data_CUU # _chem_comp.id CUU _chem_comp.name "[(2~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N5 O9 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-15 _chem_comp.pdbx_modified_date 2020-05-01 _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 411.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CUU _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 6K0R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 CUU N1 N1 N 0 1 Y N N 9.524 -76.408 69.685 -6.891 1.254 0.718 N1 CUU 1 CUU N3 N2 N 0 1 Y N N 7.833 -76.683 71.252 -5.213 -0.245 1.246 N3 CUU 2 CUU C4 C1 C 0 1 Y N N 7.365 -75.462 71.021 -4.393 0.291 0.347 C4 CUU 3 CUU C5 C2 C 0 1 Y N N 8.024 -74.648 70.053 -4.841 1.378 -0.423 C5 CUU 4 CUU C6 C3 C 0 1 Y N N 9.131 -75.178 69.396 -6.145 1.854 -0.204 C6 CUU 5 CUU C8 C4 C 0 1 Y N N 6.332 -73.578 70.917 -2.809 0.941 -1.042 C8 CUU 6 CUU O2A O1 O 0 1 N N N 3.660 -70.785 74.944 4.449 -2.049 -0.325 O2A CUU 7 CUU PA P1 P 0 1 N N N 4.114 -70.767 73.553 3.572 -0.699 -0.361 PA CUU 8 CUU O1A O2 O 0 1 N N N 5.551 -70.565 73.718 3.510 -0.189 -1.749 O1A CUU 9 CUU O3A O3 O 0 1 N N N 3.392 -69.529 72.744 4.253 0.409 0.587 O3A CUU 10 CUU PB P2 P 0 1 N N N 3.972 -67.992 72.687 5.489 1.425 0.411 PB CUU 11 CUU O1B O4 O 0 1 N N N 2.938 -66.960 72.768 5.405 2.079 -0.914 O1B CUU 12 CUU O2B O5 O 0 1 N N N 4.696 -67.693 71.454 5.431 2.545 1.566 O2B CUU 13 CUU O3B O6 O 0 1 N N N 4.888 -67.654 73.774 6.873 0.611 0.522 O3B CUU 14 CUU "O5'" O7 O 0 1 N N N 3.802 -72.187 72.767 2.082 -1.013 0.163 "O5'" CUU 15 CUU "C5'" C5 C 0 1 N N N 2.870 -73.100 73.287 1.180 -1.878 -0.529 "C5'" CUU 16 CUU "C4'" C6 C 0 1 N N S 3.455 -74.469 73.382 -0.142 -1.954 0.237 "C4'" CUU 17 CUU "C3'" C7 C 0 1 N N N 4.481 -74.543 74.478 -1.089 -2.980 -0.424 "C3'" CUU 18 CUU "C2'" C8 C 0 1 N N R 5.744 -74.508 73.754 -2.490 -2.345 -0.282 "C2'" CUU 19 CUU "O2'" O8 O 0 1 N N N 6.798 -75.189 74.501 -3.343 -3.182 0.501 "O2'" CUU 20 CUU "C1'" C9 C 0 1 N N R 5.482 -75.174 72.454 -2.224 -1.010 0.448 "C1'" CUU 21 CUU "O4'" O9 O 0 1 N N N 4.097 -74.867 72.090 -0.846 -0.696 0.153 "O4'" CUU 22 CUU N9 N3 N 0 1 Y N N 6.412 -74.725 71.440 -3.110 0.038 -0.066 N9 CUU 23 CUU N7 N4 N 0 1 Y N N 7.315 -73.462 70.039 -3.826 1.726 -1.249 N7 CUU 24 CUU C2 C10 C 0 1 Y N N 8.894 -77.141 70.594 -6.427 0.234 1.417 C2 CUU 25 CUU N6 N5 N 0 1 N N N 9.851 -74.397 68.412 -6.641 2.921 -0.931 N6 CUU 26 CUU H1 H1 H 0 1 N N N 5.592 -72.825 71.146 -1.866 0.997 -1.565 H1 CUU 27 CUU H2 H2 H 0 1 N N N 4.404 -70.665 75.522 4.532 -2.440 0.556 H2 CUU 28 CUU H4 H4 H 0 1 N N N 4.573 -66.879 74.225 6.996 0.156 1.366 H4 CUU 29 CUU H5 H5 H 0 1 N N N 2.565 -72.769 74.291 0.997 -1.487 -1.530 H5 CUU 30 CUU H6 H6 H 0 1 N N N 1.990 -73.130 72.627 1.615 -2.874 -0.602 H6 