data_C77 # _chem_comp.id C77 _chem_comp.name "5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H34 N10 O4 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 2012-04-13 _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 570.667 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C77 _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 3V7C _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 C77 N1 N1 N 0 1 Y N N 50.028 25.283 21.330 -8.814 3.263 1.070 N1 C77 1 C77 C2 C2 C 0 1 Y N N 50.551 25.362 20.093 -8.584 2.132 1.712 C2 C77 2 C77 N3 N3 N 0 1 Y N N 51.611 24.626 19.733 -7.572 1.344 1.414 N3 C77 3 C77 C4 C4 C 0 1 Y N N 52.163 23.781 20.632 -6.730 1.664 0.437 C4 C77 4 C77 C5 C5 C 0 1 Y N N 51.646 23.670 21.916 -6.932 2.857 -0.276 C5 C77 5 C77 C6 C6 C 0 1 Y N N 50.545 24.450 22.259 -8.026 3.665 0.079 C6 C77 6 C77 N6 N6 N 0 1 N N N 49.990 24.387 23.498 -8.276 4.851 -0.588 N6 C77 7 C77 N7 N7 N 0 1 Y N N 52.393 22.751 22.580 -5.946 2.941 -1.202 N7 C77 8 C77 C8 C8 C 0 1 Y N N 53.340 22.305 21.717 -5.171 1.901 -1.104 C8 C77 9 C77 N9 N9 N 0 1 Y N N 53.193 22.947 20.539 -5.612 1.082 -0.107 N9 C77 10 C77 CAA CAA C 0 1 N N N 58.059 23.890 17.615 -7.119 -3.861 -1.028 CAA C77 11 C77 CAB CAB C 0 1 N N N 55.763 24.213 16.627 -5.823 -4.716 0.942 CAB C77 12 C77 OAD OAD O 0 1 N N N 49.246 14.068 25.482 11.130 -1.922 0.164 OAD C77 13 C77 CAG CAG C 0 1 Y N N 52.769 17.395 17.963 0.272 -1.851 -0.334 CAG C77 14 C77 CAH CAH C 0 1 N N N 49.300 16.802 19.793 4.830 -0.559 0.924 CAH C77 15 C77 CAI CAI C 0 1 N N N 49.085 16.865 18.266 3.413 -0.246 0.441 CAI C77 16 C77 CAJ CAJ C 0 1 N N N 48.009 16.515 20.581 5.779 0.554 0.476 CAJ C77 17 C77 CAK CAK C 0 1 N N N 50.337 16.519 17.434 2.464 -1.359 0.890 CAK C77 18 C77 CAL CAL C 0 1 N N N 48.052 16.916 22.063 7.197 0.242 0.959 CAL C77 19 C77 CAM CAM C 0 1 N N N 45.497 15.952 24.917 9.994 2.112 -1.318 CAM C77 20 C77 CAN CAN C 0 1 N N N 54.531 19.268 18.513 -2.047 -1.640 -1.272 CAN C77 21 C77 NAR NAR N 0 1 Y N N 51.072 18.848 17.798 0.371 0.067 0.646 NAR C77 22 C77 NAS NAS N 0 1 Y N N 52.226 19.579 18.093 -0.780 -0.034 0.080 NAS C77 23 C77 NAT NAT N 0 1 N N N 46.983 14.159 25.304 11.308 0.240 -0.424 NAT C77 24 C77 NAU NAU N 0 1 N N N 48.189 14.659 23.566 9.775 -0.389 1.093 NAU C77 25 C77 OAV OAV O 0 1 N N N 53.505 21.513 18.755 -3.618 -0.207 -0.068 OAV C77 26 C77 OAW OAW O 0 1 N N N 56.499 22.056 17.468 -4.722 -3.482 -0.843 OAW C77 27 C77 OAX OAX O 0 1 N N N 56.093 23.765 18.966 -6.116 -2.323 0.576 OAX C77 28 C77 SAY SAY S 0 1 N N N 46.645 17.203 24.424 8.310 1.373 -1.321 SAY C77 29 C77 CAZ CAZ C 0 1 N N N 48.218 14.273 24.837 10.763 -0.768 0.271 CAZ C77 30 C77 CBA CBA C 0 1 Y N N 51.398 17.548 17.718 1.068 -1.051 0.414 CBA C77 31 C77 CBE CBE C 0 1 N N R 54.574 20.766 18.161 -3.289 -1.576 -0.381 CBE C77 32 C77 CBF CBF C 0 1 N N S 46.810 16.440 22.826 8.146 1.355 0.511 CBF C77 33 C77 CBG CBG C 0 1 N N R 55.863 21.453 18.598 -4.533 -2.091 -1.145 CBG C77 34 C77 CBH CBH C 0 1 N N R 55.461 22.606 19.493 -5.696 -1.357 -0.414 CBH C77 35 C77 CBI CBI C 0 1 N N R 53.968 22.758 19.295 -5.005 -0.184 0.307 CBI C77 36 C77 NBJ NBJ N 0 1 Y N N 53.241 