data_7C5 # _chem_comp.id 7C5 _chem_comp.name "5'-O-(2-amino-4-oxo-1,4-dihydropteridine-6-carbonyl)adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-03 _chem_comp.pdbx_modified_date 2017-01-13 _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 456.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7C5 _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 5TH5 _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 7C5 N1 N1 N 0 1 N N N 9.585 4.703 6.282 -8.153 2.735 -0.671 N1 7C5 1 7C5 N3 N2 N 0 1 Y N N -1.644 8.130 6.735 5.667 0.703 -1.148 N3 7C5 2 7C5 C4 C1 C 0 1 N N N 6.795 3.414 4.609 -4.842 1.596 -1.263 C4 7C5 3 7C5 C5 C2 C 0 1 Y N N 4.381 3.193 7.795 -4.660 -1.395 1.625 C5 7C5 4 7C5 C6 C3 C 0 1 Y N N 3.918 2.798 6.549 -3.557 -1.144 0.800 C6 7C5 5 7C5 C7 C4 C 0 1 N N N 0.446 2.179 7.310 -0.084 -2.530 0.368 C7 7C5 6 7C5 C8 C5 C 0 1 N N R -1.637 4.979 7.160 2.882 -0.751 -0.616 C8 7C5 7 7C5 C10 C6 C 0 1 N N S -1.719 2.849 8.137 2.217 -3.064 -0.491 C10 7C5 8 7C5 C13 C7 C 0 1 Y N N -1.730 9.409 6.358 6.765 1.428 -1.183 C13 7C5 9 7C5 C15 C8 C 0 1 Y N N -2.554 5.241 4.856 3.072 0.967 1.222 C15 7C5 10 7C5 C17 C9 C 0 1 N N N 2.631 2.314 6.400 -2.323 -1.945 0.954 C17 7C5 11 7C5 C1 C10 C 0 1 N N N 8.419 4.260 6.077 -7.007 2.003 -0.539 C1 7C5 12 7C5 C2 C11 C 0 1 Y N N 6.385 3.721 6.922 -5.832 0.268 0.579 C2 7C5 13 7C5 C3 C12 C 0 1 Y N N 5.926 3.317 5.664 -4.721 0.522 -0.253 C3 7C5 14 7C5 O1 O1 O 0 1 N N N 6.448 3.081 3.503 -3.916 1.856 -2.013 O1 7C5 15 7C5 C9 C13 C 0 1 N N R -2.557 3.847 7.472 3.398 -2.130 -0.130 C9 7C5 16 7C5 O2 O2 O 0 1 N N N -1.973 2.870 9.467 2.465 -3.726 -1.733 O2 7C5 17 7C5 O3 O3 O 0 1 N N N -3.525 4.263 8.323 4.582 -2.509 -0.835 O3 7C5 18 7C5 C11 C14 C 0 1 Y N N -2.028 7.133 5.913 4.757 0.897 -0.199 C11 7C5 19 7C5 C12 C15 C 0 1 Y N N -2.522 7.449 4.649 4.982 1.890 0.770 C12 7C5 20 7C5 C14 C16 C 0 1 Y N N -2.600 8.799 4.283 6.169 2.637 0.691 C14 7C5 21 7C5 N2 N3 N 0 1 Y N N -2.062 5.732 6.009 3.546 0.333 0.112 N2 7C5 22 7C5 N4 N4 N 0 1 Y N N -2.202 9.746 5.148 7.020 2.371 -0.294 N4 7C5 23 7C5 N5 N5 N 0 1 N N N -3.103 9.174 2.995 6.446 3.628 1.617 N5 7C5 24 7C5 N6 N6 N 0 1 Y N N -2.831 6.274 4.041 3.917 1.880 1.607 N6 7C5 25 7C5 N7 N7 N 0 1 N N N 8.065 3.894 4.819 -5.996 2.273 -1.337 N7 7C5 26 7C5 N8 N8 N 0 1 N N N 7.592 4.165 7.068 -6.965 1.031 0.410 N8 7C5 27 7C5 N9 N9 N 0 1 Y N N 5.592 3.644 7.953 -5.765 -0.687 1.497 N9 7C5 28 7C5 N10 N10 N 0 1 Y N N 4.716 2.868 5.521 -3.616 -0.189 -0.122 N10 7C5 29 7C5 C16 C17 C 0 1 N N R -0.322 3.270 7.897 1.010 -2.114 -0.617 C16 7C5 30 7C5 O4 O4 O 0 1 N N N -0.382 4.386 6.970 1.473 -0.790 -0.304 O4 7C5 31 7C5 O5 O5 O 0 1 N N N 1.819 2.191 7.482 -1.261 -1.705 0.161 O5 7C5 32 7C5 O6 O6 O 0 1 N N N 2.225 1.986 5.287 -2.267 -2.818 1.796 O6 7C5 33 7C5 H1 H1 H 0 1 N N N 10.231 4.780 5.523 -8.912 2.556 -0.094 H1 7C5 34 7C5 H2 H2 H 0 1 N N N 9.861 4.977 7.203 -8.206 3.438 -1.338 H2 7C5 35 7C5 H3 H3 H 0 1 N N N 3.725 3.125 8.650 -4.605 -2.173 2.372 H3 7C5 36 7C5 H4 H4 H 0 1 N N N 0.251 2.186 6.227 -0.340 -3.577 0.206 H4 7C5 37 7C5 H5 H5 H 0 1 N N N 0.069 1.241 7.745 0.277 -2.398 1.388 H5 7C5 38 7C5 H6 H6 H 0 1 N N N -1.601 5.647 8.033 3.035 -0.641 -1.689 H6 7C5 39 7C5 H7 H7 H 0 1 N N N -1.893 1.854 7.701 2.051 -3.792 