data_6J7 # _chem_comp.id 6J7 _chem_comp.name "2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 Br N5 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-13 _chem_comp.pdbx_modified_date 2017-04-14 _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 424.101 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6J7 _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 5JAX _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 6J7 BR BR1 BR 0 0 N N N -6.054 -4.608 -10.916 -0.049 2.395 0.065 BR 6J7 1 6J7 C9 C1 C 0 1 Y N N -6.234 -5.670 -12.526 1.452 1.245 0.038 C9 6J7 2 6J7 N4 N1 N 0 1 Y N N -5.713 -6.889 -12.575 2.678 1.608 0.283 N4 6J7 3 6J7 C8 C2 C 0 1 Y N N -6.040 -7.261 -13.820 3.494 0.531 0.175 C8 6J7 4 6J7 C7 C3 C 0 1 N N N -5.801 -8.456 -14.621 4.886 0.331 0.328 C7 6J7 5 6J7 O6 O1 O 0 1 N N N -5.175 -9.414 -14.112 5.622 1.259 0.621 O6 6J7 6 6J7 N3 N2 N 0 1 N N N -6.277 -8.487 -15.860 5.380 -0.913 0.142 N3 6J7 7 6J7 C6 C4 C 0 1 N N N -6.958 -7.450 -16.400 4.549 -1.942 -0.185 C6 6J7 8 6J7 N2 N3 N 0 1 N N N -7.401 -7.581 -17.661 5.079 -3.194 -0.369 N2 6J7 9 6J7 N1 N4 N 0 1 N N N -7.213 -6.296 -15.739 3.254 -1.769 -0.329 N1 6J7 10 6J7 C5 C5 C 0 1 Y N N -6.791 -6.156 -14.471 2.693 -0.566 -0.161 C5 6J7 11 6J7 N N5 N 0 1 Y N N -6.866 -5.190 -13.586 1.411 -0.092 -0.236 N 6J7 12 6J7 C4 C6 C 0 1 N N R -7.526 -3.871 -13.717 0.215 -0.875 -0.554 C4 6J7 13 6J7 C2 C7 C 0 1 N N R -7.007 -3.068 -14.908 -0.615 -1.116 0.732 C2 6J7 14 6J7 O4 O2 O 0 1 N N N -6.641 -1.766 -14.424 -0.815 -2.514 0.949 O4 6J7 15 6J7 O5 O3 O 0 1 N N N -8.945 -4.057 -13.863 -0.625 -0.140 -1.478 O5 6J7 16 6J7 C3 C8 C 0 1 N N R -9.333 -2.999 -14.756 -1.964 -0.485 -1.130 C3 6J7 17 6J7 C C9 C 0 1 N N N -10.710 -3.151 -15.385 -3.055 0.436 -1.639 C 6J7 18 6J7 O1 O4 O 0 1 N N N -10.848 -2.043 -16.281 -4.316 -0.147 -1.231 O1 6J7 19 6J7 C1 C10 C 0 1 N N S -8.236 -2.980 -15.801 -1.948 -0.420 0.426 C1 6J7 20 6J7 O3 O5 O 0 1 N N N -8.333 -1.855 -16.684 -3.108 -1.133 0.868 O3 6J7 21 6J7 P P1 P 0 1 N N N -9.764 -1.821 -17.429 -4.544 -0.608 0.309 P 6J7 22 6J7 O O6 O 0 1 N N N -9.829 -3.013 -18.344 -5.002 0.553 1.104 O 6J7 23 6J7 O2 O7 O 0 1 N N N -9.958 -0.454 -18.013 -5.631 -1.793 0.386 O2 6J7 24 6J7 H10 H1 H 0 1 N N N -6.127 -9.306 -16.414 6.332 -1.074 0.241 H10 6J7 25 6J7 H8 H2 H 0 1 N N N -7.908 -6.835 -18.093 6.033 -3.337 -0.265 H8 6J7 26 6J7 H9 H3 H 0 1 N N N -7.224 -8.425 -18.168 4.500 -3.937 -0.602 H9 6J7 27 