data_B6G # _chem_comp.id B6G _chem_comp.name "(2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H21 N6 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-01 _chem_comp.pdbx_modified_date 2018-03-09 _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 432.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B6G _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 5WMM _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 B6G C8 C1 C 0 1 N N R -71.146 -1.916 -1.442 1.994 -0.519 -0.340 C8 B6G 1 B6G C5 C2 C 0 1 N N S -73.477 -2.203 -1.786 -0.006 -1.537 0.354 C5 B6G 2 B6G C6 C3 C 0 1 N N S -72.792 -2.942 -2.934 0.700 -2.514 -0.610 C6 B6G 3 B6G N1 N1 N 0 1 Y N N -70.666 -2.562 -0.180 3.165 0.056 0.328 N1 B6G 4 B6G C2 C4 C 0 1 N N N -76.182 -3.780 4.800 -6.944 2.591 -1.696 C2 B6G 5 B6G N3 N2 N 0 1 Y N N -67.019 -3.147 1.651 6.723 1.561 -0.884 N3 B6G 6 B6G C4 C5 C 0 1 N N N -75.649 -2.136 1.334 -4.844 0.199 0.432 C4 B6G 7 B6G O7 O1 O 0 1 N N N -74.875 -1.218 1.567 -4.885 0.230 1.639 O7 B6G 8 B6G C3 C6 C 0 1 N N S -76.338 -2.885 2.455 -6.021 0.681 -0.376 C3 B6G 9 B6G N N3 N 0 1 N N N -77.235 -3.875 1.840 -7.225 0.681 0.466 N B6G 10 B6G C1 C7 C 0 1 N N N -75.458 -3.658 3.458 -5.749 2.101 -0.876 C1 B6G 11 B6G C C8 C 0 1 N N N -74.069 -3.087 3.716 -4.495 2.101 -1.753 C B6G 12 B6G O O2 O 0 1 N N N -75.942 -2.513 -0.052 -3.749 -0.267 -0.190 O B6G 13 B6G P P1 P 0 1 N N N -76.045 -1.477 -1.287 -2.534 -0.763 0.742 P B6G 14 B6G O5 O3 O 0 1 N N N -76.392 -0.104 -0.759 -3.001 -2.049 1.591 O5 B6G 15 B6G O6 O4 O 0 1 N N N -77.167 -1.935 -2.184 -2.146 0.324 1.668 O6 B6G 16 B6G O1 O5 O 0 1 N N N -74.658 -1.455 -2.147 -1.276 -1.157 -0.181 O1 B6G 17 B6G O4 O6 O 0 1 N N N -72.450 -1.357 -1.254 0.830 -0.382 0.489 O4 B6G 18 B6G C7 C9 C 0 1 N N R -71.299 -2.899 -2.594 2.179 -2.046 -0.528 C7 B6G 19 B6G O3 O7 O 0 1 N N N -70.481 -2.477 -3.690 2.878 -2.335 -1.741 O3 B6G 20 B6G O2 O8 O 0 1 N N N -73.088 -2.351 -4.207 0.194 -2.371 -1.939 O2 B6G 21 B6G C13 C10 C 0 1 Y N N -71.452 -3.142 0.757 3.324 0.227 1.671 C13 B6G 22 B6G N5 N4 N 0 1 Y N N -70.725 -3.618 1.797 4.483 0.765 1.916 N5 B6G 23 B6G C12 C11 C 0 1 Y N N -69.438 -3.349 1.547 5.140 0.973 0.750 C12 B6G 24 B6G C9 C12 C 0 1 Y N N -69.397 -2.649 0.245 4.304 0.515 -0.283 C9 B6G 25 B6G C11 C13 C 0 1 Y N N -68.151 -3.592 2.247 6.392 1.508 0.402 C11 B6G 26 B6G N4 N5 N 0 1 N N N -68.118 -4.231 3.442 7.260 1.969 1.377 N4 B6G 27 B6G C10 C14 C 0 1 Y N N -67.045 -2.507 0.459 5.907 1.108 -1.819 C10 B6G 28 B6G N2 N6 N 0 1 Y N N -68.184 -2.259 -0.230 4.724 0.603 -1.541 N2 B6G 29 B6G H1 H1 H 0 1 N N N -70.436 -1.129 -1.738 1.833 -0.034 -1.303 H1 B6G 30 B6G H2 H2 H 0 1 N N N -73.751 -2.949 -1.026 -0.142 -2.011 1.327 H2 B6G 31 B6G H3 H3 H 0 1 N N N -73.123 -3.991 -2.923 0.599 -3.542 -0.264 H3 B6G 32 B6G H4 H4 H 0 1 N N N -75.549 -4.332 5.510 -7.838 2.591 -1.071 H4 B6G 33 B6G H5 H5 H 0 1 N N N -76.389 -2.775 5.198 -6.750 3.603 -2.052 H5 B6G 34 B6G H6 H6 H 0 1 N N N -77.130 -4.320 4.657 -7.097 1.929 -2.548 H6 B6G 35 B6G H7 H7 H 0 1 N N N -76.945 -2.166 3.025 -6.174 0.019 -1.228 H7 B6G 36 B6G H8 H8 H 0 1 N N N -77.707 -4.388 2.557 -7.109 1.288 1.263 H8 B6G 37 B6G H9 H9 H 0 1 N N N -77.908 -3.405 1.268 -8.041 0.939 -0.069 H9 B6G 38 B6G H11 H11 H 0 1 N N N -75.328 -4.676 3.061 -5.597 2.764 -0.024 H11 B6G 39 