18.637 18.192 -0.882 -1.168 -0.519 NBJ C77 37 C77 CBL CBL C 0 1 N N N 56.599 23.471 17.666 -5.941 -3.592 -0.089 CBL C77 38 C77 CBM CBM C 0 1 N N R 46.004 14.633 24.343 10.633 1.495 -0.058 CBM C77 39 C77 CBN CBN C 0 1 N N S 46.840 14.940 23.098 9.586 1.066 0.977 CBN C77 40 C77 H2 H2 H 0 1 N N N 50.106 26.034 19.374 -9.250 1.843 2.511 H2 C77 41 C77 HN6 HN6 H 0 1 N N N 49.215 25.017 23.549 -9.034 5.400 -0.334 HN6 C77 42 C77 HN6A HN6A H 0 0 N N N 49.673 23.455 23.674 -7.693 5.134 -1.310 HN6A C77 43 C77 H8 H8 H 0 1 N N N 54.089 21.558 21.937 -4.306 1.713 -1.723 H8 C77 44 C77 HAA HAA H 0 1 N N N 58.627 23.335 18.376 -8.039 -3.926 -0.447 HAA C77 45 C77 HAAA HAAA H 0 0 N N N 58.469 23.669 16.618 -7.201 -3.049 -1.750 HAAA C77 46 C77 HAAB HAAB H 0 0 N N N 58.138 24.969 17.813 -6.955 -4.801 -1.556 HAAB C77 47 C77 HAB HAB H 0 1 N N N 54.716 23.884 16.695 -5.649 -5.662 0.429 HAB C77 48 C77 HABA HABA H 0 0 N N N 55.820 25.295 16.816 -4.989 -4.508 1.612 HABA C77 49 C77 HABB HABB H 0 0 N N N 56.151 23.995 15.621 -6.746 -4.779 1.518 HABB C77 50 C77 HAG HAG H 0 1 N N N 53.331 16.473 17.967 0.511 -2.835 -0.711 HAG C77 51 C77 HAH HAH H 0 1 N N N 50.026 16.004 20.010 4.837 -0.626 2.012 HAH C77 52 C77 HAHA HAHA H 0 0 N N N 49.706 17.768 20.128 5.158 -1.508 0.500 HAHA C77 53 C77 HAI HAI H 0 1 N N N 48.288 16.155 18.001 3.086 0.703 0.865 HAI C77 54 C77 HAIA HAIA H 0 0 N N N 48.769 17.886 18.004 3.406 -0.179 -0.647 HAIA C77 55 C77 HAJ HAJ H 0 1 N N N 47.187 17.066 20.102 5.773 0.621 -0.612 HAJ C77 56 C77 HAJA HAJA H 0 0 N N N 47.808 15.435 20.525 5.452 1.503 0.900 HAJA C77 57 C77 HAK HAK H 0 1 N N N 50.704 15.520 17.714 2.791 -2.309 0.465 HAK C77 58 C77 HAKA HAKA H 0 0 N N N 50.086 16.531 16.363 2.470 -1.426 1.977 HAKA C77 59 C77 HAL HAL H 0 1 N N N 48.945 16.470 22.525 7.203 0.175 2.047 HAL C77 60 C77 HALA HALA H 0 0 N N N 48.112 18.012 22.132 7.524 -0.708 0.535 HALA C77 61 C77 HAM HAM H 0 1 N N N 45.450 15.893 26.014 10.545 1.822 -2.212 HAM C77 62 C77 HAMA HAMA H 0 0 N N N 44.497 16.178 24.518 9.939 3.197 -1.231 HAMA C77 63 C77 HAN HAN H 0 1 N N N 55.323 18.753 17.949 -1.881 -2.669 -1.591 HAN C77 64 C77 HANA HANA H 0 0 N N N 54.717 19.156 19.591 -2.194 -1.007 -2.147 HANA C77 65 C77 HNAT HNAT H 0 0 N N N 46.754 13.792 26.206 12.031 0.155 -1.064 HNAT C77 66 C77 HNAU HNAU H 0 0 N N N 49.004 14.747 22.994 9.267 -0.978 1.672 HNAU C77 67 C77 HBE HBE H 0 1 N N N 54.503 20.852 17.067 -3.134 -2.151 0.532 HBE C77 68 C77 HBF HBF H 0 1 N N N 45.905 16.696 22.256 7.805 2.323 0.878 HBF C77 69 C77 HBG HBG H 0 1 N N N 56.524 20.751 19.127 -4.489 -1.890 -2.216 HBG C77 70 C77 HBH HBH H 0 1 N N N 55.715 22.413 20.546 -6.500 -1.048 -1.082 HBH C77 71 C77 HBI HBI H 0 1 N N N 53.770 23.584 18.596 -5.099 -0.305 1.387 HBI C77 72 C77 HBM HBM H 0 1 N N N 45.193 13.918 24.142 11.345 2.192 0.384 HBM C77 73 C77 HBN HBN H 0 1 N N N 46.537 14.343 22.225 9.776 1.549 1.936 HBN C77 74 # 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 C77 N1 C2 DOUB Y N 1 C77 N1 C6 SING Y N 2 C77 C2 N3 SING Y N 3 C77 N3 C4 DOUB Y N 4 C77 C4 C5 SING Y N 5 C77 C4 N9 SING Y N 6 C77 C5 C6 DOUB Y N 7 C77 C5 N7 SING Y N 8 C77 C6 N6 SING N N 9 C77 