Mrv2104 05272302482D 53 55 0 0 0 0 999 V2000 6.1771 -7.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -8.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 -9.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 -7.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9080 -8.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6225 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3370 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0514 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0514 -7.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7659 -8.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4804 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1948 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9093 -8.2369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.6238 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6238 -9.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3382 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0527 -8.6494 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.3382 -7.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0501 -7.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -8.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -7.8244 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -7.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 -7.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -7.8244 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -7.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 -8.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -7.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 -9.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 -9.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -10.4164 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -10.2449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2111 -10.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 -11.2234 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8444 -9.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 -9.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -8.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -7.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 -8.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -7.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 -7.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 -7.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 -7.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -6.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -6.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -6.9291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3831 -8.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 -9.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -8.5389 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2087 -8.5389 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 32 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 31 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 50 51 2 0 0 0 0 42 51 1 0 0 0 0 27 52 1 0 0 0 0 24 53 1 0 0 0 0 M CHG 5 20 -1 35 -1 37 -1 52 -1 53 -1 M END > NP0339928 > NP-MRD > CC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C([O-])=O > InChI=1/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-5 > QVXMZFTWJVBUHP-UHFFFAOYNA-I > C23H31N7O19P3S > 834.52 > 834.063571874 > 19 > 84 > 71.8939541399208 > 0 > 5 > -5 > 0 > 2-({2-[3-(4-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanamido)propanamido]ethyl}sulfanyl)-2-oxoacetate > -5.902896513112106 > 1 > 3 > -5 > 0.8606812287986286 > 0.8197940258462566 > 4.889497885611101 > 415.0799999999999 > 180.35320000000007 > 21 > 0 > 2-{[2-(3-{4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy(oxido)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanamido}propanamido)ethyl]sulfanyl}-2-oxoacetate > 0 > NP0339928 > oxalyl-CoA $$$$