1.892 -14.506 7.534 0.922 1.879 H7 CGK 50 CGK H8 H8 H 0 1 N N N -19.287 0.291 -13.893 5.945 1.858 0.223 H8 CGK 51 CGK H9 H9 H 0 1 N N N -18.097 -1.593 -15.929 5.570 1.026 3.211 H9 CGK 52 CGK H10 H10 H 0 1 N N N -18.542 -3.877 -15.694 4.979 -1.181 3.977 H10 CGK 53 CGK H11 H11 H 0 1 N N N -16.422 -2.310 -13.482 3.768 -0.833 1.911 H11 CGK 54 CGK H12 H12 H 0 1 N N N -15.316 -2.090 -15.740 3.223 1.353 3.055 H12 CGK 55 CGK H13 H13 H 0 1 N N N -14.740 -0.884 -14.539 3.952 2.207 1.674 H13 CGK 56 CGK H14 H14 H 0 1 N N N -13.633 -0.582 -18.086 0.059 1.505 3.128 H14 CGK 57 CGK H15 H15 H 0 1 N N N -15.997 3.616 -16.080 -0.335 2.961 -2.349 H15 CGK 58 CGK H16 H16 H 0 1 N N N -16.052 3.591 -20.734 -4.236 2.716 -0.773 H16 CGK 59 CGK H17 H17 H 0 1 N N N -15.726 1.826 -20.664 -3.492 2.689 -2.390 H17 CGK 60 CGK H18 H18 H 0 1 N N N -13.299 2.265 -20.967 -3.953 0.193 -2.476 H18 CGK 61 CGK H19 H19 H 0 1 N N N -12.686 3.673 -23.650 -5.800 -1.484 -1.584 H19 CGK 62 CGK H20 H20 H 0 1 N N N -14.703 5.582 -22.381 -7.690 0.877 -1.565 H20 CGK 63 CGK H21 H21 H 0 1 N N N -12.675 6.759 -22.259 -7.921 0.079 -3.806 H21 CGK 64 CGK H22 H22 H 0 1 N N N -13.865 4.950 -20.251 -6.079 2.338 -2.342 H22 CGK 65 CGK H23 H23 H 0 1 N N N -11.845 3.765 -20.077 -6.434 1.428 -4.523 H23 CGK 66 CGK H24 H24 H 0 1 N N N -16.277 5.213 -23.934 -6.476 0.673 1.471 H24 CGK 67 CGK H25 H25 H 0 1 N N N -12.245 1.649 -27.656 -9.368 -4.636 -0.946 H25 CGK 68 CGK H26 H26 H 0 1 N N N -15.912 2.949 -29.770 -10.651 -3.476 3.274 H26 CGK 69 CGK H27 H27 H 0 1 N N N -17.027 3.023 -28.581 -9.782 -2.090 3.659 H27 CGK 70 # 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 CGK N6A C6A SING N N 1 CGK N1A C6A DOUB Y N 2 CGK N1A C2A SING Y N 3 CGK C6A C5M SING Y N 4 CGK C2A N3A DOUB Y N 5 CGK C5M N7A SING Y N 6 CGK C5M C4A DOUB Y N 7 CGK N3A C4A SING Y N 8 CGK N7A C8A DOUB Y N 9 CGK C4A N9A SING Y N 10 CGK C8A N9A SING Y N 11 CGK N9A CA5 SING N N 12 CGK CA5 OA3 SING N N 13 CGK CA5 CA4 SING N N 14 CGK OA2 CA4 SING N N 15 CGK OA3 CA2 SING N N 16 CGK CA4 CA3 SING N N 17 CGK CA2 CA3 SING N N 18 CGK CA2 CA1 SING N N 19 CGK CA3 OA1 SING N N 20 CGK CA1 O10 SING N N 21 CGK O10 P2 SING N N 22 CGK O9 P2 DOUB N N 23 CGK O6 P1 DOUB N N 24 CGK O7 P2 SING N N 25 CGK O7 P1 SING N N 26 CGK P2 O8 SING N N 27 CGK O5 P1 SING N N 28 CGK P1 O4 SING N N 29 CGK O4 C5 SING N N 30 CGK O2 C3 SING N N 31 CGK C5 C4 SING N N 32 CGK C3 C4 SING N N 33 CGK C3 C2 SING N N 34 CGK OI1 CI DOUB N N 35 CGK C4 O3 SING N N 36 CGK C2 C1 SING N N 37 CGK C2 O1 SING N N 38 CGK O3 C1 SING N N 39 CGK CI OI2 SING N N 40 CGK CI CT SING N N 41 CGK C1 SX SING N N 42 CGK O1 CX SING N N 43 CGK CT CY SING N N 44 CGK CY CX SING N N 45 CGK CX SX SING N N 46 CGK CX O SING N N 47 CGK O H1 SING N N 48 CGK CY H2 SING N N 49 CGK CY H3 SING N N 50 CGK CT H4 SING N N 51 CGK CT H5 SING N N 52 CGK OI2 H6 SING N N 53 CGK C2 H7 SING N N 54 CGK C1 H8 SING N N 55 CGK C3 H9 SING N N 56 CGK O2 H10 SING N N 57 CGK C4 H11 SING N N 58 CGK C5 H12 SING N N 59 CGK C5 H13 SING N N 60 CGK O5 H14 SING N N 61 CGK O8 H15 SING N N 62 CGK CA1 H16 SING N N 63 CGK CA1 H17 SING N N 64 CGK CA2 H18 SING N N 65 CGK CA5 H19 SING N N 66 CGK CA4 H20 SING N N 67 CGK OA2 H21 SING N N 68 CGK CA3 H22 SING N N 69 CGK OA1 H23 SING N N 70 CGK C8A H24 SING N N 71 CGK C2A H25 SING N N 72 CGK N6A H26 SING N N 73 CGK N6A H27 SING N N 74 # 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 CGK SMILES ACDLabs 12.01 "O=C(O)CCC1(OC2C(O)C(OC2S1)COP(=O)(O)OP(=O)(OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O)O)O" CGK InChI InChI 1.03 ;InChI=1S/C19H27N5O16P2S/c20-15-10-16(22-5-21-15)24(6-23-10)17-13(29)11(27)7(37-17)3-35-41(31,32)40-42(33,34)36-4-8-12(28)14-18(38-8)43-19(30,39-14)2-1-9(25)26/h5-8,11-14,17-18,27-30H,1-4H2,(H,25,26)(H,31,32)(H,33,34)(H2,20,21,22)/t7-,8-,11-,12-,13-,14-,17-,18-,19-/m1/s1 ; CGK InChIKey InChI 1.03 DLPJYEOHCQEPAR-IOFPOCHNSA-N CGK SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H]5S[C@@](O)(CCC(O)=O)O[C@@H]5[C@@H]4O)[C@@H](O)[C@H]3O" CGK SMILES CACTVS 3.370 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]5S[C](O)(CCC(O)=O)O[CH]5[CH]4O)[CH](O)[CH]3O" CGK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@@H]5[C@H](O4)S[C@](O5)(CCC(=O)O)O)O)O)O)N" CGK SMILES "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C5C(O4)SC(O5)(CCC(=O)O)O)O)O)O)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 CGK "SYSTEMATIC NAME" ACDLabs 12.01 ;3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid (non-preferred name) ; CGK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(2R,3aR,5R,6R,6aR)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,6-bis(oxidanyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CGK "Create component" 2012-06-11 PDBJ #