data_32G # _chem_comp.id 32G _chem_comp.name "(3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 N10 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-19 _chem_comp.pdbx_modified_date 2012-12-21 _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 470.594 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 32G _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 3V7R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 32G N1 N1 N 0 1 Y N N 50.512 25.320 21.841 10.390 -2.257 0.341 N1 32G 1 32G C2 C2 C 0 1 Y N N 51.155 25.572 20.683 9.263 -2.512 -0.298 C2 32G 2 32G N3 N3 N 0 1 Y N N 52.303 24.916 20.378 8.363 -1.583 -0.541 N3 32G 3 32G C4 C4 C 0 1 Y N N 52.812 24.035 21.263 8.559 -0.330 -0.144 C4 32G 4 32G C5 C5 C 0 1 Y N N 52.157 23.777 22.471 9.743 -0.007 0.540 C5 32G 5 32G C6 C6 C 0 1 Y N N 50.969 24.434 22.749 10.674 -1.034 0.775 C6 32G 6 32G N6 N6 N 0 1 N N N 50.271 24.252 23.850 11.857 -0.776 1.445 N6 32G 7 32G N7 N7 N 0 1 Y N N 52.891 22.864 23.115 9.691 1.316 0.826 N7 32G 8 32G C8 C8 C 0 1 Y N N 53.967 22.538 22.394 8.578 1.814 0.372 C8 32G 9 32G N9 N9 N 0 1 Y N N 53.903 23.255 21.250 7.845 0.838 -0.235 N9 32G 10 32G OAB OAB O 0 1 N N N 49.786 13.798 25.929 -9.820 -3.039 0.251 OAB 32G 11 32G CAE CAE C 0 1 Y N N 51.538 19.226 17.510 0.691 -0.315 -0.253 CAE 32G 12 32G CAF CAF C 0 1 N N N 48.865 16.217 19.885 -4.142 -0.183 -1.064 CAF 32G 13 32G CAG CAG C 0 1 N N N 50.004 16.950 19.246 -2.805 0.469 -0.708 CAG 32G 14 32G CAH CAH C 0 1 N N N 48.350 17.150 20.942 -5.288 0.667 -0.511 CAH 32G 15 32G CAI CAI C 0 1 N N N 54.269 21.160 18.747 4.066 0.822 -0.530 CAI 32G 16 32G CAJ CAJ C 0 1 N N N 54.248 22.702 18.896 5.434 0.646 0.131 CAJ 32G 17 32G CAK CAK C 0 1 N N N 50.142 16.978 17.712 -1.659 -0.381 -1.261 CAK 32G 18 32G CAL CAL C 0 1 N N N 48.593 16.676 22.322 -6.625 0.015 -0.867 CAL 32G 19 32G CAM CAM C 0 1 N N N 53.499 20.777 17.460 2.966 0.462 0.470 CAM 32G 20 32G CAN CAN C 0 1 N N N 54.909 23.191 20.156 6.534 1.006 -0.869 CAN 32G 21 32G CAO CAO C 0 1 N N N 46.002 15.905 25.236 -9.568 1.160 1.689 CAO 32G 22 32G NAS NAS N 0 1 Y N N 52.683 17.434 17.841 0.036 1.514 -1.188 NAS 32G 23 32G NAT NAT N 0 1 Y N N 53.466 18.406 17.772 1.224 1.701 -0.732 NAT 32G 24 32G NAU NAU N 0 1 N N N 47.557 14.048 25.716 -10.464 -0.982 0.889 NAU 32G 25 32G NAV NAV N 0 1 N N N 48.852 14.649 24.036 -8.973 -1.227 -0.773 NAV 32G 26 32G SAW SAW S 0 1 N N N 47.100 17.191 24.597 -7.762 0.855 1.525 SAW 32G 27 32G CAX CAX C 0 1 N N N 48.797 14.129 25.256 -9.757 -1.831 0.130 CAX 32G 28 32G CAY CAY C 0 1 Y N N 51.435 17.889 17.654 -0.342 0.262 -0.911 CAY 32G 29 32G CBC CBC C 0 1 N N S 47.289 16.321 23.029 -7.770 0.865 -0.314 CBC 32G 30 32G NBD NBD N 0 1 Y N N 52.851 19.467 