data_OS6 # _chem_comp.id OS6 _chem_comp.name "(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H32 N8 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-03 _chem_comp.pdbx_modified_date 2019-03-15 _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 444.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OS6 _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 6DYY _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 OS6 O O1 O 0 1 N N N 17.222 91.116 20.184 3.229 3.028 1.576 O OS6 1 OS6 C15 C1 C 0 1 N N R 18.297 92.039 20.272 2.661 2.541 0.358 C15 OS6 2 OS6 C14 C2 C 0 1 N N N 18.972 91.992 18.894 3.722 1.773 -0.458 C14 OS6 3 OS6 N N1 N 0 1 N N N 18.198 93.005 18.181 3.521 0.349 -0.087 N OS6 4 OS6 C7 C3 C 0 1 N N N 18.380 93.310 16.758 4.084 -0.546 -1.108 C7 OS6 5 OS6 C8 C4 C 0 1 Y N N 19.388 94.464 16.655 5.589 -0.461 -1.075 C8 OS6 6 OS6 C13 C5 C 0 1 Y N N 20.767 94.547 16.921 6.475 -1.137 -0.133 C13 OS6 7 OS6 N4 N2 N 0 1 Y N N 21.627 93.589 17.401 6.297 -1.964 0.901 N4 OS6 8 OS6 C12 C6 C 0 1 Y N N 22.918 93.930 17.589 7.331 -2.418 1.575 C12 OS6 9 OS6 N3 N3 N 0 1 Y N N 23.387 95.163 17.325 8.574 -2.088 1.272 N3 OS6 10 OS6 C11 C7 C 0 1 Y N N 22.549 96.135 16.837 8.845 -1.271 0.259 C11 OS6 11 OS6 N2 N4 N 0 1 N N N 22.991 97.373 16.567 10.153 -0.934 -0.047 N2 OS6 12 OS6 C10 C8 C 0 1 Y N N 21.207 95.830 16.635 7.781 -0.759 -0.491 C10 OS6 13 OS6 N1 N5 N 0 1 Y N N 20.154 96.544 16.211 7.680 0.084 -1.573 N1 OS6 14 OS6 C9 C9 C 0 1 Y N N 19.065 95.741 16.202 6.369 0.247 -1.912 C9 OS6 15 OS6 C6 C10 C 0 1 N N N 17.268 93.780 19.006 2.045 0.198 -0.004 C6 OS6 16 OS6 C5 C11 C 0 1 N N S 17.980 93.481 20.281 1.558 1.505 0.658 C5 OS6 17 OS6 C4 C12 C 0 1 N N N 18.841 94.475 21.007 0.230 1.950 0.041 C4 OS6 18 OS6 S S1 S 0 1 N N N 19.022 94.346 22.749 -1.080 0.795 0.530 S OS6 19 OS6 C3 C13 C 0 1 N N N 17.644 95.335 23.240 -2.550 1.477 -0.284 C3 OS6 20 OS6 C2 C14 C 0 1 N N N 17.519 95.484 24.753 -3.763 0.601 0.035 C2 OS6 21 OS6 C1 C15 C 0 1 N N N 16.493 96.602 24.999 -5.003 1.177 -0.651 C1 OS6 22 OS6 C C16 C 0 1 Y N N 16.015 96.664 26.430 -6.198 0.314 -0.337 C OS6 23 OS6 N5 N6 N 0 1 Y N N 16.791 96.665 27.538 -6.308 -1.004 -0.537 N5 OS6 24 OS6 N7 N7 N 0 1 Y N N 15.957 96.738 28.657 -7.472 -1.389 -0.146 N7 OS6 25 OS6 N6 N8 N 0 1 Y N N 14.655 96.776 28.150 -8.142 -0.387 0.305 N6 OS6 26 OS6 C16 C17 C 0 1 Y N N 14.686 96.748 26.816 -7.369 0.719 0.209 C16 OS6 27 OS6 C17 C18 C 0 1 N N N 13.565 96.855 29.138 -9.507 -0.436 0.836 C17 OS6 28 OS6 C18 C19 C 0 1 N N N 13.217 95.471 29.688 -10.436 -1.069 -0.202 C18 OS6 29 OS6 C20 C20 C 0 1 N N N 13.160 93.990 27.598 -12.790 -1.753 -0.685 C20 OS6 30 OS6 C19 C21 C 0 1 N N N 12.389 94.608 