16222377 CDK 1106201350 29 29 0 0 0 0 0 0 0 0999 V2000 2.3645 0.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -1.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -0.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 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 3.7934 0.9529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 0.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 2.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 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 3.7934 0.1279 0.0000 C 0 0 1 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 5.9369 -0.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6513 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 3.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 1.3654 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 4.5079 -0.2846 0.0000 C 0 0 0 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 6.6513 -2.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -1.1096 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 6.6513 0.1279 0.0000 C 0 0 0 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 2.3645 -1.5221 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 2.3645 -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 16 2 0 0 0 0 2 18 2 0 0 0 0 3 24 1 0 0 0 0 4 24 2 0 0 0 0 5 29 1 0 0 0 0 11 6 1 6 0 0 0 6 16 1 0 0 0 0 13 7 1 6 0 0 0 7 18 1 0 0 0 0 10 8 1 6 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 1 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 24 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEBI:158869 > Ile-Tyr-Leu > 2 > (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid > C21H33N3O5 > 407.511 > 407.24202 > 0 > O=C(N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O)[C@@H](N)[C@H](CC)C > InChI=1S/C21H33N3O5/c1-5-13(4)18(22)20(27)23-16(11-14-6-8-15(25)9-7-14)19(26)24-17(21(28)29)10-12(2)3/h6-9,12-13,16-18,25H,5,10-11,22H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t13-,16-,17-,18-/m0/s1 > GVEODXUBBFDBPW-MGHWNKPDSA-N $$$$