data_1S0 # _chem_comp.id 1S0 _chem_comp.name "4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 N3 O13 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-14 _chem_comp.pdbx_modified_date 2014-07-11 _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 467.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1S0 _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 4K4G _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 1S0 OAE OAE O 0 1 N N N -33.248 17.108 12.294 -3.934 -3.838 -0.883 OAE 1S0 1 1S0 OAG OAG O 0 1 N N N -32.142 22.012 8.847 2.484 -0.944 -0.174 OAG 1S0 2 1S0 OAH OAH O 0 1 N N N -27.217 16.636 12.559 -6.610 0.344 -1.172 OAH 1S0 3 1S0 OAJ OAJ O 0 1 N N N -33.874 20.153 8.692 1.884 -3.442 0.387 OAJ 1S0 4 1S0 OAK OAK O 0 1 N N N -33.221 24.282 8.863 4.303 0.899 -0.628 OAK 1S0 5 1S0 OAL OAL O 0 1 N N N -31.923 23.501 10.829 5.034 -1.581 -0.146 OAL 1S0 6 1S0 OAO OAO O 0 1 N N N -33.562 24.875 6.496 5.643 2.368 0.926 OAO 1S0 7 1S0 OAI OAI O 0 1 N N N -31.526 19.973 7.545 1.321 -1.565 1.979 OAI 1S0 8 1S0 PAA PAA P 0 1 N N N -32.395 20.415 8.694 1.413 -1.910 0.542 PAA 1S0 9 1S0 PAB PAB P 0 1 N N N -32.935 23.013 9.816 3.961 -0.434 0.209 PAB 1S0 10 1S0 OAM OAM O 0 1 N N N -34.221 22.456 10.359 4.020 -0.135 1.658 OAM 1S0 11 1S0 PAC PAC P 0 1 N N N -34.330 24.420 7.692 5.431 2.041 -0.501 PAC 1S0 12 1S0 OAP OAP O 0 1 N N N -34.990 23.056 7.600 6.809 1.507 -1.140 OAP 1S0 13 1S0 OAN OAN O 0 1 N N N -35.268 25.465 8.238 4.949 3.360 -1.289 OAN 1S0 14 1S0 OAF OAF O 0 1 N N N -31.726 19.907 10.054 -0.029 -1.719 -0.148 OAF 1S0 15 1S0 CAX CAX C 0 1 N N N -32.338 20.029 11.325 -1.212 -2.361 0.331 CAX 1S0 16 1S0 CAU CAU C 0 1 N N S -31.731 18.972 12.225 -2.399 -1.966 -0.550 CAU 1S0 17 1S0 CAT CAT C 0 1 N N R -32.033 17.559 11.733 -3.682 -2.685 -0.079 CAT 1S0 18 1S0 CAV CAV C 0 1 N N N -30.840 16.758 12.184 -4.796 -1.633 -0.276 CAV 1S0 19 1S0 CAW CAW C 0 1 N N S -29.720 17.778 12.273 -4.054 -0.402 -0.844 CAW 1S0 20 1S0 OAD OAD O 0 1 N N N -30.311 19.075 12.247 -2.688 -0.558 -0.402 OAD 1S0 21 1S0 NAQ NAQ N 0 1 N N N -28.792 17.653 11.152 -4.629 0.833 -0.306 NAQ 1S0 22 1S0 CAY CAY C 0 1 N N N -29.141 18.073 9.923 -3.847 1.689 0.409 CAY 1S0 23 1S0 CBA CBA C 0 1 N N N -28.260 17.935 8.858 -4.388 2.831 0.896 CBA 1S0 24 1S0 CBB CBB C 0 1 N N N -27.004 17.371 9.112 -5.749 3.101 0.649 CBB 1S0 25 1S0 NAS NAS N 0 1 N N N -26.087 17.218 8.134 -6.325 4.253 1.132 NAS 1S0 26 1S0 NAR NAR N 0 1 N N N -26.700 16.958 10.352 -6.472 2.238 -0.053 NAR 1S0 27 1S0 CAZ CAZ C 0 1 N N N -27.587 17.094 11.344 -5.925 1.119 -0.525 CAZ 1S0 28 1S0 H1 H1 H 0 1 N N N -33.963 17.647 11.976 -4.760 -4.294 -0.669 H1 1S0 29 1S0 H2 H2 H 0 1 N N N -34.114 19.697 7.894 1.966 -3.737 -0.530 H2 1S0 30 1S0 H3 H3 H 0 1 N N N -32.267 23.377 11.706 5.051 -1.827 -1.081 H3 1S0 31 1S0 H4 H4 H 0 1 N N N -34.808 22.672 6.750 6.744 1.273 -2.076 H4 1S0 32 1S0 H5 H5 H 0 1 N N N -35.206 26.253 