B6G H12 H12 H 0 1 N N N -73.541 -3.721 4.444 -4.301 3.113 -2.109 H12 B6G 40 B6G H13 H13 H 0 1 N N N -73.503 -3.061 2.773 -3.643 1.752 -1.169 H13 B6G 41 B6G H14 H14 H 0 1 N N N -74.161 -2.067 4.117 -4.647 1.439 -2.605 H14 B6G 42 B6G H15 H15 H 0 1 N N N -77.234 0.166 -1.106 -3.270 -2.803 1.048 H15 B6G 43 B6G H16 H16 H 0 1 N N N -70.987 -3.897 -2.253 2.684 -2.490 0.330 H16 B6G 44 B6G H17 H17 H 0 1 N N N -69.570 -2.470 -3.421 2.923 -3.277 -1.954 H17 B6G 45 B6G H18 H18 H 0 1 N N N -74.022 -2.402 -4.371 -0.726 -2.650 -2.042 H18 B6G 46 B6G H19 H19 H 0 1 N N N -72.527 -3.216 0.685 2.595 -0.043 2.421 H19 B6G 47 B6G H20 H20 H 0 1 N N N -67.172 -4.297 3.759 8.121 2.336 1.124 H20 B6G 48 B6G H21 H21 H 0 1 N N N -68.658 -3.718 4.109 7.006 1.925 2.312 H21 B6G 49 B6G H22 H22 H 0 1 N N N -66.108 -2.177 0.035 6.216 1.171 -2.852 H22 B6G 50 # 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 B6G O2 C6 SING N N 1 B6G O3 C7 SING N N 2 B6G C6 C7 SING N N 3 B6G C6 C5 SING N N 4 B6G C7 C8 SING N N 5 B6G O6 P DOUB N N 6 B6G O1 C5 SING N N 7 B6G O1 P SING N N 8 B6G C5 O4 SING N N 9 B6G C8 O4 SING N N 10 B6G C8 N1 SING N N 11 B6G P O5 SING N N 12 B6G P O SING N N 13 B6G N2 C9 DOUB Y N 14 B6G N2 C10 SING Y N 15 B6G N1 C9 SING Y N 16 B6G N1 C13 SING Y N 17 B6G O C4 SING N N 18 B6G C9 C12 SING Y N 19 B6G C10 N3 DOUB Y N 20 B6G C13 N5 DOUB Y N 21 B6G C4 O7 DOUB N N 22 B6G C4 C3 SING N N 23 B6G C12 N5 SING Y N 24 B6G C12 C11 DOUB Y N 25 B6G N3 C11 SING Y N 26 B6G N C3 SING N N 27 B6G C11 N4 SING N N 28 B6G C3 C1 SING N N 29 B6G C1 C SING N N 30 B6G C1 C2 SING N N 31 B6G C8 H1 SING N N 32 B6G C5 H2 SING N N 33 B6G C6 H3 SING N N 34 B6G C2 H4 SING N N 35 B6G C2 H5 SING N N 36 B6G C2 H6 SING N N 37 B6G C3 H7 SING N N 38 B6G N H8 SING N N 39 B6G N H9 SING N N 40 B6G C1 H11 SING N N 41 B6G C H12 SING N N 42 B6G C H13 SING N N 43 B6G C H14 SING N N 44 B6G O5 H15 SING N N 45 B6G C7 H16 SING N N 46 B6G O3 H17 SING N N 47 B6G O2 H18 SING N N 48 B6G C13 H19 SING N N 49 B6G N4 H20 SING N N 50 B6G N4 H21 SING N N 51 B6G C10 H22 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 B6G SMILES ACDLabs 12.01 "C1(OC(C(C1O)O)OP(OC(=O)C(C(C)C)N)(O)=O)n2c3c(nc2)c(ncn3)N" B6G InChI InChI 1.03 "InChI=1S/C14H21N6O8P/c1-5(2)6(15)13(23)27-29(24,25)28-14-9(22)8(21)12(26-14)20-4-19-7-10(16)17-3-18-11(7)20/h3-6,8-9,12,14,21-22H,15H2,1-2H3,(H,24,25)(H2,16,17,18)/t6-,8+,9-,12+,14-/m0/s1" B6G InChIKey InChI 1.03 PJUFCHCQTYUTMG-JDUCOKCXSA-N B6G SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](N)C(=O)O[P](O)(=O)O[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" B6G SMILES CACTVS 3.385 "CC(C)[CH](N)C(=O)O[P](O)(=O)O[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" B6G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H](C(=O)OP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N" B6G SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C(=O)OP(=O)(O)OC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N" # 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 B6G "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate" B6G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-oxidanyl-phosphoryl] (2~{S})-2-azanyl-3-methyl-butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B6G "Create component" 2017-08-01 RCSB B6G "Initial release" 2018-03-14 RCSB #