28.749 -11.861 -1.120 0.353 C19 OS6 31 OS6 H1 H1 H 0 1 N N N 16.755 91.093 21.011 3.929 3.683 1.450 H1 OS6 32 OS6 H2 H2 H 0 1 N N N 19.013 91.777 21.065 2.256 3.367 -0.226 H2 OS6 33 OS6 H3 H3 H 0 1 N N N 18.872 91.001 18.427 3.556 1.915 -1.526 H3 OS6 34 OS6 H4 H4 H 0 1 N N N 20.036 92.263 18.954 4.725 2.101 -0.184 H4 OS6 35 OS6 H6 H6 H 0 1 N N N 17.420 93.610 16.313 3.773 -1.571 -0.904 H6 OS6 36 OS6 H7 H7 H 0 1 N N N 18.768 92.425 16.232 3.725 -0.246 -2.092 H7 OS6 37 OS6 H8 H8 H 0 1 N N N 23.602 93.184 17.966 7.158 -3.085 2.407 H8 OS6 38 OS6 H9 H9 H 0 1 N N N 23.967 97.432 16.777 10.883 -1.295 0.480 H9 OS6 39 OS6 H10 H10 H 0 1 N N N 22.845 97.575 15.599 10.339 -0.337 -0.789 H10 OS6 40 OS6 H11 H11 H 0 1 N N N 20.171 97.508 15.946 8.430 0.499 -2.029 H11 OS6 41 OS6 H12 H12 H 0 1 N N N 18.079 96.048 15.886 6.010 0.859 -2.726 H12 OS6 42 OS6 H13 H13 H 0 1 N N N 17.258 94.851 18.757 1.617 0.094 -1.000 H13 OS6 43 OS6 H14 H14 H 0 1 N N N 16.240 93.389 18.983 1.785 -0.661 0.615 H14 OS6 44 OS6 H15 H15 H 0 1 N N N 17.118 93.468 20.964 1.450 1.368 1.733 H15 OS6 45 OS6 H16 H16 H 0 1 N N N 19.849 94.403 20.574 -0.017 2.951 0.394 H16 OS6 46 OS6 H17 H17 H 0 1 N N N 18.424 95.472 20.801 0.319 1.960 -1.045 H17 OS6 47 OS6 H18 H18 H 0 1 N N N 17.757 96.336 22.798 -2.729 2.490 0.077 H18 OS6 48 OS6 H19 H19 H 0 1 N N N 16.725 94.868 22.858 -2.392 1.499 -1.363 H19 OS6 49 OS6 H20 H20 H 0 1 N N N 17.169 94.542 25.200 -3.585 -0.412 -0.327 H20 OS6 50 OS6 H21 H21 H 0 1 N N N 18.491 95.758 25.189 -3.922 0.579 1.113 H21 OS6 51 OS6 H22 H22 H 0 1 N N N 16.958 97.566 24.743 -5.182 2.190 -0.290 H22 OS6 52 OS6 H23 H23 H 0 1 N N N 15.624 96.429 24.347 -4.845 1.199 -1.730 H23 OS6 53 OS6 H24 H24 H 0 1 N N N 13.831 96.784 26.157 -7.633 1.723 0.505 H24 OS6 54 OS6 H25 H25 H 0 1 N N N 13.880 97.503 29.969 -9.520 -1.034 1.748 H25 OS6 55 OS6 H26 H26 H 0 1 N N N 12.674 97.284 28.656 -9.847 0.575 1.060 H26 OS6 56 OS6 H27 H27 H 0 1 N N N 12.650 95.605 30.621 -10.422 -0.471 -1.113 H27 OS6 57 OS6 H28 H28 H 0 1 N N N 14.156 94.941 29.903 -10.096 -2.080 -0.425 H28 OS6 58 OS6 H29 H29 H 0 1 N N N 12.477 93.388 26.980 -13.805 -1.790 -0.290 H29 OS6 59 OS6 H30 H30 H 0 1 N N N 13.604 94.788 26.984 -12.776 -1.155 -1.597 H30 OS6 60 OS6 H31 H31 H 0 1 N N N 13.959 93.346 27.995 -12.450 -2.764 -0.909 H31 OS6 61 OS6 H32 H32 H 0 1 N N N 11.589 95.234 28.327 -11.874 -1.718 1.265 H32 OS6 62 OS6 H33 H33 H 0 1 N N N 11.944 93.793 29.338 -12.200 -0.109 0.576 H33 OS6 63 # # 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 OS6 C9 N1 SING Y N 1 OS6 C9 C8 DOUB Y N 2 OS6 N1 C10 SING Y N 3 OS6 N2 C11 SING N N 4 OS6 C10 C11 DOUB Y N 5 OS6 C10 C13 SING Y N 6 OS6 C8 C7 SING N N 7 OS6 