data_VAA # _chem_comp.id VAA _chem_comp.name "N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 N8 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-06-27 _chem_comp.pdbx_modified_date 2011-06-04 _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 444.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VAA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1GAX _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 VAA N N N 0 1 N N N 181.099 121.698 19.080 2.856 -1.045 2.257 N VAA 1 VAA CA CA C 0 1 N N S 180.445 120.696 18.175 2.018 -1.069 3.462 CA VAA 2 VAA CB CB C 0 1 N N N 180.596 119.220 18.776 2.867 -0.704 4.682 CB VAA 3 VAA CG1 CG1 C 0 1 N N N 179.918 119.052 20.189 4.005 -1.715 4.832 CG1 VAA 4 VAA CG2 CG2 C 0 1 N N N 182.020 118.895 18.942 3.451 0.697 4.495 CG2 VAA 5 VAA C C C 0 1 N N N 178.967 120.936 18.020 0.896 -0.073 3.315 C VAA 6 VAA O O O 0 1 N N N 178.259 120.048 17.471 1.058 0.926 2.649 O VAA 7 VAA S S S 0 1 N N N 176.809 122.489 18.427 -1.518 0.799 3.760 S VAA 8 VAA O1S O1S O 0 1 N N N 176.528 123.865 18.976 -2.653 0.193 4.363 O1S VAA 9 VAA O2S O2S O 0 1 N N N 176.262 122.307 17.094 -0.967 2.057 4.123 O2S VAA 10 VAA N3S N3S N 0 1 N N N 178.502 122.137 18.517 -0.285 -0.295 3.923 N3S VAA 11 VAA "N5'" N5* N 0 1 N N N 175.898 121.510 19.468 -1.871 0.911 2.146 "N5'" VAA 12 VAA "C5'" C5* C 0 1 N N N 175.759 120.324 18.891 -2.308 -0.276 1.408 "C5'" VAA 13 VAA "C4'" C4* C 0 1 N N R 175.113 119.435 19.795 -2.567 0.098 -0.052 "C4'" VAA 14 VAA "O4'" O4* O 0 1 N N N 173.787 119.911 19.966 -1.352 0.571 -0.658 "O4'" VAA 15 VAA "C1'" C1* C 0 1 N N R 172.886 119.053 19.173 -1.378 0.149 -2.038 "C1'" VAA 16 VAA N9 N9 N 0 1 Y N N 172.045 119.845 18.303 -0.023 0.127 -2.596 N9 VAA 17 VAA C4 C4 C 0 1 Y N N 170.655 119.557 18.116 0.315 0.315 -3.912 C4 VAA 18 VAA N3 N3 N 0 1 Y N N 169.920 118.522 18.702 -0.360 0.567 -5.029 N3 VAA 19 VAA C2 C2 C 0 1 Y N N 168.619 118.535 18.308 0.269 0.707 -6.177 C2 VAA 20 VAA N1 N1 N 0 1 Y N N 168.028 119.412 17.451 1.581 0.612 -6.281 N1 VAA 21 VAA C6 C6 C 0 1 Y N N 168.805 120.448 16.875 2.341 0.368 -5.219 C6 VAA 22 VAA N6 N6 N 0 1 N N N 168.209 121.322 16.018 3.716 0.270 -5.338 N6 VAA 23 VAA C5 C5 C 0 1 Y N N 170.198 120.545 17.212 1.715 0.211 -3.970 C5 VAA 24 VAA N7 N7 N 0 1 Y N N 171.237 121.408 16.851 2.149 -0.038 -2.712 N7 VAA 25 VAA C8 C8 C 0 1 Y N N 172.254 120.965 17.497 1.130 -0.088 -1.904 C8 VAA 26 VAA "C2'" C2* C 0 1 N N R 173.791 118.040 18.452 -1.965 -1.283 -1.968 "C2'" VAA 27 VAA "O2'" O2* O 0 1 N N N 173.095 116.767 18.386 -2.585 -1.641 -3.204 "O2'" VAA 28 VAA "C3'" C3* C 0 1 N N S 175.015 118.050 19.275 -3.021 -1.146 -0.839 "C3'" VAA 29 VAA "O3'" O3* O 0 1 N N N 174.938 117.173 20.422 -4.323 -0.948 -1.394 "O3'" VAA 30 VAA HN2 HN2 H 0 1 N N N 181.002 122.638 18.697 3.646 -1.645 2.441 HN2 VAA 31 VAA H H H 0 1 N N N 182.073 121.461 19.267 3.218 -0.106 2.174 H VAA 32 VAA HA HA H 0 1 N N N 180.953 120.802 17.188 1.602 -2.068 3.596 HA VAA 33 VAA HB HB H 0 1 N N N 180.088 118.541 18.051 2.244 -0.722 5.576 HB VAA 34 VAA HG11 1HG1 H 0 0 N N N 180.023 118.023 20.607 4.610 -1.454 5.700 HG11 VAA 35 VAA HG12 2HG1 H 0 0 N N N 180.302 119.813 20.906 3.589 -2.713 4.965 HG12 VAA 36 VAA HG13 3HG1 H 0 0 N N N 178.846 119.358 20.153 4.628 -1.697 3.937 HG13 VAA 37 VAA HG21 1HG2 H 0 0 N N N 182.125 117.866 19.360 4.073 0.715 3.600 HG21 VAA 38 VAA HG22 2HG2 H 0 0 N N N 182.592 119.022 17.994 2.640 1.418 4.388 HG22 VAA 39 VAA HG23 3HG2 H 0 0 N N N 182.555 119.655 19.557 4.056 0.958 5.363 HG23 VAA 40 VAA HNS3 3HNS H 0 0 N N N 179.282 122.676 18.890 -0.414 -1.095 4.455 