data_HGV # _chem_comp.id HGV _chem_comp.name "2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 N5 O11 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-02 _chem_comp.pdbx_modified_date 2018-08-17 _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 503.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HGV _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 6CR6 _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 HGV PA P1 P 0 1 N N N 4.651 5.382 15.360 1.718 -1.322 -0.880 PA HGV 1 HGV O1A O1 O 0 1 N N N 3.527 5.481 16.347 1.398 -1.025 -2.430 O1A HGV 2 HGV O2A O2 O 0 1 N N N 6.003 5.483 15.995 2.307 -2.673 -0.748 O2A HGV 3 HGV O3A O3 O 0 1 N N N 4.601 3.984 14.571 2.760 -0.226 -0.328 O3A HGV 4 HGV "O5'" O4 O 0 1 N N N 4.476 6.526 14.254 0.356 -1.245 -0.026 "O5'" HGV 5 HGV PB P2 P 0 1 N N N 3.507 2.834 14.368 4.342 0.008 -0.516 PB HGV 6 HGV O2B O5 O 0 1 N N N 3.432 2.437 12.882 4.644 0.210 -1.951 O2B HGV 7 HGV O1B O6 O 0 1 N N N 2.141 3.290 14.850 5.143 -1.280 0.024 O1B HGV 8 HGV C3B C1 C 0 1 N N S 3.993 1.322 15.292 4.855 1.481 0.427 C3B HGV 9 HGV C4B C2 C 0 1 N N N 5.492 1.252 15.355 4.220 1.443 1.818 C4B HGV 10 HGV PG P3 P 0 1 N N N 3.290 1.324 17.009 6.671 1.498 0.587 PG HGV 11 HGV O1G O7 O 0 1 N N N 3.069 2.797 17.495 7.339 1.539 -0.877 O1G HGV 12 HGV O2G O8 O 0 1 N N N 4.284 0.619 17.961 7.124 2.800 1.420 O2G HGV 13 HGV O3G O9 O 0 1 N N N 1.952 0.618 16.991 7.115 0.279 1.298 O3G HGV 14 HGV "C5'" C3 C 0 1 N N N 3.184 6.581 13.594 -0.728 -2.160 -0.205 "C5'" HGV 15 HGV "C4'" C4 C 0 1 N N R 3.348 6.662 12.124 -1.860 -1.804 0.761 "C4'" HGV 16 HGV "O4'" O10 O 0 1 N N N 4.281 8.010 11.781 -2.469 -0.549 0.389 "O4'" HGV 17 HGV "C1'" C5 C 0 1 N N R 4.902 7.763 10.658 -3.782 -0.530 0.975 "C1'" HGV 18 HGV N9 N1 N 0 1 Y N N 6.328 7.775 10.924 -4.710 0.181 0.093 N9 HGV 19 HGV C4 C6 C 0 1 Y N N 7.297 8.067 9.999 -5.878 0.796 0.469 C4 HGV 20 HGV N3 N2 N 0 1 Y N N 7.274 8.435 8.681 -6.524 0.959 1.619 N3 HGV 21 HGV C2 C7 C 0 1 Y N N 8.395 8.682 8.049 -7.662 1.620 1.661 C2 HGV 22 HGV N1 N3 N 0 1 Y N N 9.578 8.587 8.661 -8.215 2.147 0.585 N1 HGV 23 HGV C6 C8 C 0 1 Y N N 9.695 8.221 9.937 -7.642 2.036 -0.609 C6 HGV 24 HGV N6 N4 N 0 1 N N N 10.929 8.116 10.559 -8.230 2.592 -1.732 N6 HGV 25 HGV C5 C9 C 0 1 Y N N 8.523 7.955 10.667 -6.426 1.340 -0.705 C5 HGV 26 HGV N7 N5 N 0 1 Y N N 8.251 7.587 11.956 -5.580 1.034 -1.719 N7 HGV 27 HGV C8 C10 C 0 1 Y N N 6.924 7.476 12.072 -4.570 0.359 -1.252 C8 HGV 28 HGV "C2'" C11 C 0 1 N N N 4.493 6.290 10.199 -4.232 -1.995 1.138 "C2'" HGV 29 HGV "C3'" C12 C 0 1 N N S 4.009 5.643 11.553 -3.021 -2.824 0.639 "C3'" HGV 30 HGV "O3'" O11 O 0 1 N N N 3.144 4.470 11.275 -2.800 -3.959 1.479 "O3'" HGV 31 HGV H1 H1 H 0 1 N N N 3.882 5.593 17.221 1.010 -0.155 -2.591 H1 HGV 32 HGV H2 H2 H 0 1 N N N 1.518 3.237 14.135 4.992 -1.473 0.960 H2 HGV 33 HGV H3 H3 H 0 1 N N N 3.567 0.457 14.762 4.528 2.380 -0.097 H3 HGV 34 HGV H4 H4 H 0 1 N N N 5.795 0.350 15.907 4.547 0.545 2.342 H4 HGV 35 HGV H5 H5 H 0 1 N N N 5.900 1.212 14.334 4.527 2.324 2.382 H5 HGV 36 HGV H6 H6 H 0 1 N N N 5.879 2.144 15.870 3.135 1.433 1.722 H6 HGV 37 HGV H7 H7 H 0 1 N N N 2.147 2.936 17.675 7.091 2.313 -1.401 H7 HGV 38 HGV H8 H8 H 0 1 N N N 3.862 -0.133 18.360 8.080 2.874 1.544 H8 HGV 39 HGV H9 H9 H 0 1 N N N 2.637 7.468 13.945 -1.091 -2.097 -1.230 H9 HGV 40 HGV H10 H10 H 0 1 N N N 2.612 5.675 