N7 C8 DOUB Y N 10 C77 C8 N9 SING Y N 11 C77 N9 CBI SING N N 12 C77 CAA CBL SING N N 13 C77 CAB CBL SING N N 14 C77 OAD CAZ DOUB N N 15 C77 CAG CBA DOUB Y N 16 C77 CAG NBJ SING Y N 17 C77 CAH CAI SING N N 18 C77 CAH CAJ SING N N 19 C77 CAI CAK SING N N 20 C77 CAJ CAL SING N N 21 C77 CAK CBA SING N N 22 C77 CAL CBF SING N N 23 C77 CAM SAY SING N N 24 C77 CAM CBM SING N N 25 C77 CAN CBE SING N N 26 C77 CAN NBJ SING N N 27 C77 NAR NAS DOUB Y N 28 C77 NAR CBA SING Y N 29 C77 NAS NBJ SING Y N 30 C77 NAT CAZ SING N N 31 C77 NAT CBM SING N N 32 C77 NAU CAZ SING N N 33 C77 NAU CBN SING N N 34 C77 OAV CBE SING N N 35 C77 OAV CBI SING N N 36 C77 OAW CBG SING N N 37 C77 OAW CBL SING N N 38 C77 OAX CBH SING N N 39 C77 OAX CBL SING N N 40 C77 SAY CBF SING N N 41 C77 CBE CBG SING N N 42 C77 CBF CBN SING N N 43 C77 CBG CBH SING N N 44 C77 CBH CBI SING N N 45 C77 CBM CBN SING N N 46 C77 C2 H2 SING N N 47 C77 N6 HN6 SING N N 48 C77 N6 HN6A SING N N 49 C77 C8 H8 SING N N 50 C77 CAA HAA SING N N 51 C77 CAA HAAA SING N N 52 C77 CAA HAAB SING N N 53 C77 CAB HAB SING N N 54 C77 CAB HABA SING N N 55 C77 CAB HABB SING N N 56 C77 CAG HAG SING N N 57 C77 CAH HAH SING N N 58 C77 CAH HAHA SING N N 59 C77 CAI HAI SING N N 60 C77 CAI HAIA SING N N 61 C77 CAJ HAJ SING N N 62 C77 CAJ HAJA SING N N 63 C77 CAK HAK SING N N 64 C77 CAK HAKA SING N N 65 C77 CAL HAL SING N N 66 C77 CAL HALA SING N N 67 C77 CAM HAM SING N N 68 C77 CAM HAMA SING N N 69 C77 CAN HAN SING N N 70 C77 CAN HANA SING N N 71 C77 NAT HNAT SING N N 72 C77 NAU HNAU SING N N 73 C77 CBE HBE SING N N 74 C77 CBF HBF SING N N 75 C77 CBG HBG SING N N 76 C77 CBH HBH SING N N 77 C77 CBI HBI SING N N 78 C77 CBM HBM SING N N 79 C77 CBN HBN SING N N 80 # 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 C77 SMILES ACDLabs 12.01 "O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CC7OC(n4c5ncnc(N)c5nc4)C6OC(OC67)(C)C" C77 InChI InChI 1.03 ;InChI=1S/C25H34N10O4S/c1-25(2)38-19-15(37-23(20(19)39-25)35-12-29-18-21(26)27-11-28-22(18)35)9-34-8-13(32-33-34)6-4-3-5-7-16-17-14(10-40-16)30-24(36)31-17/h8,11-12,14-17,19-20,23H,3-7,9-10H2,1-2H3,(H2,26,27,28)(H2,30,31,36)/t14-,15+,16-,17-,19+,20+,23+/m0/s1 ; C77 InChIKey InChI 1.03 JOAMEQGLLLPUCO-SGEVEQOLSA-N C77 SMILES_CANONICAL CACTVS 3.370 "CC1(C)O[C@@H]2[C@@H](Cn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)O[C@H]([C@@H]2O1)n6cnc7c(N)ncnc67" C77 SMILES CACTVS 3.370 "CC1(C)O[CH]2[CH](Cn3cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)O[CH]([CH]2O1)n6cnc7c(N)ncnc67" C77 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3cnc4c3ncnc4N)Cn5cc(nn5)CCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C" C77 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(OC2C(OC(C2O1)n3cnc4c3ncnc4N)Cn5cc(nn5)CCCCCC6C7C(CS6)NC(=O)N7)C" # 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 C77 "SYSTEMATIC NAME" ACDLabs 12.01 "5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine" C77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3aS,4S,6aR)-4-[5-[1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-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 C77 "Create component" 2012-01-19 PDBJ #