11733963 CDK 1222211049 37 38 0 0 0 0 0 0 0 0999 V2000 4.5079 0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -0.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 -0.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 2.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -5.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 4.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -0.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -1.7779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 1.9346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 0.6971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6513 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -1.3654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2223 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 2.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 3.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 3.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 -0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -3.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -3.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 4.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 3.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -4.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 4.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 3.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 4.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 23 2 0 0 0 0 4 27 2 0 0 0 0 5 34 1 0 0 0 0 6 37 1 0 0 0 0 10 7 1 6 0 0 0 7 14 1 0 0 0 0 12 8 1 1 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 2 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 M END > CHEBI:188834 > Tyropeptin A > 2 > (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide > C28H37N3O6 > 511.619 > 511.26824 > 0 > O=C(NC(CC1=CC=C(O)C=C1)C=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)CC2=CC=C(O)C=C2)C(C)C > InChI=1S/C28H37N3O6/c1-17(2)13-25(35)30-24(15-20-7-11-23(34)12-8-20)27(36)31-26(18(3)4)28(37)29-21(16-32)14-19-5-9-22(33)10-6-19/h5-12,16-18,21,24,26,33-34H,13-15H2,1-4H3,(H,29,37)(H,30,35)(H,31,36)/t21?,24-,26-/m0/s1 > OSMJFYFZOAVCNP-KLZDYHPHSA-N $$$$