data_4X2 # _chem_comp.id 4X2 _chem_comp.name "(2-{[(2S)-1-hydroxy-3-(6-oxo-1,6-dihydro-9H-purin-9-yl)propan-2-yl]oxy}ethyl)phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N4 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 2015-10-09 _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 318.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4X2 _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 5BRN _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 4X2 N12 N1 N 0 1 Y N N -14.833 15.386 -19.473 2.214 -1.230 -0.464 N12 4X2 1 4X2 C13 C1 C 0 1 Y N N -14.686 14.503 -18.421 2.284 -0.083 0.278 C13 4X2 2 4X2 C15 C2 C 0 1 N N N -14.518 12.575 -17.135 2.051 1.474 1.960 C15 4X2 3 4X2 C17 C3 C 0 1 N N N -14.348 14.587 -16.022 3.234 2.128 0.038 C17 4X2 4 4X2 C21 C4 C 0 1 Y N N -14.752 16.618 -18.993 2.872 -1.001 -1.635 C21 4X2 5 4X2 O01 O1 O 0 1 N N N -19.000 20.897 -21.562 -3.167 1.900 -1.482 O01 4X2 6 4X2 P02 P1 P 0 1 N N N -18.065 19.882 -22.185 -3.677 1.104 -0.178 P02 4X2 7 4X2 O03 O2 O 0 1 N N N -16.654 20.392 -22.093 -4.376 2.135 0.841 O03 4X2 8 4X2 O04 O3 O 0 1 N N N -18.446 19.693 -23.640 -4.656 0.071 -0.583 O04 4X2 9 4X2 C05 C5 C 0 1 N N N -18.222 18.282 -21.280 -2.256 0.308 0.641 C05 4X2 10 4X2 C06 C6 C 0 1 N N N -17.348 17.158 -21.870 -1.669 -0.762 -0.282 C06 4X2 11 4X2 O07 O4 O 0 1 N N N -17.114 16.198 -20.857 -0.555 -1.386 0.361 O07 4X2 12 4X2 C08 C7 C 0 1 N N S -16.493 15.033 -21.300 0.070 -2.406 -0.421 C08 4X2 13 4X2 C09 C8 C 0 1 N N N -17.192 13.802 -20.737 -0.591 -3.753 -0.124 C09 4X2 14 4X2 O10 O5 O 0 1 N N N -18.019 13.249 -21.768 -0.345 -4.115 1.236 O10 4X2 15 4X2 C11 C9 C 0 1 N N N -15.023 15.021 -20.878 1.557 -2.479 -0.069 C11 4X2 16 4X2 N14 N2 N 0 1 N N N -14.680 13.153 -18.309 1.831 0.279 1.486 N14 4X2 17 4X2 N16 N3 N 0 1 N N N -14.353 13.258 -15.999 2.743 2.411 1.265 N16 4X2 18 4X2 O18 O6 O 0 1 N N N -14.171 15.318 -14.812 3.858 2.963 -0.595 O18 4X2 19 4X2 C19 C10 C 0 1 Y N N -14.519 15.280 -17.266 3.006 0.834 -0.492 C19 4X2 20 4X2 N20 N4 N 0 1 Y N N -14.565 16.584 -17.657 3.337 0.215 -1.649 N20 4X2 21 4X2 H1 H1 H 0 1 N N N -14.519 11.496 -17.090 1.668 1.726 2.938 H1 4X2 22 4X2 H2 H2 H 0 1 N N N -14.825 17.519 -19.585 2.991 -1.721 -2.432 H2 4X2 23 4X2 H3 H3 H 0 1 N N N -19.623 21.197 -22.214 -2.521 2.594 -1.291 H3 4X2 24 4X2 H4 H4 H 0 1 N N N -16.295 20.490 -22.967 -5.141 2.597 0.471 H4 4X2 25 4X2 H5 H5 H 0 1 N N N -17.924 18.443 -20.233 -1.496 1.057 0.860 H5 4X2 26 4X2 H6 H6 H 0 1 N N N -19.274 17.962 -21.317 -2.587 -0.157 1.571 H6 4X2 27 4X2 H7 H7 H 0 1 N N N -17.870 16.686 -22.716 -2.429 -1.511 -0.501 H7 4X2 28 4X2 H8 H8 H 0 1 N