data_6FW # _chem_comp.id 6FW _chem_comp.name "2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 Cl N5 O7 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-01 _chem_comp.pdbx_modified_date 2017-04-07 _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 487.811 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6FW _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 5J48 _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 6FW C10 C1 C 0 1 N N N 21.198 12.379 -22.026 -3.208 -3.243 -0.130 C10 6FW 1 6FW N12 N1 N 0 1 N N N 20.460 12.540 -20.882 -2.871 -4.541 -0.191 N12 6FW 2 6FW C13 C2 C 0 1 N N N 19.202 11.939 -20.717 -1.617 -4.928 -0.094 C13 6FW 3 6FW C17 C3 C 0 1 Y N N 20.069 10.469 -24.851 -0.878 -0.504 0.301 C17 6FW 4 6FW C20 C4 C 0 1 Y N N 20.460 7.058 -26.018 -2.668 2.362 1.317 C20 6FW 5 6FW C21 C5 C 0 1 Y N N 21.196 5.924 -25.759 -3.871 3.011 1.119 C21 6FW 6 6FW C22 C6 C 0 1 Y N N 22.555 6.019 -25.521 -4.302 3.296 -0.165 C22 6FW 7 6FW C24 C7 C 0 1 Y N N 22.443 8.392 -25.828 -2.322 2.289 -1.062 C24 6FW 8 6FW CL1 CL1 CL 0 0 N N N 23.495 4.582 -25.204 -5.814 4.112 -0.410 CL25 6FW 9 6FW P28 P1 P 0 1 N N N 14.127 8.338 -21.481 5.026 1.538 -0.359 P28 6FW 10 6FW C01 C8 C 0 1 N N N 14.475 10.421 -23.184 3.469 1.176 1.773 C01 6FW 11 6FW C02 C9 C 0 1 N N R 15.689 9.765 -23.743 3.030 -0.099 1.082 C02 6FW 12 6FW C03 C10 C 0 1 N N S 16.452 8.714 -22.587 2.790 0.198 -0.426 C03 6FW 13 6FW C04 C11 C 0 1 N N R 17.570 8.413 -23.197 2.061 -1.079 -0.862 C04 6FW 14 6FW C05 C12 C 0 1 N N R 17.984 9.628 -24.255 1.405 -1.580 0.450 C05 6FW 15 6FW O06 O1 O 0 1 N N N 16.651 10.494 -24.216 1.786 -0.656 1.501 O06 6FW 16 6FW N07 N2 N 0 1 Y N N 19.020 10.298 -24.014 -0.053 -1.596 0.304 N07 6FW 17 6FW C08 C13 C 0 1 Y N N 19.350 10.978 -22.918 -0.836 -2.703 0.146 C08 6FW 18 6FW C09 C14 C 0 1 Y N N 20.576 11.559 -23.088 -2.145 -2.250 0.049 C09 6FW 19 6FW O11 O2 O 0 1 N N N 22.299 12.909 -22.150 -4.375 -2.896 -0.226 O11 6FW 20 6FW N14 N3 N 0 1 N N N 18.602 11.151 -21.717 -0.594 -4.051 0.072 N14 6FW 21 6FW N15 N4 N 0 1 N N N 18.501 12.136 -19.558 -1.334 -6.266 -0.164 N15 6FW 22 6FW N16 N5 N 0 1 Y N N 21.048 11.239 -24.337 -2.118 -0.898 0.149 N16 6FW 23 6FW S18 S1 S 0 1 N N N 20.174 9.754 -26.419 -0.354 1.169 0.475 S18 6FW 24 6FW C19 C15 C 0 1 Y N N 21.087 8.287 -26.063 -1.889 1.998 0.226 C19 6FW 25 6FW C23 C16 C 0 1 Y N N 23.179 7.259 -25.568 -3.530 2.930 -1.254 C23 6FW 26 6FW O26 O3 O 0 1 N N N 17.365 7.231 -24.044 2.989 -2.043 -1.365 O26 6FW 27 6FW O27 O4 O 0 1 N N N 15.517 7.726 -22.089 4.085 0.374 -1.008 O27 6FW 28 6FW O29 O5 O 0 1 N N N 13.152 7.244 -21.333 6.450 1.261 -0.654 O29 6FW 29 6FW O30 O6 O 0 1 N N N 13.526 9.341 -22.680 4.776 1.508 1.245 O30 6FW 30 6FW O31 O7 O 0 1 N N N 14.409 9.176 -20.210 4.612 2.976 -0.953 O31 6FW 31 6FW H201 H1 H 0 0 N N N 19.395 6.986 -26.185 -2.332 2.141 2.319 H201 6FW 32 6FW H211 H2 H 0 0 N N N 20.712 4.959 -25.742 -4.475 3.298 1.967 H211 6FW 33 6FW H241 H3 H 0 0 N N N 22.924 9.359 -25.848 -1.720 2.004 -1.912 H241 6FW 34 6FW H011 H4 H 0 0 N N N 14.761 11.081 -22.352 2.765 1.980 1.556 H011 6FW 35 6FW H012 H5 H 0 0 N N N 13.980 11.013 -23.968 3.532 1.016 2.849 H012 6FW 36 6FW H021 H6 H 0 0 N N N 15.338 9.083 -24.531 3.808 -0.856 1.185 