CDK 1029232202 37 38 0 0 0 0 0 0 0 0999 V2000 5.0013 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 6 0 0 0 4 6 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 24 28 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEBI:203965 > Tyropeptin B > 2 > (2S)-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-4-methylpentanamide > C28H37N3O6 > 511.619 > 511.26824 > 0 > O=C(N[C@H](C(=O)NC(C=O)CC1=CC=C(O)C=C1)CC(C)C)[C@@H](NC(=O)CCC)CC2=CC=C(O)C=C2 > InChI=1S/C28H37N3O6/c1-4-5-26(35)30-25(16-20-8-12-23(34)13-9-20)28(37)31-24(14-18(2)3)27(36)29-21(17-32)15-19-6-10-22(33)11-7-19/h6-13,17-18,21,24-25,33-34H,4-5,14-16H2,1-3H3,(H,29,36)(H,30,35)(H,31,37)/t21?,24-,25-/m0/s1 > SYAOZPXWOOYNES-MHKYCTGGSA-N $$$$