CUU 31 CUU H7 H7 H 0 1 N N N 2.649 -75.182 73.608 0.039 -2.221 1.278 H7 CUU 32 CUU H8 H8 H 0 1 N N N 4.393 -73.684 75.159 -0.834 -3.113 -1.476 H8 CUU 33 CUU H9 H9 H 0 1 N N N 4.380 -75.477 75.050 -1.045 -3.934 0.101 H9 CUU 34 CUU H10 H10 H 0 1 N N N 6.037 -73.463 73.573 -2.929 -2.165 -1.263 H10 CUU 35 CUU H11 H11 H 0 1 N N N 6.942 -74.741 75.326 -3.495 -4.057 0.118 H11 CUU 36 CUU H12 H12 H 0 1 N N N 5.586 -76.261 72.586 -2.364 -1.130 1.523 H12 CUU 37 CUU H13 H13 H 0 1 N N N 9.253 -78.137 70.805 -7.067 -0.224 2.157 H13 CUU 38 CUU H14 H14 H 0 1 N N N 10.613 -74.935 68.051 -7.543 3.240 -0.771 H14 CUU 39 CUU H15 H15 H 0 1 N N N 9.233 -74.151 67.665 -6.086 3.351 -1.601 H15 CUU 40 CUU H3 H3 H 0 1 N N N 4.315 -66.927 71.040 6.148 3.193 1.522 H3 CUU 41 # # 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 CUU N6 C6 SING N N 1 CUU C6 N1 DOUB Y N 2 CUU C6 C5 SING Y N 3 CUU N1 C2 SING Y N 4 CUU N7 C5 SING Y N 5 CUU N7 C8 DOUB Y N 6 CUU C5 C4 DOUB Y N 7 CUU C2 N3 DOUB Y N 8 CUU C8 N9 SING Y N 9 CUU C4 N3 SING Y N 10 CUU C4 N9 SING Y N 11 CUU N9 "C1'" SING N N 12 CUU O2B PB SING N N 13 CUU "O4'" "C1'" SING N N 14 CUU "O4'" "C4'" SING N N 15 CUU "C1'" "C2'" SING N N 16 CUU PB O3A SING N N 17 CUU PB O1B DOUB N N 18 CUU PB O3B SING N N 19 CUU O3A PA SING N N 20 CUU "O5'" "C5'" SING N N 21 CUU "O5'" PA SING N N 22 CUU "C5'" "C4'" SING N N 23 CUU "C4'" "C3'" SING N N 24 CUU PA O1A DOUB N N 25 CUU PA O2A SING N N 26 CUU "C2'" "C3'" SING N N 27 CUU "C2'" "O2'" SING N N 28 CUU C8 H1 SING N N 29 CUU O2A H2 SING N N 30 CUU O3B H4 SING N N 31 CUU "C5'" H5 SING N N 32 CUU "C5'" H6 SING N N 33 CUU "C4'" H7 SING N N 34 CUU "C3'" H8 SING N N 35 CUU "C3'" H9 SING N N 36 CUU "C2'" H10 SING N N 37 CUU "O2'" H11 SING N N 38 CUU "C1'" H12 SING N N 39 CUU C2 H13 SING N N 40 CUU N6 H14 SING N N 41 CUU N6 H15 SING N N 42 CUU O2B H3 SING N N 43 # # 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 CUU InChI InChI 1.03 "InChI=1S/C10H15N5O9P2/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(23-10)2-22-26(20,21)24-25(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1" CUU InChIKey InChI 1.03 OBEBFUHFXYDSAW-BAJZRUMYSA-N CUU SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)C[C@H]3O" CUU SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)C[CH]3O" CUU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)COP(=O)(O)OP(=O)(O)O)O)N" CUU SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(CC(O3)COP(=O)(O)OP(=O)(O)O)O)N" # _pdbx_chem_comp_identifier.comp_id CUU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(2~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl 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 CUU "Create component" 2019-05-15 PDBJ CUU "Initial release" 2020-05-06 RCSB ##