N N -16.390 17.574 -22.216 -1.338 -0.298 -1.211 H8 4X2 29 4X2 H9 H9 H 0 1 N N N -16.534 14.979 -22.398 -0.042 -2.172 -1.480 H9 4X2 30 4X2 H10 H10 H 0 1 N N N -17.812 14.087 -19.874 -1.666 -3.676 -0.290 H10 4X2 31 4X2 H11 H11 H 0 1 N N N -16.444 13.060 -20.421 -0.176 -4.515 -0.784 H11 4X2 32 4X2 H12 H12 H 0 1 N N N -18.465 12.478 -21.437 -0.735 -4.961 1.495 H12 4X2 33 4X2 H13 H13 H 0 1 N N N -14.620 14.010 -21.036 2.015 -3.314 -0.599 H13 4X2 34 4X2 H14 H14 H 0 1 N N N -14.472 15.737 -21.505 1.669 -2.624 1.005 H14 4X2 35 4X2 H15 H15 H 0 1 N N N -14.234 12.771 -15.134 2.886 3.289 1.651 H15 4X2 36 # 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 4X2 O04 P02 DOUB N N 1 4X2 P02 O03 SING N N 2 4X2 P02 O01 SING N N 3 4X2 P02 C05 SING N N 4 4X2 C06 C05 SING N N 5 4X2 C06 O07 SING N N 6 4X2 O10 C09 SING N N 7 4X2 C08 C11 SING N N 8 4X2 C08 O07 SING N N 9 4X2 C08 C09 SING N N 10 4X2 C11 N12 SING N N 11 4X2 N12 C21 SING Y N 12 4X2 N12 C13 SING Y N 13 4X2 C21 N20 DOUB Y N 14 4X2 C13 N14 SING N N 15 4X2 C13 C19 DOUB Y N 16 4X2 N14 C15 DOUB N N 17 4X2 N20 C19 SING Y N 18 4X2 C19 C17 SING N N 19 4X2 C15 N16 SING N N 20 4X2 C17 N16 SING N N 21 4X2 C17 O18 DOUB N N 22 4X2 C15 H1 SING N N 23 4X2 C21 H2 SING N N 24 4X2 O01 H3 SING N N 25 4X2 O03 H4 SING N N 26 4X2 C05 H5 SING N N 27 4X2 C05 H6 SING N N 28 4X2 C06 H7 SING N N 29 4X2 C06 H8 SING N N 30 4X2 C08 H9 SING N N 31 4X2 C09 H10 SING N N 32 4X2 C09 H11 SING N N 33 4X2 O10 H12 SING N N 34 4X2 C11 H13 SING N N 35 4X2 C11 H14 SING N N 36 4X2 N16 H15 SING N N 37 # 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 4X2 SMILES ACDLabs 12.01 "n1(cnc2c1N=CNC2=O)CC(OCCP(O)(O)=O)CO" 4X2 InChI InChI 1.03 "InChI=1S/C10H15N4O6P/c15-4-7(20-1-2-21(17,18)19)3-14-6-13-8-9(14)11-5-12-10(8)16/h5-7,15H,1-4H2,(H,11,12,16)(H2,17,18,19)/t7-/m0/s1" 4X2 InChIKey InChI 1.03 KECBSFFYQIGYIU-ZETCQYMHSA-N 4X2 SMILES_CANONICAL CACTVS 3.385 "OC[C@H](Cn1cnc2C(=O)NC=Nc12)OCC[P](O)(O)=O" 4X2 SMILES CACTVS 3.385 "OC[CH](Cn1cnc2C(=O)NC=Nc12)OCC[P](O)(O)=O" 4X2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1nc2c(n1C[C@@H](CO)OCCP(=O)(O)O)N=CNC2=O" 4X2 SMILES "OpenEye OEToolkits" 1.9.2 "c1nc2c(n1CC(CO)OCCP(=O)(O)O)N=CNC2=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 4X2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2-{[(2S)-1-hydroxy-3-(6-oxo-1,6-dihydro-9H-purin-9-yl)propan-2-yl]oxy}ethyl)phosphonic acid" 4X2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(2S)-1-oxidanyl-3-(6-oxidanylidene-1H-purin-9-yl)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 4X2 "Create component" 2015-06-16 RCSB 4X2 "Initial release" 2015-10-14 RCSB #