data_ECJ # _chem_comp.id ECJ _chem_comp.name "(5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N5 O16 P4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-27 _chem_comp.pdbx_modified_date 2018-01-12 _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 583.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ECJ _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 6BYU _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 ECJ C10 C1 C 0 1 N N N 4.324 -76.371 -5.995 1.025 0.424 1.139 C10 ECJ 1 ECJ C11 C2 C 0 1 N N N 4.308 -76.683 -4.520 -0.322 -0.219 0.934 C11 ECJ 2 ECJ C13 C3 C 0 1 N N N 5.078 -77.941 -4.285 -0.534 -1.261 0.112 C13 ECJ 3 ECJ C15 C4 C 0 1 N N N 4.136 -78.960 -4.722 -1.900 -1.621 0.150 C15 ECJ 4 ECJ C17 C5 C 0 1 N N R 2.828 -78.416 -4.194 -2.530 -0.646 1.126 C17 ECJ 5 ECJ C19 C6 C 0 1 Y N N 1.206 -77.970 -5.932 -3.382 1.393 -0.091 C19 ECJ 6 ECJ C21 C7 C 0 1 Y N N -0.129 -79.720 -5.822 -5.465 0.879 -0.411 C21 ECJ 7 ECJ C22 C8 C 0 1 Y N N -1.103 -80.737 -5.933 -6.827 0.783 -0.740 C22 ECJ 8 ECJ C25 C9 C 0 1 Y N N -0.059 -81.888 -4.201 -6.879 -1.308 0.237 C25 ECJ 9 ECJ C28 C10 C 0 1 Y N N 0.876 -79.854 -4.859 -4.867 -0.198 0.263 C28 ECJ 10 ECJ N18 N1 N 0 1 Y N N 1.684 -78.742 -4.970 -3.556 0.156 0.456 N18 ECJ 11 ECJ N20 N2 N 0 1 Y N N 0.114 -78.540 -6.464 -4.503 1.816 -0.599 N20 ECJ 12 ECJ N23 N3 N 0 1 N N N -2.150 -80.651 -6.905 -7.470 1.812 -1.405 N23 ECJ 13 ECJ N24 N4 N 0 1 Y N N -1.018 -81.802 -5.089 -7.484 -0.321 -0.398 N24 ECJ 14 ECJ N27 N5 N 0 1 Y N N 0.871 -80.963 -4.063 -5.605 -1.262 0.564 N27 ECJ 15 ECJ O02 O1 O 0 1 N N N 0.669 -73.658 -6.317 1.850 6.234 -1.618 O02 ECJ 16 ECJ O03 O2 O 0 1 N N N -0.037 -72.784 -8.537 3.881 4.741 -1.480 O03 ECJ 17 ECJ O04 O3 O 0 1 N N N 2.088 -72.106 -7.543 3.402 6.226 0.504 O04 ECJ 18 ECJ O05 O4 O 0 1 N N N 1.891 -74.432 -8.399 1.902 4.135 -0.035 O05 ECJ 19 ECJ O07 O5 O 0 1 N N N 3.546 -76.243 -8.809 3.413 2.115 0.042 O07 ECJ 20 ECJ O08 O6 O 0 1 N N N 4.353 -74.065 -8.066 2.633 3.059 2.249 O08 ECJ 21 ECJ O09 O7 O 0 1 N N N 3.189 -75.598 -6.427 0.989 1.768 0.654 O09 ECJ 22 ECJ O12 O8 O 0 1 N N N 2.965 -77.004 -4.096 -1.442 0.182 1.558 O12 ECJ 23 ECJ O14 O9 O 0 1 N N N 5.350 -78.069 -2.918 0.421 -1.875 -0.642 O14 ECJ 24 ECJ O16 O10 O 0 1 N N N 4.454 -80.205 -4.186 -2.449 -2.514 -0.464 O16 ECJ 25 ECJ O30 O11 O 0 1 N N N 6.605 -77.444 -0.890 0.035 -4.286 0.332 O30 ECJ 26 ECJ O31 O12 O 0 1 N N N 6.938 -76.044 -2.862 1.685 -2.692 1.384 O31 ECJ 27 ECJ O32 O13 O 0 1 N N N 7.936 -78.493 -2.834 2.309 -3.693 -0.848 O32 ECJ 28 ECJ O34 O14 O 0 1 N N N 6.684 -80.683 -2.574 4.148 -5.166 -2.014 O34 ECJ 29 ECJ O35 O15 O 0 1 N N N 9.020 -80.702 -3.346 4.697 -3.910 0.229 O35 ECJ 30 ECJ O36 O16 O 0 1 N N N 7.264 -79.945 -4.896 3.098 -5.862 0.173 O36 ECJ 31 ECJ P01 P1 P 0 1 N N N 1.145 -73.223 -7.681 2.783 5.321 -0.675 P01 ECJ 32 ECJ P06 P2 P 0 1 N N N 3.245 -75.071 -7.939 2.260 2.755 0.713 P06 ECJ 33 ECJ P29 P3 P 0 1 N N N 6.685 -77.513 -2.381 1.125 -3.127 0.085 P29 ECJ 34 ECJ P33 P4 P 0 1 N N N 7.732 -79.992 -3.431 3.553 -4.684 -0.598 P33 ECJ 35 ECJ H1 H1 H 0 1 N N N 4.333 -77.319 -6.552 1.268 0.428 2.202 H1 ECJ 36 ECJ H2 H2 H 0 1 N N N 5.239 -75.804 -6.222 1.783 -0.139 0.595 H2 ECJ 37 ECJ H6 H6 H 0 1 N N N 2.689 -78.823 -3.182 -2.957 -1.181 1.974 H6 ECJ 38 ECJ H7 H7 H 0 1 N N N 1.630 -77.026 -6.242 -2.453 1.943 -0.097 H7 ECJ 39 ECJ H8 H8 H 0 1 N N N -0.029 -82.753 -3.555 -7.451 -2.187 0.496 H8 ECJ 40 ECJ H9 H9 H 0 1 N N N -2.738 -81.456 -6.834 -6.980 2.612 -1.649 H9 ECJ 41 ECJ H10 H10 H 0 1 N N N -2.692 -79.827 -6.739 -8.411 1.734 -1.626 H10 ECJ 42 ECJ H11 H11 H 0 1 N N N -0.276 -73.570 -6.268 2.316 6.970 -2.038 H11 ECJ 43 ECJ H12 H12 H 0 1 N N N 1.758 -71.352 -8.017 2.739 6.639 1.073 H12 ECJ 44 ECJ H13 H13 H 0 1 N N N 5.008 -74.390 -8.673 1.922 3.479 2.751 H13 ECJ 45 ECJ H15 H15 H 0 1 N N N 6.725 -76.545 -0.607 -0.375 -4.620 -0.478 H15 ECJ 46 ECJ H16 H16 H 0 1 N N N 5.952 -80.946 -3.119 4.902 -5.767 -1.940 H16 ECJ 47 ECJ H17 H17 H 0 1 N N N 9.287 -80.980 -4.214 5.043 -3.125 -0.218 H17 ECJ 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 ECJ O07 P06 DOUB N N 1 ECJ O03 P01 DOUB N N 2 ECJ O05 P06 SING N N 3 ECJ O05 P01 SING N N 4 ECJ O08 P06 SING N N 5 ECJ P06 O09 SING N N 6 ECJ P01 O04 SING N N 7 ECJ P01 O02 SING N N 8 ECJ N23 C22 SING N N 9 ECJ N20 C19 DOUB Y N 10 ECJ N20 C21 SING Y N 11 ECJ O09 C10 SING N N 12 ECJ C10 C11 SING N N 13 ECJ C22 C21 DOUB Y N 14 ECJ C22 N24 SING Y N 15 ECJ C19 N18 SING Y N 16 ECJ C21 C28 SING Y N 17 ECJ N24 C25 DOUB Y N 18 ECJ N18 C28 SING Y N 19 ECJ N18 C17 SING N N 20 ECJ O36 P33 DOUB N N 21 ECJ C28 N27 DOUB Y N 22 ECJ C15 C13 SING N N 23 ECJ C15 C17 SING N N 24 ECJ C15 O16 DOUB N N 25 ECJ C11 C13 DOUB N N 26 ECJ C11 O12 SING N N 27 ECJ C13 O14 SING N N 28 ECJ C25 N27 SING Y N 29 ECJ C17 O12 SING N N 30 ECJ P33 O35 SING N N 31 ECJ P33 O32 SING N N 32 ECJ P33 O34 SING N N 33 ECJ O14 P29 SING N N 34 ECJ O31 P29 DOUB N N 35 ECJ O32 P29 SING N N 36 ECJ P29 O30 SING N N 37 ECJ C10 H1 SING N N 38 ECJ C10 H2 SING N N 39 ECJ C17 H6 SING N N 40 ECJ C19 H7 SING N N 41 ECJ C25 H8 SING N N 42 ECJ N23 H9 SING N N 43 ECJ N23 H10 SING N N 44 ECJ O02 H11 SING N N 45 ECJ O04 H12 SING N N 46 ECJ O08 H13 SING N N 47 ECJ O30 H15 SING N N 48 ECJ O34 H16 SING N N 49 ECJ O35 H17 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 ECJ SMILES ACDLabs 12.01 "C(C1=C(OP(O)(=O)OP(O)(O)=O)C(C(O1)n3cnc2c3ncnc2N)=O)OP(OP(O)(=O)O)(=O)O" ECJ InChI InChI 1.03 "InChI=1S/C10H13N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-3,10H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t10-/m1/s1" ECJ InChIKey InChI 1.03 CDOGMROMDFBAJR-SNVBAGLBSA-N ECJ SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3OC(=C(O[P](O)(=O)O[P](O)(O)=O)C3=O)CO[P](O)(=O)O[P](O)(O)=O" ECJ SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3OC(=C(O[P](O)(=O)O[P](O)(O)=O)C3=O)CO[P](O)(=O)O[P](O)(O)=O" ECJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3C(=O)C(=C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)N" ECJ SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(=O)C(=C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)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 ECJ "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate" ECJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(5~{R})-5-(6-aminopurin-9-yl)-4-oxidanylidene-3-[oxidanyl(phosphonooxy)phosphoryl]oxy-furan-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 ECJ "Create component" 2017-12-27 RCSB ECJ "Initial release" 2018-01-17 RCSB #