H021 6FW 37 6FW H031 H7 H 0 0 N N N 16.685 9.379 -21.743 2.172 1.086 -0.564 H031 6FW 38 6FW H041 H8 H 0 0 N N N 18.413 8.256 -22.509 1.301 -0.853 -1.609 H041 6FW 39 6FW H051 H9 H 0 0 N N N 18.030 9.161 -25.250 1.765 -2.581 0.688 H051 6FW 40 6FW H141 H10 H 0 0 N N N 17.701 10.736 -21.592 0.316 -4.380 0.139 H141 6FW 41 6FW H152 H11 H 0 0 N N N 18.885 12.707 -18.832 -2.051 -6.909 -0.283 H152 6FW 42 6FW H151 H12 H 0 0 N N N 17.605 11.709 -19.437 -0.416 -6.572 -0.095 H151 6FW 43 6FW H231 H13 H 0 0 N N N 24.243 7.334 -25.400 -3.867 3.157 -2.255 H231 6FW 44 6FW H261 H14 H 0 0 N N N 17.123 6.490 -23.501 2.579 -2.869 -1.654 H261 6FW 45 6FW H311 H15 H 0 0 N N N 13.887 8.844 -19.489 5.122 3.713 -0.591 H311 6FW 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 6FW S18 C19 SING N N 1 6FW S18 C17 SING N N 2 6FW C19 C20 DOUB Y N 3 6FW C19 C24 SING Y N 4 6FW C20 C21 SING Y N 5 6FW C24 C23 DOUB Y N 6 6FW C21 C22 DOUB Y N 7 6FW C23 C22 SING Y N 8 6FW C22 CL1 SING N N 9 6FW C17 N16 DOUB Y N 10 6FW C17 N07 SING Y N 11 6FW N16 C09 SING Y N 12 6FW C05 O06 SING N N 13 6FW C05 N07 SING N N 14 6FW C05 C04 SING N N 15 6FW O06 C02 SING N N 16 6FW O26 C04 SING N N 17 6FW N07 C08 SING Y N 18 6FW C02 C01 SING N N 19 6FW C02 C03 SING N N 20 6FW C04 C03 SING N N 21 6FW C01 O30 SING N N 22 6FW C09 C08 DOUB Y N 23 6FW C09 C10 SING N N 24 6FW C08 N14 SING N N 25 6FW O30 P28 SING N N 26 6FW C03 O27 SING N N 27 6FW O11 C10 DOUB N N 28 6FW O27 P28 SING N N 29 6FW C10 N12 SING N N 30 6FW N14 C13 SING N N 31 6FW P28 O29 DOUB N N 32 6FW P28 O31 SING N N 33 6FW N12 C13 DOUB N N 34 6FW C13 N15 SING N N 35 6FW C20 H201 SING N N 36 6FW C21 H211 SING N N 37 6FW C24 H241 SING N N 38 6FW C01 H011 SING N N 39 6FW C01 H012 SING N N 40 6FW C02 H021 SING N N 41 6FW C03 H031 SING N N 42 6FW C04 H041 SING N N 43 6FW C05 H051 SING N N 44 6FW N14 H141 SING N N 45 6FW N15 H152 SING N N 46 6FW N15 H151 SING N N 47 6FW C23 H231 SING N N 48 6FW O26 H261 SING N N 49 6FW O31 H311 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 6FW SMILES ACDLabs 12.01 "C1(N=C(N)Nc2n(c(nc12)Sc3ccc(Cl)cc3)C5C(C4C(COP(=O)(O)O4)O5)O)=O" 6FW InChI InChI 1.03 "InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1" 6FW InChIKey InChI 1.03 ZDJHIEHUVPCEDK-IDTAVKCVSA-N 6FW SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)c2nc(Sc3ccc(Cl)cc3)n([C@@H]4O[C@@H]5CO[P](O)(=O)O[C@H]5[C@H]4O)c2N1" 6FW SMILES CACTVS 3.385 "NC1=NC(=O)c2nc(Sc3ccc(Cl)cc3)n([CH]4O[CH]5CO[P](O)(=O)O[CH]5[CH]4O)c2N1" 6FW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1Sc2nc3c(n2[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)O)NC(=NC3=O)N)Cl" 6FW SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1Sc2nc3c(n2C4C(C5C(O4)COP(=O)(O5)O)O)NC(=NC3=O)N)Cl" # 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 6FW "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one" 6FW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "9-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-oxidanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-azanyl-8-(4-chlorophenyl)sulfanyl-3~{H}-purin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6FW "Create component" 2016-04-01 RCSB 6FW "Modify formula" 2016-04-12 RCSB 6FW "Initial release" 2017-04-12 RCSB #