ChEBI Marvin 08130816532D 58 61 0 0 1 0 999 V2000 35.1914 -6.1754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.5240 -5.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9365 -6.9600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.8565 -6.1754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.1115 -6.9600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.4214 -7.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4457 -10.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1885 -10.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7312 -10.6289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0168 -10.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3023 -10.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7596 -8.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0168 -9.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7596 -8.1539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3307 -8.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0451 -7.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4741 -6.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3471 -5.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7596 -6.5038 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 28.1721 -5.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0451 -6.9163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.3306 -6.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1885 -6.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8385 -6.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4885 -6.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0135 -5.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0135 -7.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6635 -5.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6635 -7.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0135 -6.5038 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 31.6635 -6.5038 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 33.0719 -5.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6265 -7.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8015 -8.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4515 -8.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6265 -8.4525 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 33.6265 -9.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9760 -5.9205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.5892 -6.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3116 -5.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3036 -6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5892 -7.2975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1321 -5.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.0181 -6.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3037 -7.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0181 -7.2974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.7325 -6.0599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9030 -10.2164 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 30.6175 -11.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6175 -10.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3319 -10.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0464 -8.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3319 -9.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7608 -10.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7608 -9.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0464 -10.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0464 -11.4539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7608 -11.8664 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 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 53 51 2 0 0 0 0 51 56 1 0 0 0 0 52 53 1 0 0 0 0 52 55 2 0 0 0 0 56 54 2 0 0 0 0 54 55 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > CHEBI:30305 > N-methylanthraniloyl-CoA > An aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of N-methylanthranilic acid. > 3 > CHEBI:12607; CHEBI:29645 > S-[2-(methylamino)benzoyl]-coenzyme A; N-methylanthranilyl-coenzyme A; N-methylanthranilyl-CoA; N-methylanthraniloyl-coenzyme A; N-Methylanthraniloyl-CoA > 3'-phosphoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate} > C29H43N8O17P3S > 900.68272 > 900.16797 > 0 > CNc1ccccc1C(=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/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1 > DYCZFHXLKCLDQL-SXQYHYLKSA-N > 11032524 > C12092 > 11054106; 15680984; 17165930 $$$$