data_7XL # _chem_comp.id 7XL _chem_comp.name "[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-(2-hydroxyethyl)phosphinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N3 O11 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-06 _chem_comp.pdbx_modified_date 2017-09-08 _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 431.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7XL _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 5X3D _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 7XL O1 OAG O 0 1 N N N 0.241 25.933 14.550 -3.385 0.375 -1.598 O1 7XL 1 7XL C1 CAC C 0 1 N N N -0.230 26.991 14.105 -3.997 1.082 -0.815 C1 7XL 2 7XL N1 NAD N 0 1 N N N -0.688 27.912 14.974 -4.656 2.146 -1.270 N1 7XL 3 7XL C2 CAE C 0 1 N N N -1.250 29.069 14.563 -5.331 2.931 -0.440 C2 7XL 4 7XL N2 NAF N 0 1 N N N -1.685 29.940 15.480 -6.009 4.027 -0.921 N2 7XL 5 7XL C3 CAA C 0 1 N N N -1.373 29.363 13.188 -5.349 2.635 0.939 C3 7XL 6 7XL C4 CAB C 0 1 N N N -0.884 28.434 12.271 -4.674 1.550 1.386 C4 7XL 7 7XL N3 NAH N 0 1 N N N -0.322 27.224 12.757 -4.000 0.770 0.495 N3 7XL 8 7XL C5 C1* C 0 1 N N R 0.197 26.194 11.831 -3.265 -0.407 0.965 C5 7XL 9 7XL O2 O4* O 0 1 N N N 1.080 26.839 10.928 -1.905 -0.377 0.481 O2 7XL 10 7XL C6 C2* C 0 1 N N R -0.835 25.595 10.950 -3.872 -1.694 0.366 C6 7XL 11 7XL O3 O2* O 0 1 N N N -1.501 24.517 11.638 -4.751 -2.317 1.304 O3 7XL 12 7XL C7 C3* C 0 1 N N S 0.002 25.083 9.788 -2.646 -2.595 0.092 C7 7XL 13 7XL O4 O3* O 0 1 N N N 0.545 23.778 10.042 -2.731 -3.801 0.853 O4 7XL 14 7XL C8 C4* C 0 1 N N R 1.171 26.082 9.705 -1.442 -1.743 0.561 C8 7XL 15 7XL C9 C5* C 0 1 N N N 1.026 27.075 8.562 -0.245 -1.956 -0.368 C9 7XL 16 7XL O5 O5* O 0 1 N N N -0.267 27.649 8.662 0.888 -1.253 0.146 O5 7XL 17 7XL P1 PAR P 0 1 N N N -0.956 28.319 7.303 2.325 -1.256 -0.580 P1 7XL 18 7XL O6 OAS O 0 1 N N N 0.174 29.239 6.726 2.171 -0.803 -1.980 O6 7XL 19 7XL O7 OAT O 0 1 N N N -2.236 28.876 7.719 2.932 -2.747 -0.562 O7 7XL 20 7XL O8 OAU O 0 1 N N N -1.042 27.046 6.323 3.322 -0.262 0.200 O8 7XL 21 7XL P2 PAV P 0 1 N N N -2.319 26.102 5.927 4.690 0.488 -0.197 P2 7XL 22 7XL O9 OAX O 0 1 N N N -3.504 27.049 5.385 4.446 1.381 -1.351 O9 7XL 23 7XL O10 OAY O 0 1 N N N -2.787 25.215 7.022 5.806 -0.604 -0.589 O10 7XL 24 7XL C10 CAW C 0 1 N N N -1.494 25.202 4.574 5.276 1.474 1.221 C10 7XL 25 7XL C11 CAZ C 0 1 N N N -2.320 24.100 3.990 6.506 2.284 0.805 C11 7XL 26 7XL O11 OBA O 0 1 N N N -2.400 23.002 4.929 6.965 3.056 1.916 O11 7XL 27 7XL H1 H1 H 0 1 N N N -1.592 29.730 16.453 -5.994 4.227 -1.870 H1 7XL 28 7XL H2 H2 H 0 1 N N N -2.104 30.801 15.192 -6.501 4.599 -0.312 H2 7XL 29 7XL H3 H3 H 0 1 N N N -1.833 30.282 12.856 -5.893 3.265 1.628 H3 7XL 30 7XL H4 H4 H 0 1 N N N -0.932 28.631 11.210 -4.676 1.300 2.437 H4 7XL 31 7XL H5 H5 H 0 1 N N N 0.716 25.405 12.395 -3.279 -0.451 2.054 H5 7XL 32 7XL H6 H6 H 0 1 N N N -1.548 26.357 10.604 -4.399 -1.472 -0.562 H6 7XL 33 7XL H7 H7 H 0 1 N N N -2.014 