data_4X7 # _chem_comp.id 4X7 _chem_comp.name "(2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N5 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-16 _chem_comp.pdbx_modified_date 2015-09-18 _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 333.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4X7 _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 5BSK _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 4X7 C4 C1 C 0 1 Y N N 25.485 -39.550 -40.677 2.218 -0.248 0.077 C4 4X7 1 4X7 C5 C2 C 0 1 Y N N 25.978 -39.340 -39.382 2.956 0.547 -0.808 C5 4X7 2 4X7 C6 C3 C 0 1 N N N 25.296 -39.875 -38.307 3.263 1.875 -0.430 C6 4X7 3 4X7 C8 C4 C 0 1 Y N N 27.343 -38.329 -40.850 2.706 -1.393 -1.742 C8 4X7 4 4X7 N1 N1 N 0 1 N N N 24.166 -40.587 -38.561 2.830 2.316 0.772 N1 4X7 5 4X7 N2 N2 N 0 1 N N N 22.500 -41.539 -40.044 1.689 1.969 2.805 N2 4X7 6 4X7 N3 N3 N 0 1 N N N 24.303 -40.301 -40.854 1.823 0.258 1.251 N3 4X7 7 4X7 OAE O1 O 0 1 N N N 29.271 -33.014 -42.906 -4.135 2.509 0.453 OAE 4X7 8 4X7 PAV P1 P 0 1 N N N 28.931 -34.234 -43.668 -3.686 1.182 -0.341 PAV 4X7 9 4X7 OAF O2 O 0 1 N N N 29.938 -35.350 -43.329 -4.919 0.147 -0.398 OAF 4X7 10 4X7 OAC O3 O 0 1 N N N 29.006 -33.944 -45.128 -3.282 1.544 -1.718 OAC 4X7 11 4X7 CAJ C5 C 0 1 N N N 27.227 -34.778 -43.243 -2.280 0.405 0.520 CAJ 4X7 12 4X7 CAI C6 C 0 1 N N N 27.036 -36.229 -43.595 -1.773 -0.783 -0.299 CAI 4X7 13 4X7 OAO O4 O 0 1 N N N 25.688 -36.604 -43.304 -0.671 -1.392 0.376 OAO 4X7 14 4X7 CAT C7 C 0 1 N N S 25.261 -37.877 -43.569 -0.120 -2.519 -0.309 CAT 4X7 15 4X7 CAH C8 C 0 1 N N N 23.865 -38.042 -43.021 -0.834 -3.793 0.147 CAH 4X7 16 4X7 OAD O5 O 0 1 N N N 22.909 -37.105 -43.392 -0.562 -4.022 1.531 OAD 4X7 17 4X7 CAK C9 C 0 1 N N N 26.233 -38.866 -42.987 1.372 -2.629 0.008 CAK 4X7 18 4X7 N9 N4 N 0 1 Y N N 26.362 -38.905 -41.558 2.075 -1.464 -0.535 N9 4X7 19 4X7 C2 C10 C 0 1 N N N 23.685 -40.787 -39.849 2.116 1.494 1.591 C2 4X7 20 4X7 O6 O6 O 0 1 N N N 25.741 -39.696 -37.025 3.903 2.603 -1.169 O6 4X7 21 4X7 N7 N5 N 0 1 Y N N 27.124 -38.586 -39.514 3.219 -0.208 -1.903 N7 4X7 22 4X7 H1 H1 H 0 1 N N N 28.166 -37.760 -41.257 2.766 -2.197 -2.460 H1 4X7 23 4X7 H2 H2 H 0 1 N N N 23.662 -40.981 -37.792 3.029 3.223 1.053 H2 4X7 24 4X7 H3 H3 H 0 1 N N N 22.149 -41.688 -40.968 1.179 1.396 3.399 H3 4X7 25 4X7 H4 H4 H 0 1 N N N 22.015 -41.920 -39.257 1.897 2.879 3.070 H4 4X7 26 4X7 H5 H5 H 0 1 N N N 29.464 -32.307 -43.510 -4.881 2.974 0.050 H5 4X7 27 4X7 H6 H6 H 0 1 N N N 30.393 -35.617 -44.119 -5.236 -0.134 0.471 H6 4X7 28 4X7 H7 H7 H 0 1 N N N 27.062 -34.642 -42.164 -1.478 1.134 0.637 H7 4X7 29 4X7 H8 H8 H 0 1 N N N 26.502 -34.170 -43.804 -2.602 0.058 1.502 H8 4X7 30 4X7 H9 H9 H 0 1 