145458225 CDK 1106201353 31 32 0 0 0 0 0 0 0 0999 V2000 5.2179 -0.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 4.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 1.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -0.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8961 0.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2815 0.0851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 1.3132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -1.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 2.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1655 -4.1097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9232 0.5290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1159 0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8325 -0.5290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8597 -0.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4742 -0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1272 -1.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8709 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 2.7114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6286 1.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 3.3255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6398 -0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4219 -3.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 3.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 24 2 1 1 0 0 0 3 23 2 0 0 0 0 4 25 1 0 0 0 0 5 25 2 0 0 0 0 13 6 1 6 0 0 0 6 16 1 0 0 0 0 11 7 1 6 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 22 9 1 6 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 30 1 0 0 0 0 26 29 1 0 0 0 0 28 31 1 0 0 0 0 29 31 2 0 0 0 0 M END > CHEBI:164301 > Thr-Trp-Lys > 2 > (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid > C21H31N5O5 > 433.509 > 433.23252 > 0 > O=C(N[C@@H](CCCCN)C(O)=O)[C@@H](NC(=O)[C@@H](N)[C@H](O)C)CC=1C=2C(NC1)=CC=CC2 > InChI=1S/C21H31N5O5/c1-12(27)18(23)20(29)26-17(10-13-11-24-15-7-3-2-6-14(13)15)19(28)25-16(21(30)31)8-4-5-9-22/h2-3,6-7,11-12,16-18,24,27H,4-5,8-10,22-23H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t12-,16+,17+,18+/m1/s1 > MYNYCUXMIIWUNW-IEGACIPQSA-N $$$$