data_H07 # _chem_comp.id H07 _chem_comp.name "(2S,4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ol 2-oxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 Cl N5 O6 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-12 _chem_comp.pdbx_modified_date 2014-08-29 _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 485.839 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H07 _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 4MGY _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 H07 CL1 CL1 CL 0 0 N N N 5.997 -10.124 -58.931 -6.356 -3.361 0.343 CL1 H07 1 H07 C12 C12 C 0 1 Y N N 4.794 -11.426 -59.201 -4.751 -2.718 0.183 C12 H07 2 H07 C11 C11 C 0 1 Y N N 4.429 -12.272 -58.153 -3.958 -2.555 1.305 C11 H07 3 H07 C10 C10 C 0 1 Y N N 3.497 -13.285 -58.373 -2.681 -2.043 1.182 C10 H07 4 H07 C13 C13 C 0 1 Y N N 4.232 -11.589 -60.465 -4.265 -2.376 -1.067 C13 H07 5 H07 C14 C14 C 0 1 Y N N 3.303 -12.603 -60.682 -2.989 -1.865 -1.197 C14 H07 6 H07 C9 C9 C 0 1 Y N N 2.930 -13.447 -59.638 -2.193 -1.693 -0.071 C9 H07 7 H07 S2 S2 S 0 1 N N N 1.803 -14.685 -59.912 -0.564 -1.041 -0.233 S2 H07 8 H07 C8 C8 C 0 1 Y N N 2.599 -16.177 -59.463 -0.923 0.685 -0.210 C8 H07 9 H07 N7 N7 N 0 1 Y N N 2.255 -16.827 -58.332 -2.107 1.206 -0.003 N7 H07 10 H07 C5 C5 C 0 1 Y N N 3.073 -17.896 -58.320 -2.018 2.559 -0.053 C5 H07 11 H07 C6 C6 C 0 1 Y N N 3.278 -19.049 -57.412 -2.936 3.612 0.092 C6 H07 12 H07 N6 N6 N 0 1 N N N 2.536 -19.184 -56.290 -4.274 3.355 0.348 N6 H07 13 H07 N1 N1 N 0 1 Y N N 4.226 -19.956 -57.740 -2.492 4.859 -0.021 N1 H07 14 H07 C2 C2 C 0 1 Y N N 4.974 -19.834 -58.855 -1.220 5.113 -0.265 C2 H07 15 H07 N3 N3 N 0 1 Y N N 4.845 -18.814 -59.726 -0.324 4.158 -0.408 N3 H07 16 H07 C4 C4 C 0 1 Y N N 3.933 -17.827 -59.528 -0.675 2.880 -0.311 C4 H07 17 H07 N9 N9 N 0 1 Y N N 3.585 -16.717 -60.191 -0.005 1.682 -0.400 N9 H07 18 H07 "C1'" "C1'" C 0 1 N N R 4.149 -16.211 -61.470 1.427 1.506 -0.654 "C1'" H07 19 H07 "C2'" "C2'" C 0 1 N N R 5.640 -15.885 -61.354 2.150 1.106 0.656 "C2'" H07 20 H07 "O2'" "O2'" O 0 1 N N N 5.906 -14.591 -61.899 3.197 2.030 0.957 "O2'" H07 21 H07 "C6'" "C6'" C 0 1 N N N 6.899 -13.868 -61.171 2.791 3.116 1.792 "C6'" H07 22 H07 "O4'" "O4'" O 0 1 N N N 3.998 -17.225 -62.474 1.632 0.429 -1.601 "O4'" H07 23 H07 "C4'" "C4'" C 0 1 N N R 5.213 -17.288 -63.212 2.854 -0.192 -1.212 "C4'" H07 24 H07 "C3'" "C3'" C 0 1 N N R 6.275 -16.988 -62.181 2.723 -0.280 0.333 "C3'" H07 25 H07 "O3'" "O3'" O 0 1 N N N 7.471 -16.678 -62.883 4.044 -0.510 0.832 "O3'" H07 26 H07 "C5'" "C5'" C 0 1 N N N 5.524 -18.610 -63.893 3.118 -1.578 -1.765 "C5'" H07 27 H07 "O5'" "O5'" O 0 1 N N N 6.761 -18.409 -64.589 4.432 -1.969 -1.301 "O5'" H07 28 H07 P P P 0 1 N N N 8.068 -17.839 -63.828 4.819 -1.831 0.269 P H07 29 H07 O1P O1P O 0 1 N N N 8.592 -18.952 -62.952 4.333 -3.138 1.073 O1P H07 30 H07 O2P O2P O 0 1 N N N 8.999 -17.203 -64.832 6.282 -1.662 0.416 O2P H07 31 H07 H1 H1 H 0 1 N N N 4.867 -12.142 -57.174 -4.338 -2.826 2.279 H1 H07 32 H07 H2 H2 H 0 1 N N N 3.214 -13.944 -57.565 -2.063 -1.915 2.058 H2 H07 33 H07 H3 H3 H 0 1 N N N 4.516 -10.931 -61.273 -4.885 -2.509 -1.941 H3 H07 34 H07 H4 H4 H 0 1 N N N 2.870 -12.736 -61.663 -2.610 -1.598 -2.172 H4 H07 35 H07 H5 H5 H 0 1 N N N 2.812 -20.014 -55.805 -4.585 2.441 0.429 H5 H07 36 H07 H6 H6 H 0 1 N N N 2.678 -18.390 -55.699 -4.898 4.091 0.446 H6 H07 37 H07 H7 H7 H 0 1 N N N 5.715 -20.593 -59.061 -0.901 