N N N 27.727 -36.846 -43.002 -2.575 -1.512 -0.416 H9 4X7 31 4X7 H10 H10 H 0 1 N N N 27.238 -36.378 -44.666 -1.451 -0.437 -1.281 H10 4X7 32 4X7 H11 H11 H 0 1 N N N 25.220 -38.039 -44.656 -0.254 -2.392 -1.384 H11 4X7 33 4X7 H12 H12 H 0 1 N N N 23.500 -39.028 -43.344 -1.909 -3.679 0.002 H12 4X7 34 4X7 H13 H13 H 0 1 N N N 23.938 -38.019 -41.924 -0.477 -4.639 -0.439 H13 4X7 35 4X7 H14 H14 H 0 1 N N N 22.079 -37.320 -42.983 -0.984 -4.815 1.889 H14 4X7 36 4X7 H15 H15 H 0 1 N N N 25.921 -39.868 -43.317 1.512 -2.667 1.089 H15 4X7 37 4X7 H16 H16 H 0 1 N N N 27.226 -38.636 -43.401 1.773 -3.537 -0.442 H16 4X7 38 # 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 4X7 OAC PAV DOUB N N 1 4X7 PAV OAF SING N N 2 4X7 PAV CAJ SING N N 3 4X7 PAV OAE SING N N 4 4X7 CAI OAO SING N N 5 4X7 CAI CAJ SING N N 6 4X7 CAT OAO SING N N 7 4X7 CAT CAH SING N N 8 4X7 CAT CAK SING N N 9 4X7 OAD CAH SING N N 10 4X7 CAK N9 SING N N 11 4X7 N9 C8 SING Y N 12 4X7 N9 C4 SING Y N 13 4X7 N3 C4 SING N N 14 4X7 N3 C2 DOUB N N 15 4X7 C8 N7 DOUB Y N 16 4X7 C4 C5 DOUB Y N 17 4X7 N2 C2 SING N N 18 4X7 C2 N1 SING N N 19 4X7 N7 C5 SING Y N 20 4X7 C5 C6 SING N N 21 4X7 N1 C6 SING N N 22 4X7 C6 O6 DOUB N N 23 4X7 C8 H1 SING N N 24 4X7 N1 H2 SING N N 25 4X7 N2 H3 SING N N 26 4X7 N2 H4 SING N N 27 4X7 OAE H5 SING N N 28 4X7 OAF H6 SING N N 29 4X7 CAJ H7 SING N N 30 4X7 CAJ H8 SING N N 31 4X7 CAI H9 SING N N 32 4X7 CAI H10 SING N N 33 4X7 CAT H11 SING N N 34 4X7 CAH H12 SING N N 35 4X7 CAH H13 SING N N 36 4X7 OAD H14 SING N N 37 4X7 CAK H15 SING N N 38 4X7 CAK H16 SING N N 39 # 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 4X7 SMILES ACDLabs 12.01 "c12c(C(=O)NC(N)=N1)ncn2CC(OCCP(O)(O)=O)CO" 4X7 InChI InChI 1.03 "InChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-5-15(8)3-6(4-16)21-1-2-22(18,19)20/h5-6,16H,1-4H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1" 4X7 InChIKey InChI 1.03 CRTHRZMQPBKEQP-LURJTMIESA-N 4X7 SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(C[C@@H](CO)OCC[P](O)(O)=O)cnc2C(=O)N1" 4X7 SMILES CACTVS 3.385 "NC1=Nc2n(C[CH](CO)OCC[P](O)(O)=O)cnc2C(=O)N1" 4X7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1nc2c(n1C[C@@H](CO)OCCP(=O)(O)O)N=C(NC2=O)N" 4X7 SMILES "OpenEye OEToolkits" 1.9.2 "c1nc2c(n1CC(CO)OCCP(=O)(O)O)N=C(NC2=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 4X7 "SYSTEMATIC NAME" ACDLabs 12.01 "(2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid" 4X7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(2S)-1-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-propan-2-yl]oxyethylphosphonic 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 4X7 "Other modification" 2015-06-16 RCSB 4X7 "Initial release" 2015-09-23 RCSB #