data_NG3 # _chem_comp.id NG3 _chem_comp.name "3'-amino-2',3'-dideoxyguanosine 5'-(tetrahydrogen triphosphate)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N6 O12 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3'-amino-dGTP" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-25 _chem_comp.pdbx_modified_date 2021-03-01 _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 506.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NG3 _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 6UR9 _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 NG3 C2 C1 C 0 1 N N N -16.858 -12.955 -11.953 -7.415 1.631 1.109 C2 NG3 1 NG3 C4 C2 C 0 1 Y N N -18.775 -14.511 -12.000 -5.525 0.618 0.097 C4 NG3 2 NG3 C5 C3 C 0 1 Y N N -19.207 -13.798 -13.236 -6.104 0.823 -1.149 C5 NG3 3 NG3 C6 C4 C 0 1 N N N -18.445 -12.885 -13.556 -7.419 1.471 -1.203 C6 NG3 4 NG3 C8 C5 C 0 1 Y N N -20.802 -15.463 -12.851 -4.199 -0.150 -1.478 C8 NG3 5 NG3 "C1'" C6 C 0 1 N N R -19.825 -16.392 -10.826 -3.363 -0.408 0.889 "C1'" NG3 6 NG3 "C2'" C7 C 0 1 N N N -20.518 -15.668 -9.674 -3.737 -1.802 1.430 "C2'" NG3 7 NG3 "C3'" C8 C 0 1 N N S -21.859 -16.329 -9.633 -2.488 -2.669 1.140 "C3'" NG3 8 NG3 "C4'" C9 C 0 1 N N S -21.579 -17.723 -10.090 -1.379 -1.598 0.980 "C4'" NG3 9 NG3 "C5'" C10 C 0 1 N N N -22.842 -18.261 -10.748 -0.230 -2.136 0.125 "C5'" NG3 10 NG3 N1 N1 N 0 1 N N N -17.444 -12.501 -13.031 -8.000 1.839 -0.051 N1 NG3 11 NG3 O6 O1 O 0 1 N N N -18.819 -12.185 -14.713 -7.970 1.674 -2.273 O6 NG3 12 NG3 "O4'" O2 O 0 1 N N N -20.559 -17.595 -11.057 -2.052 -0.513 0.308 "O4'" NG3 13 NG3 N2 N2 N 0 1 N N N -15.634 -12.419 -11.398 -8.057 2.029 2.251 N2 NG3 14 NG3 N3 N3 N 0 1 N N N -17.562 -14.074 -11.342 -6.201 1.031 1.217 N3 NG3 15 NG3 "N3'" N4 N 0 1 N N N -22.433 -16.331 -8.279 -2.196 -3.563 2.269 "N3'" NG3 16 NG3 N7 N5 N 0 1 Y N N -20.346 -14.507 -13.520 -5.249 0.334 -2.077 N7 NG3 17 NG3 N9 N6 N 0 1 Y N N -19.837 -15.483 -11.925 -4.331 0.007 -0.130 N9 NG3 18 NG3 O1A O3 O 0 1 N N N -25.508 -17.927 -12.216 1.885 -1.487 -2.296 O1A NG3 19 NG3 O1B O4 O 0 1 N N N -25.719 -14.251 -9.644 5.050 0.423 -2.205 O1B NG3 20 NG3 O1G O5 O 0 1 N N N -28.649 -16.830 -11.769 6.635 3.210 1.388 O1G NG3 21 NG3 O2A O6 O 0 1 N N N -24.494 -16.681 -13.824 2.822 -2.679 -0.279 O2A NG3 22 NG3 O2B O7 O 0 1 N N N -26.477 -16.391 -9.912 5.517 -1.207 -0.335 O2B NG3 23 NG3 O2G O8 O 0 1 N N N -29.548 -14.929 -10.812 7.344 0.723 1.861 O2G NG3 24 NG3 O3A O9 O 0 1 N N N -24.610 -15.608 -11.497 3.209 -0.190 -0.431 O3A NG3 25 NG3 O3B O10 O 0 1 N N N -27.122 -14.710 -11.739 5.302 1.230 0.284 O3B NG3 26 NG3 O3G O11 O 0 1 N N N -29.287 -15.063 -13.110 7.667 1.773 -0.412 O3G NG3 27 NG3 "O5'" O12 O 0 1 N N N -22.969 -17.634 -11.986 0.828 -1.176 0.091 "O5'" NG3 28 NG3 PA P1 P 0 1 N N N -24.411 -16.973 -12.394 2.200 -1.411 -0.719 PA NG3 29 NG3 PB P2 P 0 1 N N N -25.986 -15.247 -10.678 4.786 0.037 -0.665 PB NG3 30 NG3 PG P3 P 0 1 N N N -28.626 -15.372 -11.853 6.757 1.735 0.754 PG NG3 31 NG3 H1 H1 H 0 1 N N N -21.685 -16.072 -12.980 -3.354 -0.605 -1.973 H1 NG3 32 NG3 H2 H2 H 0 1 N N N -18.791 -16.625 -10.532 -3.350 0.315 1.704 H2 NG3 33 NG3 H3 H3 H 0 1 N N N -19.974 -15.814 -8.729 -3.928 -1.756 2.502 H3 NG3 34 NG3 H4 H4 H 0 1 N N N -20.612 -14.592 -9.881 -4.606 -2.195 0.903 H4 NG3 35 NG3 H5 H5 H 0 1 N N N -22.543 -15.833 -10.337 -2.615 -3.238 0.219 H5 NG3 36 NG3 H6 H6 H 0 1 N N N -21.278 -18.362 -9.247 -1.012 -1.277 1.956 H6 NG3 37 