13.844 -0.383 -3.174 -0.003 H10 HGV 41 HGV H11 H11 H 0 1 N N N 2.366 6.820 11.654 -1.491 -1.763 1.785 H11 HGV 42 HGV H12 H12 H 0 1 N N N 4.647 8.470 9.855 -3.746 -0.040 1.948 H12 HGV 43 HGV H13 H13 H 0 1 N N N 8.361 8.969 7.008 -8.162 1.734 2.612 H13 HGV 44 HGV H14 H14 H 0 1 N N N 11.652 8.351 9.909 -9.070 3.071 -1.653 H14 HGV 45 HGV H15 H15 H 0 1 N N N 10.964 8.743 11.337 -7.802 2.504 -2.598 H15 HGV 46 HGV H16 H16 H 0 1 N N N 6.408 7.184 12.975 -3.744 -0.009 -1.842 H16 HGV 47 HGV H17 H17 H 0 1 N N N 3.682 6.314 9.456 -4.437 -2.216 2.185 H17 HGV 48 HGV H18 H18 H 0 1 N N N 5.355 5.748 9.783 -5.111 -2.194 0.525 H18 HGV 49 HGV H19 H19 H 0 1 N N N 4.889 5.335 12.136 -3.160 -3.129 -0.398 H19 HGV 50 HGV H20 H20 H 0 1 N N N 3.322 3.787 11.910 -3.540 -4.580 1.503 H20 HGV 51 # 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 HGV C2 N1 DOUB Y N 1 HGV C2 N3 SING Y N 2 HGV N1 C6 SING Y N 3 HGV N3 C4 DOUB Y N 4 HGV C6 N6 SING N N 5 HGV C6 C5 DOUB Y N 6 HGV C4 C5 SING Y N 7 HGV C4 N9 SING Y N 8 HGV "C2'" "C1'" SING N N 9 HGV "C2'" "C3'" SING N N 10 HGV "C1'" N9 SING N N 11 HGV "C1'" "O4'" SING N N 12 HGV C5 N7 SING Y N 13 HGV N9 C8 SING Y N 14 HGV "O3'" "C3'" SING N N 15 HGV "C3'" "C4'" SING N N 16 HGV "O4'" "C4'" SING N N 17 HGV N7 C8 DOUB Y N 18 HGV "C4'" "C5'" SING N N 19 HGV O2B PB DOUB N N 20 HGV "C5'" "O5'" SING N N 21 HGV "O5'" PA SING N N 22 HGV PB O3A SING N N 23 HGV PB O1B SING N N 24 HGV PB C3B SING N N 25 HGV O3A PA SING N N 26 HGV C3B C4B SING N N 27 HGV C3B PG SING N N 28 HGV PA O2A DOUB N N 29 HGV PA O1A SING N N 30 HGV O3G PG DOUB N N 31 HGV PG O1G SING N N 32 HGV PG O2G SING N N 33 HGV O1A H1 SING N N 34 HGV O1B H2 SING N N 35 HGV C3B H3 SING N N 36 HGV C4B H4 SING N N 37 HGV C4B H5 SING N N 38 HGV C4B H6 SING N N 39 HGV O1G H7 SING N N 40 HGV O2G H8 SING N N 41 HGV "C5'" H9 SING N N 42 HGV "C5'" H10 SING N N 43 HGV "C4'" H11 SING N N 44 HGV "C1'" H12 SING N N 45 HGV C2 H13 SING N N 46 HGV N6 H14 SING N N 47 HGV N6 H15 SING N N 48 HGV C8 H16 SING N N 49 HGV "C2'" H17 SING N N 50 HGV "C2'" H18 SING N N 51 HGV "C3'" H19 SING N N 52 HGV "O3'" H20 SING N N 53 # 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 HGV SMILES ACDLabs 12.01 "P(=O)(O)(OP(O)(C(C)P(O)(O)=O)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O" HGV InChI InChI 1.03 "InChI=1S/C12H20N5O11P3/c1-6(29(19,20)21)30(22,23)28-31(24,25)26-3-8-7(18)2-9(27-8)17-5-16-10-11(13)14-4-15-12(10)17/h4-9,18H,2-3H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7-,8+,9+/m0/s1" HGV InChIKey InChI 1.03 XGUYUUUETUJOLT-RBXMUDONSA-N HGV SMILES_CANONICAL CACTVS 3.385 "C[C@@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23" HGV SMILES CACTVS 3.385 "C[CH]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3c(N)ncnc23" HGV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2ncnc3N)O" HGV SMILES "OpenEye OEToolkits" 2.0.6 "CC(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC1C(CC(O1)n2cnc3c2ncnc3N)O" # 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 HGV "SYSTEMATIC NAME" ACDLabs 12.01 "2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine" HGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(1~{S})-1-[[[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]ethyl]phosphonic 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 HGV "Create component" 2018-07-02 RCSB HGV "Initial release" 2018-08-22 RCSB #