Marvin 11140612292D 54 56 0 0 1 0 999 V2000 2.6684 1.2558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0010 1.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 0.4712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3335 1.2558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5885 0.4712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8984 -0.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 -3.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5062 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 -1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5062 -1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 -0.7227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1923 -0.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 -0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1759 1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 0.9274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3509 1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 0.5149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1924 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 1.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 0.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 1.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 0.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 0.9274 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.8595 0.9274 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.5489 1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -0.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 -1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -1.0213 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.1035 -1.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 1.5107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 0.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 2.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4951 0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 -0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4951 0.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 1.3713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -2.7852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 -4.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 13 10 1 0 0 0 0 10 9 1 0 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 16 14 1 0 0 0 0 13 12 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 21 19 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 32 25 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 53 2 0 0 0 0 53 52 1 0 0 0 0 53 54 1 0 0 0 0 M END > CHEBI:15486 > 3-methylbut-2-enoyl-CoA > An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-2-enoic acid. > 3 > CHEBI:27728; CHEBI:1599; CHEBI:11853; CHEBI:11858; CHEBI:23802; CHEBI:20128; CHEBI:4615 > S-(3-methylcrotonoyl)-coenzyme-A; S-(3-Methyl-crotonoyl)-coenzym-A; DMA-CoA; Dimethylacryloyl-CoA; Dimethylacryloyl-CoA; beta,beta-dimethacrylyl-coenzyme A; beta,beta-dimethacrylyl-CoA; 3-Methylcrotonyl-CoA; 3-Methylcrotonoyl-CoA; 3-Methylbut-2-enoyl-CoA; 3,3-dimethacrylyl-coenzyme A; 3,3-dimethacrylyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate} > C26H42N7O17P3S > 849.63594 > 849.15708 > 0 > CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 > InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1 > BXIPALATIYNHJN-ZMHDXICWSA-N > 78242 > C03069 > 15619721 $$$$