6J7 H7 H4 H 0 1 N N N -7.331 -3.289 -12.804 0.503 -1.830 -0.994 H7 6J7 28 6J7 H3 H5 H 0 1 N N N -6.178 -3.586 -15.412 -0.129 -0.659 1.594 H3 6J7 29 6J7 HO4 H6 H 0 1 N N N -5.873 -1.838 -13.869 0.004 -3.013 1.076 HO4 6J7 30 6J7 H6 H7 H 0 1 N N N -9.308 -2.042 -14.215 -2.171 -1.507 -1.447 H6 6J7 31 6J7 H1 H8 H 0 1 N N N -11.491 -3.119 -14.611 -2.943 1.426 -1.198 H1 6J7 32 6J7 H H9 H 0 1 N N N -10.778 -4.101 -15.936 -3.009 0.505 -2.726 H 6J7 33 6J7 H5 H10 H 0 1 N N N -8.302 -3.909 -16.386 -1.947 0.610 0.782 H5 6J7 34 6J7 H2 H11 H 0 1 N N N -10.107 -0.527 -18.948 -6.509 -1.544 0.067 H2 6J7 35 # 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 6J7 O P DOUB N N 1 6J7 O2 P SING N N 2 6J7 N2 C6 SING N N 3 6J7 P O3 SING N N 4 6J7 P O1 SING N N 5 6J7 O3 C1 SING N N 6 6J7 C6 N3 SING N N 7 6J7 C6 N1 DOUB N N 8 6J7 O1 C SING N N 9 6J7 N3 C7 SING N N 10 6J7 C1 C2 SING N N 11 6J7 C1 C3 SING N N 12 6J7 N1 C5 SING N N 13 6J7 C C3 SING N N 14 6J7 C2 O4 SING N N 15 6J7 C2 C4 SING N N 16 6J7 C3 O5 SING N N 17 6J7 C7 O6 DOUB N N 18 6J7 C7 C8 SING N N 19 6J7 C5 C8 DOUB Y N 20 6J7 C5 N SING Y N 21 6J7 O5 C4 SING N N 22 6J7 C8 N4 SING Y N 23 6J7 C4 N SING N N 24 6J7 N C9 SING Y N 25 6J7 N4 C9 DOUB Y N 26 6J7 C9 BR SING N N 27 6J7 N3 H10 SING N N 28 6J7 N2 H8 SING N N 29 6J7 N2 H9 SING N N 30 6J7 C4 H7 SING N N 31 6J7 C2 H3 SING N N 32 6J7 O4 HO4 SING N N 33 6J7 C3 H6 SING N N 34 6J7 C H1 SING N N 35 6J7 C H SING N N 36 6J7 C1 H5 SING N N 37 6J7 O2 H2 SING N N 38 # 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 6J7 SMILES ACDLabs 12.01 "Brc2nc1C(=O)NC(=Nc1n2C3C(O)C4C(O3)COP(O4)(=O)O)N" 6J7 InChI InChI 1.03 "InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1" 6J7 InChIKey InChI 1.03 YUFCOOWNNHGGOD-UMMCILCDSA-N 6J7 SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O)c(Br)nc2C(=O)N1" 6J7 SMILES CACTVS 3.385 "NC1=Nc2n([CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O)c(Br)nc2C(=O)N1" 6J7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(nc3Br)C(=O)NC(=N4)N)O)OP(=O)(O1)O" 6J7 SMILES "OpenEye OEToolkits" 2.0.4 "C1C2C(C(C(O2)n3c4c(nc3Br)C(=O)NC(=N4)N)O)OP(=O)(O1)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 6J7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one" 6J7 "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-bromanyl-1~{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 6J7 "Create component" 2016-04-13 RCSB 6J7 "Initial release" 2017-04-19 RCSB #