17.602 1.655 0.630 -0.164 NBD 32G 31 32G CBF CBF C 0 1 N N R 46.613 14.585 24.739 -10.152 0.397 0.484 CBF 32G 32 32G CBG CBG C 0 1 N N S 47.489 14.869 23.533 -9.134 0.230 -0.651 CBG 32G 33 32G H2 H2 H 0 1 N N N 50.754 26.300 19.994 9.073 -3.521 -0.635 H2 32G 34 32G HN6 HN6 H 0 1 N N N 49.462 24.839 23.833 12.491 -1.493 1.601 HN6 32G 35 32G HN6A HN6A H 0 0 N N N 49.987 23.295 23.910 12.052 0.121 1.757 HN6A 32G 36 32G H8 H8 H 0 1 N N N 54.740 21.836 22.672 8.279 2.847 0.463 H8 32G 37 32G HAE HAE H 0 1 N N N 50.742 19.940 17.356 0.735 -1.325 0.128 HAE 32G 38 32G HAF HAF H 0 1 N N N 48.081 16.000 19.145 -4.234 -0.257 -2.148 HAF 32G 39 32G HAFA HAFA H 0 0 N N N 49.214 15.276 20.336 -4.187 -1.181 -0.627 HAFA 32G 40 32G HAG HAG H 0 1 N N N 49.933 17.997 19.577 -2.760 1.467 -1.145 HAG 32G 41 32G HAGA HAGA H 0 0 N N N 50.929 16.503 19.639 -2.713 0.543 0.375 HAGA 32G 42 32G HAH HAH H 0 1 N N N 48.845 18.124 20.817 -5.196 0.740 0.572 HAH 32G 43 32G HAHA HAHA H 0 0 N N N 47.266 17.269 20.802 -5.243 1.665 -0.948 HAHA 32G 44 32G HAI HAI H 0 1 N N N 55.309 20.809 18.675 3.945 1.858 -0.847 HAI 32G 45 32G HAIA HAIA H 0 0 N N N 53.785 20.697 19.620 3.996 0.166 -1.399 HAIA 32G 46 32G HAJ HAJ H 0 1 N N N 54.771 23.142 18.035 5.504 1.301 1.000 HAJ 32G 47 32G HAJA HAJA H 0 0 N N N 53.200 23.037 18.899 5.555 -0.390 0.447 HAJA 32G 48 32G HAK HAK H 0 1 N N N 50.312 15.978 17.286 -1.704 -1.379 -0.824 HAK 32G 49 32G HAKA HAKA H 0 0 N N N 49.276 17.444 17.220 -1.751 -0.455 -2.345 HAKA 32G 50 32G HAL HAL H 0 1 N N N 49.234 15.783 22.285 -6.717 -0.059 -1.951 HAL 32G 51 32G HALA HALA H 0 0 N N N 49.102 17.470 22.888 -6.670 -0.983 -0.430 HALA 32G 52 32G HAM HAM H 0 1 N N N 52.730 21.538 17.261 3.086 -0.574 0.786 HAM 32G 53 32G HAMA HAMA H 0 0 N N N 54.205 20.739 16.617 3.036 1.117 1.338 HAMA 32G 54 32G HAN HAN H 0 1 N N N 55.329 24.193 19.985 6.414 2.042 -1.185 HAN 32G 55 32G HANA HANA H 0 0 N N N 55.716 22.499 20.439 6.464 0.350 -1.737 HANA 32G 56 32G HAO HAO H 0 1 N N N 45.975 15.930 26.335 -9.946 0.751 2.626 HAO 32G 57 32G HAOA HAOA H 0 0 N N N 44.983 16.034 24.841 -9.788 2.225 1.615 HAOA 32G 58 32G HNAU HNAU H 0 0 N N N 47.303 13.672 26.607 -11.081 -1.237 1.592 HNAU 32G 59 32G HNAV HNAV H 0 0 N N N 49.692 14.859 23.536 -8.393 -1.678 -1.406 HNAV 32G 60 32G HBC HBC H 0 1 N N N 46.390 16.455 22.409 -7.711 1.885 -0.695 HBC 32G 61 32G HBF HBF H 0 1 N N N 45.824 13.860 24.491 -11.051 0.896 0.121 HBF 32G 62 32G HBG HBG H 0 1 N N N 47.255 14.162 22.723 -9.525 0.646 -1.580 HBG 32G 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 32G N1 C2 DOUB Y N 1 32G N1 C6 SING Y N 2 32G C2 N3 SING Y N 3 32G N3 C4 DOUB Y N 4 32G C4 C5 SING Y N 5 32G C4 N9 SING Y N 6 32G C5 C6 DOUB Y N 7 32G C5 N7 SING