145458414 CDK 1106201353 29 30 0 0 0 0 0 0 0 0999 V2000 9.4721 1.9278 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3066 2.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 0.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7668 0.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 -0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9867 0.4631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6013 0.8033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4742 -1.1053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -2.7733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 1.2472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6920 1.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 2.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 -0.4912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1159 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 1.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 0.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 3.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7556 2.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -2.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4085 0.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6649 1.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9596 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 29 1 0 0 0 0 5 29 2 0 0 0 0 10 6 1 1 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 23 7 1 1 0 0 0 13 8 1 1 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 27 28 2 0 0 0 0 M END > CHEBI:164737 > Trp-Leu-Cys > 2 > (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulanylpropanoic acid > C20H28N4O4S > 420.530 > 420.18313 > 0 > SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC=1C=2C(NC1)=CC=CC2)CC(C)C)C(O)=O > InChI=1S/C20H28N4O4S/c1-11(2)7-16(19(26)24-17(10-29)20(27)28)23-18(25)14(21)8-12-9-22-15-6-4-3-5-13(12)15/h3-6,9,11,14,16-17,22,29H,7-8,10,21H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t14-,16-,17-/m0/s1 > CMXACOZDEJYZSK-XIRDDKMYSA-N $$$$