145453707 CDK 1106201350 26 26 0 0 0 0 0 0 0 0999 V2000 4.5079 1.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 3.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 0.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -3.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -0.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 0.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 2.6029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0789 2.1904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3644 3.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 0.1279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6500 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 0.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 3.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -0.2846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7934 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -2.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -2.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -2.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 10 6 1 1 0 0 0 6 14 1 0 0 0 0 12 7 1 1 0 0 0 7 19 1 0 0 0 0 20 8 1 1 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 1 0 0 0 10 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 18 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEBI:158619 > Ala-Tyr-Ile > 2 > (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid > C18H27N3O5 > 365.430 > 365.19507 > 0 > O=C(N[C@@H]([C@H](CC)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)C)CC1=CC=C(O)C=C1 > InChI=1S/C18H27N3O5/c1-4-10(2)15(18(25)26)21-17(24)14(20-16(23)11(3)19)9-12-5-7-13(22)8-6-12/h5-8,10-11,14-15,22H,4,9,19H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t10-,11-,14-,15-/m0/s1 > GCTANJIJJROSLH-GVARAGBVSA-N $$$$