ChEBI Marvin 09040815062D 60 64 0 0 1 0 999 V2000 15.3427 -19.9539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6753 -19.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0878 -20.7385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0078 -19.9539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2628 -20.7385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5727 -21.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5970 -23.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3398 -24.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8825 -24.4074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1681 -23.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4536 -24.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9109 -22.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1681 -23.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9109 -21.9324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4820 -21.9324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1964 -21.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6254 -20.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4984 -19.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9109 -20.2823 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3234 -19.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1964 -20.6948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4819 -20.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3398 -20.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9898 -20.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6398 -20.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1648 -19.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1648 -21.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8148 -19.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8148 -21.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1648 -20.2823 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 11.8148 -20.2823 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 13.2232 -19.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7778 -21.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9528 -22.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6028 -22.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7778 -22.2310 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 13.7778 -23.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1273 -19.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7405 -20.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4629 -18.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4549 -19.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7405 -21.0760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2834 -19.0315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1694 -20.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4550 -21.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1694 -21.0759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8838 -19.8384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0543 -23.9949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7688 -25.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7688 -24.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4833 -23.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0402 -25.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4527 -26.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2777 -26.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6902 -25.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4527 -25.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2777 -25.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8651 -23.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1977 -24.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5326 -24.4074 0.0000 N 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 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 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 21 19 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 32 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 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 59 1 0 0 0 0 52 53 2 0 0 0 0 52 56 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 57 1 0 0 0 0 59 56 1 0 0 0 0 56 57 2 0 0 0 0 60 57 1 0 0 0 0 60 58 1 0 0 0 0 58 59 2 0 0 0 0 M END > CHEBI:12755 > indol-3-ylacetyl-CoA > An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of indol-3-ylacetic acid. > 3 > S-(indol-3-ylacetyl)-coenzyme A; S-(indol-3-ylacetyl)-CoA; indol-3-ylacetyl-coenzyme A > 3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate] > C31H43N8O17P3S > 924.70412 > 924.16797 > 0 > CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12 > InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1 > WXOGUAPLOCTRFO-HSJNEKGZSA-N $$$$