6.141 -0.349 H7 H07 38 H07 H8 H8 H 0 1 N N N 3.610 -15.300 -61.770 1.851 2.432 -1.044 H8 H07 39 H07 H9 H9 H 0 1 N N N 5.964 -15.959 -60.305 1.442 1.046 1.483 H9 H07 40 H07 H10 H10 H 0 1 N N N 7.056 -12.886 -61.640 1.998 3.678 1.298 H10 H07 41 H07 H11 H11 H 0 1 N N N 6.564 -13.729 -60.133 2.423 2.727 2.742 H11 H07 42 H07 H12 H12 H 0 1 N N N 7.843 -14.433 -61.179 3.642 3.773 1.974 H12 H07 43 H07 H13 H13 H 0 1 N N N 5.228 -16.493 -63.972 3.691 0.457 -1.470 H13 H07 44 H07 H14 H14 H 0 1 N N N 6.422 -17.874 -61.546 2.035 -1.072 0.631 H14 H07 45 H07 H15 H15 H 0 1 N N N 4.725 -18.874 -64.601 2.368 -2.277 -1.393 H15 H07 46 H07 H16 H16 H 0 1 N N N 5.631 -19.410 -63.146 3.097 -1.554 -2.855 H16 H07 47 H07 H17 H17 H 0 1 N N N 9.503 -19.118 -63.162 4.728 -3.963 0.758 H17 H07 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 H07 O2P P DOUB N N 1 H07 "O5'" "C5'" SING N N 2 H07 "O5'" P SING N N 3 H07 "C5'" "C4'" SING N N 4 H07 P O1P SING N N 5 H07 P "O3'" SING N N 6 H07 "C4'" "O4'" SING N N 7 H07 "C4'" "C3'" SING N N 8 H07 "O3'" "C3'" SING N N 9 H07 "O4'" "C1'" SING N N 10 H07 "C3'" "C2'" SING N N 11 H07 "O2'" "C2'" SING N N 12 H07 "O2'" "C6'" SING N N 13 H07 "C1'" "C2'" SING N N 14 H07 "C1'" N9 SING N N 15 H07 C14 C13 DOUB Y N 16 H07 C14 C9 SING Y N 17 H07 C13 C12 SING Y N 18 H07 N9 C4 SING Y N 19 H07 N9 C8 SING Y N 20 H07 S2 C9 SING N N 21 H07 S2 C8 SING N N 22 H07 N3 C4 DOUB Y N 23 H07 N3 C2 SING Y N 24 H07 C9 C10 DOUB Y N 25 H07 C4 C5 SING Y N 26 H07 C8 N7 DOUB Y N 27 H07 C12 CL1 SING N N 28 H07 C12 C11 DOUB Y N 29 H07 C2 N1 DOUB Y N 30 H07 C10 C11 SING Y N 31 H07 N7 C5 SING Y N 32 H07 C5 C6 DOUB Y N 33 H07 N1 C6 SING Y N 34 H07 C6 N6 SING N N 35 H07 C11 H1 SING N N 36 H07 C10 H2 SING N N 37 H07 C13 H3 SING N N 38 H07 C14 H4 SING N N 39 H07 N6 H5 SING N N 40 H07 N6 H6 SING N N 41 H07 C2 H7 SING N N 42 H07 "C1'" H8 SING N N 43 H07 "C2'" H9 SING N N 44 H07 "C6'" H10 SING N N 45 H07 "C6'" H11 SING N N 46 H07 "C6'" H12 SING N N 47 H07 "C4'" H13 SING N N 48 H07 "C3'" H14 SING N N 49 H07 "C5'" H15 SING N N 50 H07 "C5'" H16 SING N N 51 H07 O1P H17 SING N N 52 # 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 H07 SMILES ACDLabs 12.01 "Clc5ccc(Sc2nc1c(ncnc1n2C4OC3COP(=O)(OC3C4OC)O)N)cc5" H07 InChI InChI 1.03 "InChI=1S/C17H17ClN5O6PS/c1-26-13-12-10(6-27-30(24,25)29-12)28-16(13)23-15-11(14(19)20-7-21-15)22-17(23)31-9-4-2-8(18)3-5-9/h2-5,7,10,12-13,16H,6H2,1H3,(H,24,25)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1" H07 InChIKey InChI 1.03 BCGHHRAUZWOTNH-XNIJJKJLSA-N H07 SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3c(Sc4ccc(Cl)cc4)nc5c(N)ncnc35" H07 SMILES CACTVS 3.385 "CO[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3c(Sc4ccc(Cl)cc4)nc5c(N)ncnc35" H07 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CO[C@@H]1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1n3c4c(c(ncn4)N)nc3Sc5ccc(cc5)Cl" H07 SMILES "OpenEye OEToolkits" 1.7.6 "COC1C2C(COP(=O)(O2)O)OC1n3c4c(c(ncn4)N)nc3Sc5ccc(cc5)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 H07 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ol 2-oxide" H07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "9-[(4aR,6R,7R,7aR)-7-methoxy-2-oxidanyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(4-chlorophenyl)sulfanyl-purin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H07 "Create component" 2013-09-12 RCSB H07 "Initial release" 2014-09-03 RCSB #