HNS3 VAA 41 VAA "HN'5" 5HN* H 0 0 N N N 175.005 121.930 19.727 -1.788 1.762 1.689 "HN'5" VAA 42 VAA "H5'1" 1H5* H 0 0 N N N 175.229 120.389 17.911 -1.532 -1.040 1.455 "H5'1" VAA 43 VAA "H5'2" 2H5* H 0 0 N N N 176.728 119.918 18.519 -3.226 -0.662 1.852 "H5'2" VAA 44 VAA "H4'" H4* H 0 1 N N N 175.708 119.406 20.737 -3.334 0.871 -0.106 "H4'" VAA 45 VAA "H1'" H1* H 0 1 N N N 172.154 118.495 19.804 -2.024 0.800 -2.627 "H1'" VAA 46 VAA H2 H2 H 0 1 N N N 167.972 117.747 18.729 -0.310 0.907 -7.066 H2 VAA 47 VAA H61 1H6 H 0 1 N N N 168.768 122.067 15.603 4.136 0.380 -6.206 H61 VAA 48 VAA H62 2H6 H 0 1 N N N 167.400 121.736 16.481 4.260 0.090 -4.555 H62 VAA 49 VAA H8 H8 H 0 1 N N N 173.213 121.494 17.371 1.190 -0.272 -0.841 H8 VAA 50 VAA "H2'" H2* H 0 1 N N N 174.048 118.268 17.391 -1.196 -2.006 -1.697 "H2'" VAA 51 VAA "HO'2" 2HO* H 0 0 N N N 173.654 116.141 17.940 -2.929 -2.538 -3.095 "HO'2" VAA 52 VAA "H3'" H3* H 0 1 N N N 175.878 117.711 18.655 -3.010 -2.027 -0.198 "H3'" VAA 53 VAA "HT'3" 3HT* H 0 0 N N N 174.875 116.285 20.088 -4.524 -1.732 -1.922 "HT'3" VAA 54 # 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 VAA N CA SING N N 1 VAA N HN2 SING N N 2 VAA N H SING N N 3 VAA CA CB SING N N 4 VAA CA C SING N N 5 VAA CA HA SING N N 6 VAA CB CG1 SING N N 7 VAA CB CG2 SING N N 8 VAA CB HB SING N N 9 VAA CG1 HG11 SING N N 10 VAA CG1 HG12 SING N N 11 VAA CG1 HG13 SING N N 12 VAA CG2 HG21 SING N N 13 VAA CG2 HG22 SING N N 14 VAA CG2 HG23 SING N N 15 VAA C O DOUB N N 16 VAA C N3S SING N N 17 VAA S O1S DOUB N N 18 VAA S O2S DOUB N N 19 VAA S N3S SING N N 20 VAA S "N5'" SING N N 21 VAA N3S HNS3 SING N N 22 VAA "N5'" "C5'" SING N N 23 VAA "N5'" "HN'5" SING N N 24 VAA "C5'" "C4'" SING N N 25 VAA "C5'" "H5'1" SING N N 26 VAA "C5'" "H5'2" SING N N 27 VAA "C4'" "O4'" SING N N 28 VAA "C4'" "C3'" SING N N 29 VAA "C4'" "H4'" SING N N 30 VAA "O4'" "C1'" SING N N 31 VAA "C1'" N9 SING N N 32 VAA "C1'" "C2'" SING N N 33 VAA "C1'" "H1'" SING N N 34 VAA N9 C4 SING Y N 35 VAA N9 C8 SING Y N 36 VAA C4 N3 SING Y N 37 VAA C4 C5 DOUB Y N 38 VAA N3 C2 DOUB Y N 39 VAA C2 N1 SING Y N 40 VAA C2 H2 SING N N 41 VAA N1 C6 DOUB Y N 42 VAA C6 N6 SING N N 43 VAA C6 C5 SING Y N 44 VAA N6 H61 SING N N 45 VAA N6 H62 SING N N 46 VAA C5 N7 SING Y N 47 VAA N7 C8 DOUB Y N 48 VAA C8 H8 SING N N 49 VAA "C2'" "O2'" SING N N 50 VAA "C2'" "C3'" SING N N 51 VAA "C2'" "H2'" SING N N 52 VAA "O2'" "HO'2" SING N N 53 VAA "C3'" "O3'" SING N N 54 VAA "C3'" "H3'" SING N N 55 VAA "O3'" "HT'3" SING N N 56 # 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 VAA SMILES ACDLabs 10.04 "O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C" VAA SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" VAA SMILES CACTVS 3.341 "CC(C)[CH](N)C(=O)N[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" VAA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N" VAA SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)NS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N" VAA InChI InChI 1.03 "InChI=1S/C15H24N8O6S/c1-6(2)8(16)14(26)22-30(27,28)21-3-7-10(24)11(25)15(29-7)23-5-20-9-12(17)18-4-19-13(9)23/h4-8,10-11,15,21,24-25H,3,16H2,1-2H3,(H,22,26)(H2,17,18,19)/t7-,8+,10-,11-,15-/m1/s1" VAA InChIKey InChI 1.03 ILBDFTSSTCBHRF-CYUGOOACSA-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 VAA "SYSTEMATIC NAME" ACDLabs 10.04 "5'-deoxy-5'-[(L-valylsulfamoyl)amino]adenosine" VAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfamoyl]-3-methyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VAA "Create component" 2000-06-27 RCSB VAA "Modify descriptor" 2011-06-04 RCSB #