C8 C13 SING Y N 8 OS6 C7 N SING N N 9 OS6 C11 N3 SING Y N 10 OS6 C13 N4 DOUB Y N 11 OS6 N3 C12 DOUB Y N 12 OS6 N4 C12 SING Y N 13 OS6 N C14 SING N N 14 OS6 N C6 SING N N 15 OS6 C14 C15 SING N N 16 OS6 C6 C5 SING N N 17 OS6 O C15 SING N N 18 OS6 C15 C5 SING N N 19 OS6 C5 C4 SING N N 20 OS6 C4 S SING N N 21 OS6 S C3 SING N N 22 OS6 C3 C2 SING N N 23 OS6 C2 C1 SING N N 24 OS6 C1 C SING N N 25 OS6 C C16 DOUB Y N 26 OS6 C N5 SING Y N 27 OS6 C16 N6 SING Y N 28 OS6 N5 N7 DOUB Y N 29 OS6 C20 C19 SING N N 30 OS6 N6 N7 SING Y N 31 OS6 N6 C17 SING N N 32 OS6 C19 C18 SING N N 33 OS6 C17 C18 SING N N 34 OS6 O H1 SING N N 35 OS6 C15 H2 SING N N 36 OS6 C14 H3 SING N N 37 OS6 C14 H4 SING N N 38 OS6 C7 H6 SING N N 39 OS6 C7 H7 SING N N 40 OS6 C12 H8 SING N N 41 OS6 N2 H9 SING N N 42 OS6 N2 H10 SING N N 43 OS6 N1 H11 SING N N 44 OS6 C9 H12 SING N N 45 OS6 C6 H13 SING N N 46 OS6 C6 H14 SING N N 47 OS6 C5 H15 SING N N 48 OS6 C4 H16 SING N N 49 OS6 C4 H17 SING N N 50 OS6 C3 H18 SING N N 51 OS6 C3 H19 SING N N 52 OS6 C2 H20 SING N N 53 OS6 C2 H21 SING N N 54 OS6 C1 H22 SING N N 55 OS6 C1 H23 SING N N 56 OS6 C16 H24 SING N N 57 OS6 C17 H25 SING N N 58 OS6 C17 H26 SING N N 59 OS6 C18 H27 SING N N 60 OS6 C18 H28 SING N N 61 OS6 C20 H29 SING N N 62 OS6 C20 H30 SING N N 63 OS6 C20 H31 SING N N 64 OS6 C19 H32 SING N N 65 OS6 C19 H33 SING N N 66 # # 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 OS6 SMILES ACDLabs 12.01 "OC1C(CN(C1)Cc3c2ncnc(N)c2nc3)CSCCCc4cn(nn4)CCCC" OS6 InChI InChI 1.03 "InChI=1S/C21H32N8OS/c1-2-3-6-29-11-17(26-27-29)5-4-7-31-13-16-10-28(12-18(16)30)9-15-8-23-20-19(15)24-14-25-21(20)22/h8,11,14,16,18,23,30H,2-7,9-10,12-13H2,1H3,(H2,22,24,25)/t16-,18+/m1/s1" OS6 InChIKey InChI 1.03 RDPUFRZNTDIFPO-AEFFLSMTSA-N OS6 SMILES_CANONICAL CACTVS 3.385 "CCCCn1cc(CCCSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c(N)ncnc34)nn1" OS6 SMILES CACTVS 3.385 "CCCCn1cc(CCCSC[CH]2CN(C[CH]2O)Cc3c[nH]c4c(N)ncnc34)nn1" OS6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCn1cc(nn1)CCCSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N" OS6 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCn1cc(nn1)CCCSCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N" # # 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 OS6 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol" OS6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R},4~{S})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[3-(1-butyl-1,2,3-triazol-4-yl)propylsulfanylmethyl]pyrrolidin-3-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OS6 "Create component" 2018-07-03 RCSB OS6 "Other modification" 2018-07-03 RCSB OS6 "Initial release" 2019-03-20 RCSB ##