24.868 12.356 -5.160 -3.131 0.979 H7 7XL 34 7XL H8 H8 H 0 1 N N N -0.582 25.105 8.856 -2.567 -2.820 -0.971 H8 7XL 35 7XL H9 H9 H 0 1 N N N -0.162 23.146 10.097 -3.503 -4.345 0.643 H9 7XL 36 7XL H10 H10 H 0 1 N N N 2.127 25.544 9.629 -1.176 -1.994 1.587 H10 7XL 37 7XL H11 H11 H 0 1 N N N 1.134 26.557 7.598 -0.017 -3.020 -0.428 H11 7XL 38 7XL H12 H12 H 0 1 N N N 1.793 27.859 8.645 -0.486 -1.579 -1.363 H12 7XL 39 7XL H13 H13 H 0 1 N N N -2.234 29.816 7.579 3.059 -3.110 0.325 H13 7XL 40 7XL H14 H14 H 0 1 N N N -3.707 25.380 7.193 6.017 -1.224 0.123 H14 7XL 41 7XL H15 H15 H 0 1 N N N -0.562 24.767 4.964 4.486 2.153 1.543 H15 7XL 42 7XL H16 H16 H 0 1 N N N -1.257 25.919 3.774 5.540 0.808 2.042 H16 7XL 43 7XL H17 H17 H 0 1 N N N -3.332 24.475 3.778 7.296 1.605 0.483 H17 7XL 44 7XL H18 H18 H 0 1 N N N -1.855 23.750 3.056 6.242 2.950 -0.016 H18 7XL 45 7XL H19 H19 H 0 1 N N N -2.925 22.303 4.556 7.744 3.596 1.724 H19 7XL 46 # 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 7XL C11 C10 SING N N 1 7XL C11 O11 SING N N 2 7XL C10 P2 SING N N 3 7XL O9 P2 DOUB N N 4 7XL P2 O8 SING N N 5 7XL P2 O10 SING N N 6 7XL O8 P1 SING N N 7 7XL O6 P1 DOUB N N 8 7XL P1 O7 SING N N 9 7XL P1 O5 SING N N 10 7XL C9 O5 SING N N 11 7XL C9 C8 SING N N 12 7XL C8 C7 SING N N 13 7XL C8 O2 SING N N 14 7XL C7 O4 SING N N 15 7XL C7 C6 SING N N 16 7XL O2 C5 SING N N 17 7XL C6 O3 SING N N 18 7XL C6 C5 SING N N 19 7XL C5 N3 SING N N 20 7XL C4 N3 SING N N 21 7XL C4 C3 DOUB N N 22 7XL N3 C1 SING N N 23 7XL C3 C2 SING N N 24 7XL C1 O1 DOUB N N 25 7XL C1 N1 SING N N 26 7XL C2 N1 DOUB N N 27 7XL C2 N2 SING N N 28 7XL N2 H1 SING N N 29 7XL N2 H2 SING N N 30 7XL C3 H3 SING N N 31 7XL C4 H4 SING N N 32 7XL C5 H5 SING N N 33 7XL C6 H6 SING N N 34 7XL O3 H7 SING N N 35 7XL C7 H8 SING N N 36 7XL O4 H9 SING N N 37 7XL C8 H10 SING N N 38 7XL C9 H11 SING N N 39 7XL C9 H12 SING N N 40 7XL O7 H13 SING N N 41 7XL O10 H14 SING N N 42 7XL C10 H15 SING N N 43 7XL C10 H16 SING N N 44 7XL C11 H17 SING N N 45 7XL C11 H18 SING N N 46 7XL O11 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 7XL InChI InChI 1.03 "InChI=1S/C11H19N3O11P2/c12-7-1-2-14(11(18)13-7)10-9(17)8(16)6(24-10)5-23-27(21,22)25-26(19,20)4-3-15/h1-2,6,8-10,15-17H,3-5H2,(H,19,20)(H,21,22)(H2,12,13,18)/t6-,8-,9-,10-/m1/s1" 7XL InChIKey InChI 1.03 ODFOOQGQRDVSPW-PEBGCTIMSA-N 7XL SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)CCO)[C@@H](O)[C@H]2O" 7XL SMILES CACTVS 3.385 "NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)CCO)[CH](O)[CH]2O" 7XL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CCO)O)O)O" 7XL SMILES "OpenEye OEToolkits" 2.0.6 "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(CCO)O)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 7XL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-(2-hydroxyethyl)phosphinic 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 7XL "Create component" 2017-02-06 PDBJ 7XL "Initial release" 2017-09-13 RCSB #