NG3 H7 H7 H 0 1 N N N -23.717 -18.035 -10.121 0.139 -3.067 0.556 H7 NG3 38 NG3 H8 H8 H 0 1 N N N -22.760 -19.349 -10.885 -0.586 -2.320 -0.888 H8 NG3 39 NG3 H9 H9 H 0 1 N N N -15.178 -11.649 -11.844 -7.644 1.881 3.116 H9 NG3 40 NG3 H10 H10 H 0 1 N N N -15.244 -12.819 -10.569 -8.924 2.459 2.195 H10 NG3 41 NG3 H11 H11 H 0 1 N N N -17.225 -14.517 -10.511 -5.808 0.895 2.093 H11 NG3 42 NG3 H12 H12 H 0 1 N N N -22.613 -15.390 -7.991 -2.961 -4.199 2.433 H12 NG3 43 NG3 H13 H13 H 0 1 N N N -23.289 -16.849 -8.281 -1.334 -4.065 2.119 H13 NG3 44 NG3 H15 H15 H 0 1 N N N -25.939 -18.074 -13.050 1.475 -0.687 -2.655 H15 NG3 45 NG3 H16 H16 H 0 1 N N N -25.932 -14.613 -8.792 4.601 1.230 -2.491 H16 NG3 46 NG3 H17 H17 H 0 1 N N N -29.079 -17.185 -12.538 7.475 3.578 1.693 H17 NG3 47 NG3 H18 H18 H 0 1 N N N -30.326 -14.561 -11.213 6.798 0.648 2.655 H18 NG3 48 # # 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 NG3 O6 C6 DOUB N N 1 NG3 O2A PA DOUB N N 2 NG3 C6 C5 SING N N 3 NG3 C6 N1 SING N N 4 NG3 N7 C5 SING Y N 5 NG3 N7 C8 DOUB Y N 6 NG3 C5 C4 DOUB Y N 7 NG3 O3G PG DOUB N N 8 NG3 N1 C2 DOUB N N 9 NG3 C8 N9 SING Y N 10 NG3 PA O1A SING N N 11 NG3 PA "O5'" SING N N 12 NG3 PA O3A SING N N 13 NG3 C4 N9 SING Y N 14 NG3 C4 N3 SING N N 15 NG3 "O5'" "C5'" SING N N 16 NG3 C2 N2 SING N N 17 NG3 C2 N3 SING N N 18 NG3 N9 "C1'" SING N N 19 NG3 PG O1G SING N N 20 NG3 PG O3B SING N N 21 NG3 PG O2G SING N N 22 NG3 O3B PB SING N N 23 NG3 O3A PB SING N N 24 NG3 "O4'" "C1'" SING N N 25 NG3 "O4'" "C4'" SING N N 26 NG3 "C1'" "C2'" SING N N 27 NG3 "C5'" "C4'" SING N N 28 NG3 PB O2B DOUB N N 29 NG3 PB O1B SING N N 30 NG3 "C4'" "C3'" SING N N 31 NG3 "C2'" "C3'" SING N N 32 NG3 "C3'" "N3'" SING N N 33 NG3 C8 H1 SING N N 34 NG3 "C1'" H2 SING N N 35 NG3 "C2'" H3 SING N N 36 NG3 "C2'" H4 SING N N 37 NG3 "C3'" H5 SING N N 38 NG3 "C4'" H6 SING N N 39 NG3 "C5'" H7 SING N N 40 NG3 "C5'" H8 SING N N 41 NG3 N2 H9 SING N N 42 NG3 N2 H10 SING N N 43 NG3 N3 H11 SING N N 44 NG3 "N3'" H12 SING N N 45 NG3 "N3'" H13 SING N N 46 NG3 O1A H15 SING N N 47 NG3 O1B H16 SING N N 48 NG3 O1G H17 SING N N 49 NG3 O2G H18 SING N N 50 # # 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 NG3 SMILES ACDLabs 12.01 "C=2(N)Nc1n(cnc1C(N=2)=O)C3CC(N)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3" NG3 InChI InChI 1.03 "InChI=1S/C10H17N6O12P3/c11-4-1-6(16-3-13-7-8(16)14-10(12)15-9(7)17)26-5(4)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6H,1-2,11H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17)/t4-,5+,6+/m0/s1" NG3 InChIKey InChI 1.03 ILTYANYMUGEMNF-KVQBGUIXSA-N NG3 SMILES_CANONICAL CACTVS 3.385 "N[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23" NG3 SMILES CACTVS 3.385 "N[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23" NG3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N)NC(=NC2=O)N" NG3 SMILES "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N)NC(=NC2=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 NG3 "SYSTEMATIC NAME" ACDLabs 12.01 "3'-amino-2',3'-dideoxyguanosine 5'-(tetrahydrogen triphosphate)" NG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[[(2~{S},3~{S},5~{R})-3-azanyl-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NG3 "Create component" 2019-10-25 RCSB NG3 "Initial release" 2020-03-18 RCSB NG3 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NG3 _pdbx_chem_comp_synonyms.name "3'-amino-dGTP" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##