data_777 # _chem_comp.id 777 _chem_comp.name "[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-ethyl-phosphonamidic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N6 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms D-Trp-G _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-28 _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 390.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 777 _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 5KMA _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 777 C1 C1 C 0 1 N N N -31.679 6.541 -23.973 -6.107 0.526 1.012 C1 777 1 777 C3 C2 C 0 1 N N N -31.831 7.198 -22.612 -6.326 2.004 0.685 C3 777 2 777 N4 N1 N 0 1 N N N -32.296 5.219 -23.968 -5.856 -0.218 -0.229 N4 777 3 777 P1 P1 P 0 1 N N N -31.278 3.834 -23.913 -4.561 -1.278 -0.047 P1 777 4 777 O2 O1 O 0 1 N N N -32.055 2.627 -24.390 -4.339 -2.008 -1.314 O2 777 5 777 O3 O2 O 0 1 N N N -30.596 3.767 -22.574 -4.890 -2.329 1.128 O3 777 6 777 "O5'" O3 O 0 1 N N N -30.103 4.176 -24.964 -3.236 -0.445 0.333 "O5'" 777 7 777 "C5'" C3 C 0 1 N N N -30.325 3.998 -26.362 -2.566 0.415 -0.590 "C5'" 777 8 777 "C4'" C4 C 0 1 N N R -29.330 4.884 -27.087 -1.351 1.047 0.091 "C4'" 777 9 777 "O4'" O4 O 0 1 N N N -29.283 4.448 -28.444 -0.373 0.035 0.384 "O4'" 777 10 777 "C3'" C5 C 0 1 N N S -29.755 6.353 -27.103 -0.690 2.066 -0.857 "C3'" 777 11 777 "O3'" O5 O 0 1 N N N -28.797 7.171 -26.397 -0.692 3.370 -0.271 "O3'" 777 12 777 "C2'" C6 C 0 1 N N R -29.883 6.698 -28.589 0.760 1.548 -1.020 "C2'" 777 13 777 "O2'" O6 O 0 1 N N N -29.425 8.009 -28.949 1.694 2.630 -0.999 "O2'" 777 14 777 "C1'" C7 C 0 1 N N R -29.062 5.599 -29.245 0.925 0.647 0.236 "C1'" 777 15 777 N9 N2 N 0 1 Y N N -29.522 5.295 -30.606 1.955 -0.370 0.009 N9 777 16 777 C4 C8 C 0 1 Y N N -28.689 5.130 -31.626 3.295 -0.212 0.185 C4 777 17 777 N3 N3 N 0 1 N N N -27.344 5.211 -31.763 4.100 0.822 0.590 N3 777 18 777 C2 C9 C 0 1 N N N -26.792 4.989 -32.982 5.447 0.659 0.665 C2 777 19 777 N2 N4 N 0 1 N N N -25.444 5.068 -33.104 6.215 1.716 1.074 N2 777 20 777 N1 N5 N 0 1 N N N -27.536 4.725 -34.077 6.041 -0.475 0.361 N1 777 21 777 C8 C10 C 0 1 Y N N -30.793 5.110 -31.010 1.744 -1.650 -0.412 C8 777 22 777 N7 N6 N 0 1 Y N N -30.824 4.831 -32.335 2.885 -2.272 -0.504 N7 777 23 777 C5 C11 C 0 1 Y N N -29.546 4.840 -32.771 3.880 -1.428 -0.146 C5 777 24 777 C6 C12 C 0 1 N N N -28.877 4.625 -34.057 5.338 -1.544 -0.045 C6 777 25 777 O6 O7 O 0 1 N N N -29.571 4.383 -35.075 5.902 -2.591 -0.324 O6 777 26 777 H1 H1 H 0 1 N N N -30.610 6.442 -24.211 -5.248 0.424 1.676 H1 777 27 777 H2 H2 H 0 1 N N N -32.167 7.167 -24.735 -6.995 0.127 1.502 H2 777 28 777 H3 H3 H 0 1 N N N -31.362 8.193 -22.630 -5.438 2.404 0.195 H3 777 29 777 H4 H4 H 0 1 N N N -32.900 7.301 -22.372 -7.184 2.106 0.021 H4 777 30 777 H5 H5 H 0 1 N N N -31.342 6.576 -21.848 -6.512 2.557 1.607 H5 777 31 777 H6 H6 H 0 1 N N N -32.895 5.176 -23.168 -6.685 -0.708 -0.531 H6 777 32 777 H7 H7 H 0 1 N N N -30.755 2.918 -22.179 -5.047 -1.919 1.990 H7 777 33 777 H8 H8 H 0 1 N N N -31.352 4.293 -26.622 -2.239 -0.163 -1.454 H8 777 34 777 H9 H9 H 0 1 N N N -30.165 