Y N 8 32G C6 N6 SING N N 9 32G N7 C8 DOUB Y N 10 32G C8 N9 SING Y N 11 32G N9 CAN SING N N 12 32G OAB CAX DOUB N N 13 32G CAE CAY DOUB Y N 14 32G CAE NBD SING Y N 15 32G CAF CAG SING N N 16 32G CAF CAH SING N N 17 32G CAG CAK SING N N 18 32G CAH CAL SING N N 19 32G CAI CAJ SING N N 20 32G CAI CAM SING N N 21 32G CAJ CAN SING N N 22 32G CAK CAY SING N N 23 32G CAL CBC SING N N 24 32G CAM NBD SING N N 25 32G CAO SAW SING N N 26 32G CAO CBF SING N N 27 32G NAS NAT DOUB Y N 28 32G NAS CAY SING Y N 29 32G NAT NBD SING Y N 30 32G NAU CAX SING N N 31 32G NAU CBF SING N N 32 32G NAV CAX SING N N 33 32G NAV CBG SING N N 34 32G SAW CBC SING N N 35 32G CBC CBG SING N N 36 32G CBF CBG SING N N 37 32G C2 H2 SING N N 38 32G N6 HN6 SING N N 39 32G N6 HN6A SING N N 40 32G C8 H8 SING N N 41 32G CAE HAE SING N N 42 32G CAF HAF SING N N 43 32G CAF HAFA SING N N 44 32G CAG HAG SING N N 45 32G CAG HAGA SING N N 46 32G CAH HAH SING N N 47 32G CAH HAHA SING N N 48 32G CAI HAI SING N N 49 32G CAI HAIA SING N N 50 32G CAJ HAJ SING N N 51 32G CAJ HAJA SING N N 52 32G CAK HAK SING N N 53 32G CAK HAKA SING N N 54 32G CAL HAL SING N N 55 32G CAL HALA SING N N 56 32G CAM HAM SING N N 57 32G CAM HAMA SING N N 58 32G CAN HAN SING N N 59 32G CAN HANA SING N N 60 32G CAO HAO SING N N 61 32G CAO HAOA SING N N 62 32G NAU HNAU SING N N 63 32G NAV HNAV SING N N 64 32G CBC HBC SING N N 65 32G CBF HBF SING N N 66 32G CBG HBG SING N N 67 # 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 32G SMILES ACDLabs 12.01 "O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CCCCn4c5ncnc(N)c5nc4" 32G InChI InChI 1.03 "InChI=1S/C21H30N10OS/c22-19-18-20(24-12-23-19)30(13-25-18)8-4-5-9-31-10-14(28-29-31)6-2-1-3-7-16-17-15(11-33-16)26-21(32)27-17/h10,12-13,15-17H,1-9,11H2,(H2,22,23,24)(H2,26,27,32)/t15-,16-,17-/m0/s1" 32G InChIKey InChI 1.03 GCOZLSRXMOWRSO-ULQDDVLXSA-N 32G SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)cnc12" 32G SMILES CACTVS 3.370 "Nc1ncnc2n(CCCCn3cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)cnc12" 32G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(nnn1CCCCn2cnc3c2ncnc3N)CCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5" 32G SMILES "OpenEye OEToolkits" 1.7.6 "c1c(nnn1CCCCn2cnc3c2ncnc3N)CCCCCC4C5C(CS4)NC(=O)N5" # 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 32G "SYSTEMATIC NAME" ACDLabs 12.01 "(3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one" 32G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3aS,4S,6aR)-4-[5-[1-[4-(6-aminopurin-9-yl)butyl]-1,2,3-triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-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 32G "Create component" 2012-01-19 PDBJ 32G "Initial release" 2012-12-21 RCSB #