7.711 5.581 4.091 -1.255 H5 1S0 33 1S0 H6 H6 H 0 1 N N N -32.147 21.030 11.739 -1.079 -3.442 0.296 H6 1S0 34 1S0 H7 H7 H 0 1 N N N -33.423 19.869 11.237 -1.403 -2.051 1.358 H7 1S0 35 1S0 H8 H8 H 0 1 N N N -32.138 19.090 13.240 -2.191 -2.202 -1.594 H8 1S0 36 1S0 H9 H9 H 0 1 N N N -32.083 17.559 10.634 -3.600 -2.961 0.972 H9 1S0 37 1S0 H10 H10 H 0 1 N N N -31.027 16.298 13.165 -5.540 -1.992 -0.988 H10 1S0 38 1S0 H11 H11 H 0 1 N N N -30.597 15.974 11.452 -5.265 -1.389 0.677 H11 1S0 39 1S0 H12 H12 H 0 1 N N N -29.178 17.629 13.219 -4.103 -0.400 -1.933 H12 1S0 40 1S0 H13 H13 H 0 1 N N N -30.111 18.520 9.763 -2.806 1.460 0.585 H13 1S0 41 1S0 H14 H14 H 0 1 N N N -28.536 18.253 7.863 -3.786 3.523 1.466 H14 1S0 42 1S0 H15 H15 H 0 1 N N N -25.201 16.803 8.340 -5.794 4.883 1.645 H15 1S0 43 1S0 H16 H16 H 0 1 N N N -26.294 17.519 7.203 -7.262 4.437 0.960 H16 1S0 44 # 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 1S0 OAO PAC DOUB N N 1 1S0 OAI PAA DOUB N N 2 1S0 OAP PAC SING N N 3 1S0 PAC OAN SING N N 4 1S0 PAC OAK SING N N 5 1S0 NAS CBB SING N N 6 1S0 OAJ PAA SING N N 7 1S0 PAA OAG SING N N 8 1S0 PAA OAF SING N N 9 1S0 OAG PAB SING N N 10 1S0 CBA CBB SING N N 11 1S0 CBA CAY DOUB N N 12 1S0 OAK PAB SING N N 13 1S0 CBB NAR DOUB N N 14 1S0 PAB OAM DOUB N N 15 1S0 PAB OAL SING N N 16 1S0 CAY NAQ SING N N 17 1S0 OAF CAX SING N N 18 1S0 NAR CAZ SING N N 19 1S0 NAQ CAZ SING N N 20 1S0 NAQ CAW SING N N 21 1S0 CAX CAU SING N N 22 1S0 CAZ OAH DOUB N N 23 1S0 CAT CAV SING N N 24 1S0 CAT CAU SING N N 25 1S0 CAT OAE SING N N 26 1S0 CAV CAW SING N N 27 1S0 CAU OAD SING N N 28 1S0 OAD CAW SING N N 29 1S0 OAE H1 SING N N 30 1S0 OAJ H2 SING N N 31 1S0 OAL H3 SING N N 32 1S0 OAP H4 SING N N 33 1S0 OAN H5 SING N N 34 1S0 CAX H6 SING N N 35 1S0 CAX H7 SING N N 36 1S0 CAU H8 SING N N 37 1S0 CAT H9 SING N N 38 1S0 CAV H10 SING N N 39 1S0 CAV H11 SING N N 40 1S0 CAW H12 SING N N 41 1S0 CAY H13 SING N N 42 1S0 CBA H14 SING N N 43 1S0 NAS H15 SING N N 44 1S0 NAS H16 SING N N 45 # 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 1S0 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O" 1S0 InChI InChI 1.03 "InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m1/s1" 1S0 InChIKey InChI 1.03 RGWHQCVHVJXOKC-CHKWXVPMSA-N 1S0 SMILES_CANONICAL CACTVS 3.370 "NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2" 1S0 SMILES CACTVS 3.370 "NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2" 1S0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" 1S0 SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(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 1S0 "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one" 1S0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(2S,3R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 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 1S0 "Create component" 2013-05-14 RCSB 1S0 "Initial release" 2014-07-16 RCSB #