2.945 -26.639 -3.249 1.200 -0.916 H9 777 35 777 H10 H10 H 0 1 N N N -28.342 4.794 -26.612 -1.658 1.543 1.012 H10 777 36 777 H11 H11 H 0 1 N N N -30.745 6.442 -26.632 -1.202 2.080 -1.819 H11 777 37 777 H12 H12 H 0 1 N N N -28.766 6.907 -25.485 -0.288 4.051 -0.825 H12 777 38 777 H13 H13 H 0 1 N N N -30.935 6.576 -28.886 0.864 0.964 -1.934 H13 777 39 777 H14 H14 H 0 1 N N N -29.964 8.662 -28.519 1.571 3.269 -1.714 H14 777 40 777 H15 H15 H 0 1 N N N -27.999 5.882 -29.252 1.167 1.250 1.112 H15 777 41 777 H16 H16 H 0 1 N N N -26.766 5.431 -30.977 3.704 1.676 0.824 H16 777 42 777 H17 H17 H 0 1 N N N -25.014 4.931 -33.996 5.796 2.560 1.304 H17 777 43 777 H18 H18 H 0 1 N N N -24.880 5.263 -32.302 7.179 1.620 1.135 H18 777 44 777 H19 H19 H 0 1 N N N -31.661 5.175 -30.371 0.779 -2.082 -0.635 H19 777 45 # # 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 777 O6 C6 DOUB N N 1 777 N1 C6 SING N N 2 777 N1 C2 DOUB N N 3 777 C6 C5 SING N N 4 777 N2 C2 SING N N 5 777 C2 N3 SING N N 6 777 C5 N7 SING Y N 7 777 C5 C4 DOUB Y N 8 777 N7 C8 DOUB Y N 9 777 N3 C4 SING N N 10 777 C4 N9 SING Y N 11 777 C8 N9 SING Y N 12 777 N9 "C1'" SING N N 13 777 "C1'" "C2'" SING N N 14 777 "C1'" "O4'" SING N N 15 777 "O2'" "C2'" SING N N 16 777 "C2'" "C3'" SING N N 17 777 "O4'" "C4'" SING N N 18 777 "C3'" "C4'" SING N N 19 777 "C3'" "O3'" SING N N 20 777 "C4'" "C5'" SING N N 21 777 "C5'" "O5'" SING N N 22 777 "O5'" P1 SING N N 23 777 O2 P1 DOUB N N 24 777 C1 N4 SING N N 25 777 C1 C3 SING N N 26 777 N4 P1 SING N N 27 777 P1 O3 SING N N 28 777 C1 H1 SING N N 29 777 C1 H2 SING N N 30 777 C3 H3 SING N N 31 777 C3 H4 SING N N 32 777 C3 H5 SING N N 33 777 N4 H6 SING N N 34 777 O3 H7 SING N N 35 777 "C5'" H8 SING N N 36 777 "C5'" H9 SING N N 37 777 "C4'" H10 SING N N 38 777 "C3'" H11 SING N N 39 777 "O3'" H12 SING N N 40 777 "C2'" H13 SING N N 41 777 "O2'" H14 SING N N 42 777 "C1'" H15 SING N N 43 777 N3 H16 SING N N 44 777 N2 H17 SING N N 45 777 N2 H18 SING N N 46 777 C8 H19 SING N N 47 # # 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 777 InChI InChI 1.03 "InChI=1S/C12H19N6O7P/c1-2-15-26(22,23)24-3-5-7(19)8(20)11(25-5)18-4-14-6-9(18)16-12(13)17-10(6)21/h4-5,7-8,11,19-20H,2-3H2,1H3,(H2,15,22,23)(H3,13,16,17,21)/t5-,7-,8-,11-/m1/s1" 777 InChIKey InChI 1.03 BTIPXEHUJHIGFX-IOSLPCCCSA-N 777 SMILES_CANONICAL CACTVS 3.385 "CCN[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N)Nc23" 777 SMILES CACTVS 3.385 "CCN[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N=C(N)Nc23" 777 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCNP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2NC(=NC3=O)N)O)O" 777 SMILES "OpenEye OEToolkits" 2.0.5 "CCNP(=O)(O)OCC1C(C(C(O1)n2cnc3c2NC(=NC3=O)N)O)O" # _pdbx_chem_comp_identifier.comp_id 777 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-ethyl-phosphonamidic 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 777 "Create component" 2016-06-28 RCSB 777 "Initial release" 2017-06-28 RCSB 777 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 777 _pdbx_chem_comp_synonyms.name D-Trp-G _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##