data_HT6 # _chem_comp.id HT6 _chem_comp.name "(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H29 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Hexylthio-DADMe-Immucillin-A _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-11 _chem_comp.pdbx_modified_date 2021-03-01 _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 363.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HT6 _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 6AYS _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 HT6 O3A O1 O 0 1 N N N -27.051 24.372 3.526 0.710 2.921 1.634 O3A HT6 1 HT6 C3A C1 C 0 1 N N R -27.000 24.490 4.959 0.175 2.382 0.423 C3A HT6 2 HT6 C4A C2 C 0 1 N N S -25.901 25.428 5.405 -0.753 1.189 0.731 C4A HT6 3 HT6 C5A C3 C 0 1 N N N -26.162 26.019 6.800 -2.154 1.447 0.171 C5A HT6 4 HT6 S5A S1 S 0 1 N N N -27.390 27.286 6.799 -3.262 0.101 0.672 S5A HT6 5 HT6 C20 C4 C 0 1 N N N -26.475 28.672 6.188 -4.845 0.577 -0.074 C20 HT6 6 HT6 C21 C5 C 0 1 N N N -27.254 29.974 6.264 -5.904 -0.475 0.262 C21 HT6 7 HT6 C22 C6 C 0 1 N N N -26.285 31.138 6.104 -7.240 -0.073 -0.367 C22 HT6 8 HT6 C23 C7 C 0 1 N N N -27.017 32.476 6.086 -8.299 -1.125 -0.030 C23 HT6 9 HT6 C24 C8 C 0 1 N N N -26.026 33.633 6.208 -9.634 -0.723 -0.660 C24 HT6 10 HT6 C25 C9 C 0 1 N N N -26.731 34.976 6.207 -10.693 -1.775 -0.323 C25 HT6 11 HT6 C2A C10 C 0 1 N N N -26.611 23.181 5.577 1.306 1.796 -0.449 C2A HT6 12 HT6 N1A N1 N 0 1 N N N -25.157 23.164 5.348 1.329 0.350 -0.110 N1A HT6 13 HT6 C1A C11 C 0 1 N N N -24.651 24.554 5.404 -0.105 -0.018 0.019 C1A HT6 14 HT6 C10 C12 C 0 1 N N N -24.462 22.190 6.184 1.979 -0.429 -1.172 C10 HT6 15 HT6 C9 C13 C 0 1 Y N N -24.204 22.528 7.634 3.469 -0.214 -1.112 C9 HT6 16 HT6 C4 C14 C 0 1 Y N N -25.122 22.489 8.774 4.405 -0.867 -0.203 C4 HT6 17 HT6 N3 N2 N 0 1 Y N N -26.442 22.196 8.861 4.293 -1.771 0.775 N3 HT6 18 HT6 C2 C15 C 0 1 Y N N -27.043 22.241 10.039 5.358 -2.174 1.433 C2 HT6 19 HT6 N1 N3 N 0 1 Y N N -26.403 22.596 11.175 6.569 -1.717 1.168 N1 HT6 20 HT6 C6 C16 C 0 1 Y N N -25.090 22.879 11.207 6.774 -0.816 0.212 C6 HT6 21 HT6 N6 N4 N 0 1 N N N -24.475 23.212 12.373 8.050 -0.345 -0.054 N6 HT6 22 HT6 C5 C17 C 0 1 Y N N -24.343 22.855 9.942 5.675 -0.353 -0.519 C5 HT6 23 HT6 N7 N5 N 0 1 Y N N -23.087 23.089 9.538 5.508 0.545 -1.547 N7 HT6 24 HT6 C8 C18 C 0 1 Y N N -22.978 22.889 8.187 4.190 0.613 -1.893 C8 HT6 25 HT6 H1 H1 H 0 1 N N N -27.750 23.777 3.281 1.301 3.674 1.502 H1 HT6 26 HT6 H2 H2 H 0 1 N N N -27.967 24.826 5.362 -0.368 3.152 -0.125 H2 HT6 27 HT6 H3 H3 H 0 1 N N N -25.785 26.243 4.675 -0.802 1.015 1.806 H3 HT6 28 HT6 H4 H4 H 0 1 N N N -26.495 25.209 7.466 -2.532 2.392 0.559 H4 HT6 29 HT6 H5 H5 H 0 1 N N N -25.222 26.444 7.181 -2.107 1.493 -0.917 H5 HT6 30 HT6 H6 H6 H 0 1 N N N -26.210 28.482 5.137 -5.156 1.545 0.321 H6 HT6 31 HT6 H7 H7 H 0 1 N N N -25.557 28.777 6.784 -4.732 0.645 -1.156 H7 HT6 32 HT6 H8 H8 H 0 1 N N N -27.760 30.046 7.238 -5.594 -1.442 -0.132 H8 HT6 33 HT6 H9 H9 H 0 1 N N N -28.003 30.004 5.459 -6.018 -0.543 1.344 H9 HT6 34 HT6 H10 H10 H 0 1 N N N -25.736 31.018 5.159 -7.551 0.895 0.028 H10 HT6 35 HT6 H11 H11 H 0 1 N N N -25.575 31.130 6.944 -7.126 -0.005 -1.448 H11 HT6 36 HT6 H12 H12 H 0 1 N N N -27.571 32.572 5.140 -7.988 -2.092 -0.425 H12 HT6 37 HT6 H13 H13 H 0 1 N N N -27.722 32.514 6.929 -8.413 -1.193 1.051 H13 HT6 38 HT6 H14 H14 H 0 1 N N N -25.465 33.525 7.148 -9.945 0.245 -0.265 H14 HT6 39 HT6 H15 H15 H 0 1 N N N -25.328 33.596 5.359 -9.521 -0.655 -1.741 H15 HT6 40 HT6 H16 H16 H 0 1 N N N -25.987 35.781 6.296 -11.645 -1.488 -0.771 H16 HT6 41 HT6 H17 H17 H 0 1 N N N -27.290 35.096 5.267 -10.383 -2.742 -0.718 H17 HT6 42 HT6 H18 H18 H 0 1 N N N -27.428 35.025 7.057 -10.807 -1.843 0.758 H18 HT6 43 HT6 H19 H19 H 0 1 N N N -26.848 23.158 6.651 1.081 1.935 -1.507 H19 HT6 44 HT6 H20 H20 H 0 1 N N N -27.106 22.337 5.074 2.259 2.263 -0.199 H20 HT6 45 HT6 H22 H22 H 0 1 N N N -24.065 24.716 6.321 -0.213 -0.919 0.623 H22 HT6 46 HT6 H23 H23 H 0 1 N N N -24.026 24.774 4.526 -0.550 -0.162 -0.965 H23 HT6 47 HT6 H24 H24 H 0 1 N N N -25.059 21.266 6.169 1.759 -1.488 -1.032 H24 HT6 48 HT6 H25 H25 H 0 1 N N N -23.484 22.002 5.717 1.603 -0.105 -2.142 H25 HT6 49 HT6 H26 H26 H 0 1 N N N -28.090 21.983 10.095 5.238 -2.905 2.219 H26 HT6 50 HT6 H27 H27 H 0 1 N N N -25.142 23.201 13.118 8.804 -0.673 0.459 H27 HT6 51 HT6 H28 H28 H 0 1 N N N -23.749 22.553 12.567 8.188 0.312 -0.754 H28 HT6 52 HT6 H29 H29 H 0 1 N N N -22.337 23.369 10.137 6.221 1.052 -1.965 H29 HT6 53 HT6 H30 H30 H 0 1 N N N -22.062 22.997 7.625 3.785 1.238 -2.675 H30 HT6 54 # # 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 HT6 O3A C3A SING N N 1 HT6 C3A C4A SING N N 2 HT6 C3A C2A SING N N 3 HT6 N1A C1A SING N N 4 HT6 N1A C2A SING N N 5 HT6 N1A C10 SING N N 6 HT6 C1A C4A SING N N 7 HT6 C4A C5A SING N N 8 HT6 C23 C22 SING N N 9 HT6 C23 C24 SING N N 10 HT6 C22 C21 SING N N 11 HT6 C10 C9 SING N N 12 HT6 C20 C21 SING N N 13 HT6 C20 S5A SING N N 14 HT6 C25 C24 SING N N 15 HT6 S5A C5A SING N N 16 HT6 C9 C8 DOUB Y N 17 HT6 C9 C4 SING Y N 18 HT6 C8 N7 SING Y N 19 HT6 C4 N3 DOUB Y N 20 HT6 C4 C5 SING Y N 21 HT6 N3 C2 SING Y N 22 HT6 N7 C5 SING Y N 23 HT6 C5 C6 DOUB Y N 24 HT6 C2 N1 DOUB Y N 25 HT6 N1 C6 SING Y N 26 HT6 C6 N6 SING N N 27 HT6 O3A H1 SING N N 28 HT6 C3A H2 SING N N 29 HT6 C4A H3 SING N N 30 HT6 C5A H4 SING N N 31 HT6 C5A H5 SING N N 32 HT6 C20 H6 SING N N 33 HT6 C20 H7 SING N N 34 HT6 C21 H8 SING N N 35 HT6 C21 H9 SING N N 36 HT6 C22 H10 SING N N 37 HT6 C22 H11 SING N N 38 HT6 C23 H12 SING N N 39 HT6 C23 H13 SING N N 40 HT6 C24 H14 SING N N 41 HT6 C24 H15 SING N N 42 HT6 C25 H16 SING N N 43 HT6 C25 H17 SING N N 44 HT6 C25 H18 SING N N 45 HT6 C2A H19 SING N N 46 HT6 C2A H20 SING N N 47 HT6 C1A H22 SING N N 48 HT6 C1A H23 SING N N 49 HT6 C10 H24 SING N N 50 HT6 C10 H25 SING N N 51 HT6 C2 H26 SING N N 52 HT6 N6 H27 SING N N 53 HT6 N6 H28 SING N N 54 HT6 N7 H29 SING N N 55 HT6 C8 H30 SING N N 56 # # 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 HT6 SMILES ACDLabs 12.01 "OC1C(CSCCCCCC)CN(C1)Cc2cnc3c2ncnc3N" HT6 InChI InChI 1.03 "InChI=1S/C18H29N5OS/c1-2-3-4-5-6-25-11-14-9-23(10-15(14)24)8-13-7-20-17-16(13)21-12-22-18(17)19/h7,12,14-15,20,24H,2-6,8-11H2,1H3,(H2,19,21,22)/t14-,15+/m1/s1" HT6 InChIKey InChI 1.03 HXJWTLYUDABXFG-CABCVRRESA-N HT6 SMILES_CANONICAL CACTVS 3.385 "CCCCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23" HT6 SMILES CACTVS 3.385 "CCCCCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23" HT6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N" HT6 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N" # # 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 HT6 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol" HT6 "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-(hexylsulfanylmethyl)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 HT6 "Create component" 2017-09-11 RCSB HT6 "Initial release" 2018-09-12 RCSB HT6 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HT6 _pdbx_chem_comp_synonyms.name Hexylthio-DADMe-Immucillin-A _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##