0.303 H7 7C5 40 7C5 H8 H8 H 0 1 N N N -1.414 10.185 7.039 7.484 1.245 -1.967 H8 7C5 41 7C5 H9 H9 H 0 1 N N N -2.701 4.196 4.625 2.135 0.745 1.710 H9 7C5 42 7C5 H10 H10 H 0 1 N N N -2.975 3.436 6.541 3.573 -2.123 0.946 H10 7C5 43 7C5 H11 H11 H 0 1 N N N -1.431 2.223 9.904 3.233 -4.313 -1.719 H11 7C5 44 7C5 H12 H12 H 0 1 N N N -4.108 3.539 8.519 4.943 -3.365 -0.567 H12 7C5 45 7C5 H13 H13 H 0 1 N N N -3.088 10.170 2.908 5.816 3.812 2.332 H13 7C5 46 7C5 H14 H14 H 0 1 N N N -2.530 8.769 2.283 7.269 4.137 1.552 H14 7C5 47 7C5 H16 H16 H 0 1 N N N 0.138 3.589 8.844 0.622 -2.142 -1.635 H16 7C5 48 7C5 H15 H15 H 0 1 N N N 7.896 4.444 7.979 -7.740 0.873 0.972 H15 7C5 49 # 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 7C5 N5 C14 SING N N 1 7C5 O1 C4 DOUB N N 2 7C5 N6 C12 SING Y N 3 7C5 N6 C15 DOUB Y N 4 7C5 C14 C12 DOUB Y N 5 7C5 C14 N4 SING Y N 6 7C5 C4 N7 SING N N 7 7C5 C4 C3 SING N N 8 7C5 C12 C11 SING Y N 9 7C5 N7 C1 DOUB N N 10 7C5 C15 N2 SING Y N 11 7C5 N4 C13 DOUB Y N 12 7C5 O6 C17 DOUB N N 13 7C5 N10 C3 SING Y N 14 7C5 N10 C6 DOUB Y N 15 7C5 C3 C2 DOUB Y N 16 7C5 C11 N2 SING Y N 17 7C5 C11 N3 DOUB Y N 18 7C5 N2 C8 SING N N 19 7C5 C1 N1 SING N N 20 7C5 C1 N8 SING N N 21 7C5 C13 N3 SING Y N 22 7C5 C17 C6 SING N N 23 7C5 C17 O5 SING N N 24 7C5 C6 C5 SING Y N 25 7C5 C2 N8 SING N N 26 7C5 C2 N9 SING Y N 27 7C5 O4 C8 SING N N 28 7C5 O4 C16 SING N N 29 7C5 C8 C9 SING N N 30 7C5 C7 O5 SING N N 31 7C5 C7 C16 SING N N 32 7C5 C9 C10 SING N N 33 7C5 C9 O3 SING N N 34 7C5 C5 N9 DOUB Y N 35 7C5 C16 C10 SING N N 36 7C5 C10 O2 SING N N 37 7C5 N1 H1 SING N N 38 7C5 N1 H2 SING N N 39 7C5 C5 H3 SING N N 40 7C5 C7 H4 SING N N 41 7C5 C7 H5 SING N N 42 7C5 C8 H6 SING N N 43 7C5 C10 H7 SING N N 44 7C5 C13 H8 SING N N 45 7C5 C15 H9 SING N N 46 7C5 C9 H10 SING N N 47 7C5 O2 H11 SING N N 48 7C5 O3 H12 SING N N 49 7C5 N5 H13 SING N N 50 7C5 N5 H14 SING N N 51 7C5 C16 H16 SING N N 52 7C5 N8 H15 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 7C5 SMILES ACDLabs 12.01 "NC=4Nc5ncc(C(OCC3C(O)C(C(n2cnc1c2ncnc1N)O3)O)=O)nc5C(N=4)=O" 7C5 InChI InChI 1.03 "InChI=1S/C17H16N10O6/c18-11-7-13(22-3-21-11)27(4-23-7)15-10(29)9(28)6(33-15)2-32-16(31)5-1-20-12-8(24-5)14(30)26-17(19)25-12/h1,3-4,6,9-10,15,28-29H,2H2,(H2,18,21,22)(H3,19,20,25,26,30)/t6-,9-,10-,15-/m1/s1" 7C5 InChIKey InChI 1.03 INIBCQZJBGQGDM-NCEGKOTBSA-N 7C5 SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)c2nc(cnc2N1)C(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45" 7C5 SMILES CACTVS 3.385 "NC1=NC(=O)c2nc(cnc2N1)C(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45" 7C5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(nc2c(n1)NC(=NC2=O)N)C(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O" 7C5 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(nc2c(n1)NC(=NC2=O)N)C(=O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)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 7C5 "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-(2-amino-4-oxo-1,4-dihydropteridine-6-carbonyl)adenosine" 7C5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 2-azanyl-4-oxidanylidene-1~{H}-pteridine-6-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7C5 "Create component" 2016-10-03 RCSB 7C5 "Initial release" 2017-01-18 RCSB #