71472182 CDK 1106201350 29 30 0 0 0 0 0 0 0 0999 V2000 7.1272 -3.0824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 0.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 -2.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -2.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8961 -0.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 0.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 1.7264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -2.9084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2815 -1.0700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 2.1704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8848 1.5563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9232 -0.6262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1159 -0.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 2.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -1.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4742 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -2.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8325 -1.6842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 -1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -3.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6398 -1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 29 1 0 0 0 0 5 29 2 0 0 0 0 12 6 1 6 0 0 0 6 16 1 0 0 0 0 11 7 1 6 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 19 1 0 0 0 0 23 9 1 6 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 1 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 20 25 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 M END > CHEBI:158817 > Ile-Trp-Cys > 2 > (2R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulanylpropanoic acid > C20H28N4O4S > 420.530 > 420.18313 > 0 > SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@H](CC)C)CC=1C=2C(NC1)=CC=CC2)C(O)=O > InChI=1S/C20H28N4O4S/c1-3-11(2)17(21)19(26)23-15(18(25)24-16(10-29)20(27)28)8-12-9-22-14-7-5-4-6-13(12)14/h4-7,9,11,15-17,22,29H,3,8,10,21H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t11-,15-,16-,17-/m0/s1 > CZOAJJGXTGUYOJ-SPOWBLRKSA-N $$$$